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data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
Z57-a Z57-a (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol pyranose 35 20 .
data_comp_Z57-a
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
Z57-a C1A C CR6 0 33.838 24.351 30.085
Z57-a O1 O OH1 0 32.566 24.871 30.160
Z57-a C2A C CR6 0 34.186 23.353 29.159
Z57-a C3A C CR16 0 35.501 22.883 29.146
Z57-a C4A C CR6 0 36.451 23.378 30.032
Z57-a O4A O OH1 0 37.739 22.898 30.004
Z57-a C5A C CR6 0 36.075 24.366 30.943
Z57-a BR5 BR BR 0 37.352 25.057 32.160
Z57-a C6A C CR16 0 34.777 24.855 30.975
Z57-a C1 C CH1 0 33.179 22.794 28.177
Z57-a C2 C CH1 0 33.413 23.314 26.757
Z57-a O2 O OH1 0 33.214 24.731 26.730
Z57-a C3 C CH1 0 32.456 22.641 25.774
Z57-a O3 O OH1 0 32.782 23.029 24.440
Z57-a C4 C CH1 0 32.517 21.124 25.904
Z57-a O4 O OH1 0 31.521 20.523 25.078
Z57-a C5 C CH1 0 32.292 20.710 27.364
Z57-a O5 O O2 0 33.266 21.360 28.205
Z57-a C6 C CH2 0 32.431 19.221 27.595
Z57-a O6 O OH1 0 33.736 18.751 27.258
Z57-a HO1 H H 0 32.450 25.724 30.173
Z57-a H3A H H 0 35.746 22.218 28.529
Z57-a HO4A H H 0 37.899 22.105 29.710
Z57-a H6 H H 0 34.535 25.520 31.592
Z57-a H1 H H 0 32.269 23.054 28.462
Z57-a H2 H H 0 34.344 23.119 26.488
Z57-a HO2 H H 0 33.475 25.032 25.989
Z57-a H3 H H 0 31.532 22.936 25.971
Z57-a HO3 H H 0 32.159 22.791 23.927
Z57-a H4 H H 0 33.406 20.816 25.612
Z57-a HO4 H H 0 30.752 20.771 25.318
Z57-a H5 H H 0 31.388 20.997 27.641
Z57-a H61 H H 0 31.767 18.744 27.056
Z57-a H62 H H 0 32.254 19.024 28.539
Z57-a HO6 H H 0 34.309 19.120 27.763
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
Z57-a C1A C2A DOUBLE y 1.398 0.0100 1.398 0.0100
Z57-a C1A O1 SINGLE n 1.374 0.0155 1.374 0.0155
Z57-a C1A C6A SINGLE y 1.384 0.0109 1.384 0.0109
Z57-a C2A C1 SINGLE n 1.510 0.0100 1.510 0.0100
Z57-a C2A C3A SINGLE y 1.390 0.0100 1.390 0.0100
Z57-a C3A C4A DOUBLE y 1.386 0.0100 1.386 0.0100
Z57-a C4A O4A SINGLE n 1.374 0.0155 1.374 0.0155
Z57-a C4A C5A SINGLE y 1.393 0.0117 1.393 0.0117
Z57-a C5A C6A DOUBLE y 1.385 0.0100 1.385 0.0100
Z57-a C5A BR5 SINGLE n 1.894 0.0100 1.894 0.0100
Z57-a C1 C2 SINGLE n 1.528 0.0100 1.528 0.0100
Z57-a C1 O5 SINGLE n 1.432 0.0124 1.432 0.0124
Z57-a C2 C3 SINGLE n 1.527 0.0100 1.527 0.0100
Z57-a C2 O2 SINGLE n 1.431 0.0107 1.431 0.0107
Z57-a C3 O3 SINGLE n 1.427 0.0125 1.427 0.0125
Z57-a C3 C4 SINGLE n 1.520 0.0154 1.520 0.0154
Z57-a C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176
Z57-a C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200
Z57-a C5 C6 SINGLE n 1.511 0.0136 1.511 0.0136
Z57-a C5 O5 SINGLE n 1.439 0.0100 1.439 0.0100
Z57-a C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200
Z57-a O1 HO1 SINGLE n 0.966 0.0059 0.861 0.0200
Z57-a C3A H3A SINGLE n 1.082 0.0130 0.940 0.0137
Z57-a O4A HO4A SINGLE n 0.966 0.0059 0.861 0.0200
Z57-a C6A H6 SINGLE n 1.082 0.0130 0.939 0.0104
Z57-a C1 H1 SINGLE n 1.089 0.0100 0.989 0.0100
Z57-a C2 H2 SINGLE n 1.089 0.0100 0.988 0.0151
Z57-a O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200
Z57-a C3 H3 SINGLE n 1.089 0.0100 0.990 0.0140
Z57-a O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200
Z57-a C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131
Z57-a O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200
Z57-a C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182
Z57-a C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184
Z57-a C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184
Z57-a O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
Z57-a C2A C1A O1 119.729 3.00
Z57-a C2A C1A C6A 120.542 1.50
Z57-a O1 C1A C6A 119.729 3.00
Z57-a C1A O1 HO1 120.000 3.00
Z57-a C1A C2A C1 120.931 2.27
Z57-a C1A C2A C3A 118.667 1.50
Z57-a C1 C2A C3A 120.402 1.50
Z57-a C2A C3A C4A 120.515 1.50
Z57-a C2A C3A H3A 119.485 1.50
Z57-a C4A C3A H3A 119.998 1.50
Z57-a C3A C4A O4A 120.374 3.00
Z57-a C3A C4A C5A 119.253 1.50
Z57-a O4A C4A C5A 120.374 3.00
Z57-a C4A O4A HO4A 120.000 3.00
Z57-a C4A C5A C6A 121.650 1.50
Z57-a C4A C5A BR5 119.319 1.50
Z57-a C6A C5A BR5 119.032 1.50
Z57-a C1A C6A C5A 119.376 1.50
Z57-a C1A C6A H6 120.234 1.50
Z57-a C5A C6A H6 120.390 1.50
Z57-a C2A C1 C2 112.164 2.36
Z57-a C2A C1 O5 107.987 1.50
Z57-a C2A C1 H1 108.577 1.50
Z57-a C2 C1 O5 110.064 1.62
Z57-a C2 C1 H1 108.791 1.50
Z57-a O5 C1 H1 108.606 1.50
Z57-a C1 C2 C3 110.123 3.00
Z57-a C1 C2 O2 109.334 1.86
Z57-a C1 C2 H2 109.340 1.50
Z57-a C3 C2 O2 110.081 2.02
Z57-a C3 C2 H2 109.166 1.50
Z57-a O2 C2 H2 108.790 1.50
Z57-a C2 O2 HO2 109.099 3.00
Z57-a C2 C3 O3 110.081 2.02
Z57-a C2 C3 C4 110.796 1.54
Z57-a C2 C3 H3 109.166 1.50
Z57-a O3 C3 C4 110.243 1.88
Z57-a O3 C3 H3 108.767 1.50
Z57-a C4 C3 H3 108.653 1.50
Z57-a C3 O3 HO3 108.895 2.41
Z57-a C3 C4 O4 110.101 1.97
Z57-a C3 C4 C5 110.272 1.76
Z57-a C3 C4 H4 109.032 1.50
Z57-a O4 C4 C5 109.072 2.07
Z57-a O4 C4 H4 109.194 1.50
Z57-a C5 C4 H4 109.223 1.50
Z57-a C4 O4 HO4 109.564 3.00
Z57-a C4 C5 C6 112.996 1.59
Z57-a C4 C5 O5 109.378 1.54
Z57-a C4 C5 H5 108.960 1.50
Z57-a C6 C5 O5 107.094 1.51
Z57-a C6 C5 H5 109.269 1.50
Z57-a O5 C5 H5 108.995 1.50
Z57-a C1 O5 C5 112.489 1.50
Z57-a C5 C6 O6 111.299 2.09
Z57-a C5 C6 H61 109.363 1.50
Z57-a C5 C6 H62 109.363 1.50
Z57-a O6 C6 H61 109.265 1.50
Z57-a O6 C6 H62 109.265 1.50
Z57-a H61 C6 H62 108.155 1.50
Z57-a C6 O6 HO6 109.472 2.41
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
Z57-a nu0 C1 O5 C5 C4 64.556 10.0 3
Z57-a nu1 O5 C5 C4 C3 -57.107 10.0 3
Z57-a nu2 C5 C4 C3 C2 51.141 10.0 3
Z57-a nu3 C4 C3 C2 C1 -51.182 10.0 3
Z57-a nu4 C3 C2 C1 O5 57.407 10.0 3
Z57-a nu5 C2 C1 O5 C5 -64.832 10.0 3
Z57-a const_sp2_sp2_1 C6A C1A C2A C3A 0.000 5.0 2
Z57-a const_sp2_sp2_2 C6A C1A C2A C1 180.000 5.0 2
Z57-a const_sp2_sp2_3 O1 C1A C2A C3A 180.000 5.0 2
Z57-a const_sp2_sp2_4 O1 C1A C2A C1 0.000 5.0 2
Z57-a const_sp2_sp2_5 C1A C2A C3A C4A 0.000 5.0 2
Z57-a const_sp2_sp2_6 C1A C2A C3A H3A 180.000 5.0 2
Z57-a const_sp2_sp2_7 C1 C2A C3A C4A 180.000 5.0 2
Z57-a const_sp2_sp2_8 C1 C2A C3A H3A 0.000 5.0 2
Z57-a const_sp2_sp2_9 C2A C3A C4A C5A 0.000 5.0 2
Z57-a const_10 C2A C3A C4A O4A 180.000 10.0 2
Z57-a const_11 H3A C3A C4A C5A 180.000 10.0 2
Z57-a const_12 H3A C3A C4A O4A 0.000 10.0 2
Z57-a const_13 C3A C4A C5A C6A 0.000 10.0 2
Z57-a const_14 C3A C4A C5A BR5 180.000 10.0 2
Z57-a const_15 O4A C4A C5A C6A 180.000 10.0 2
Z57-a const_16 O4A C4A C5A BR5 0.000 10.0 2
Z57-a const_17 C4A C5A C6A C1A 0.000 10.0 2
Z57-a const_18 C4A C5A C6A H6 180.000 10.0 2
Z57-a const_19 BR5 C5A C6A C1A 180.000 10.0 2
Z57-a const_20 BR5 C5A C6A H6 0.000 10.0 2
Z57-a sp2_sp2_1 C2A C1A O1 HO1 180.000 5.0 2
Z57-a sp2_sp2_2 C6A C1A O1 HO1 0.000 5.0 2
Z57-a const_21 C2A C1A C6A C5A 0.000 10.0 2
Z57-a const_22 C2A C1A C6A H6 180.000 10.0 2
Z57-a const_23 O1 C1A C6A C5A 180.000 10.0 2
Z57-a const_24 O1 C1A C6A H6 0.000 10.0 2
Z57-a sp2_sp3_1 C1A C2A C1 C2 150.000 10.0 6
Z57-a sp2_sp3_2 C1A C2A C1 O5 -90.000 10.0 6
Z57-a sp2_sp3_3 C1A C2A C1 H1 30.000 10.0 6
Z57-a sp2_sp3_4 C3A C2A C1 C2 -30.000 10.0 6
Z57-a sp2_sp3_5 C3A C2A C1 O5 90.000 10.0 6
Z57-a sp2_sp3_6 C3A C2A C1 H1 -150.000 10.0 6
Z57-a sp2_sp2_3 C3A C4A O4A HO4A 180.000 5.0 2
Z57-a sp2_sp2_4 C5A C4A O4A HO4A 0.000 5.0 2
Z57-a sp3_sp3_43 C1 C2 O2 HO2 180.000 10.0 3
Z57-a sp3_sp3_44 C3 C2 O2 HO2 60.000 10.0 3
Z57-a sp3_sp3_45 H2 C2 O2 HO2 -60.000 10.0 3
Z57-a sp3_sp3_46 C2 C3 O3 HO3 180.000 10.0 3
Z57-a sp3_sp3_47 C4 C3 O3 HO3 60.000 10.0 3
Z57-a sp3_sp3_48 H3 C3 O3 HO3 -60.000 10.0 3
Z57-a sp3_sp3_49 C3 C4 O4 HO4 180.000 10.0 3
Z57-a sp3_sp3_50 C5 C4 O4 HO4 60.000 10.0 3
Z57-a sp3_sp3_51 H4 C4 O4 HO4 -60.000 10.0 3
Z57-a sp3_sp3_52 C4 C5 C6 O6 180.000 10.0 3
Z57-a sp3_sp3_53 C4 C5 C6 H61 -60.000 10.0 3
Z57-a sp3_sp3_54 C4 C5 C6 H62 60.000 10.0 3
Z57-a sp3_sp3_55 O5 C5 C6 O6 60.000 10.0 3
Z57-a sp3_sp3_56 O5 C5 C6 H61 180.000 10.0 3
Z57-a sp3_sp3_57 O5 C5 C6 H62 -60.000 10.0 3
Z57-a sp3_sp3_58 H5 C5 C6 O6 -60.000 10.0 3
Z57-a sp3_sp3_59 H5 C5 C6 H61 60.000 10.0 3
Z57-a sp3_sp3_60 H5 C5 C6 H62 180.000 10.0 3
Z57-a sp3_sp3_61 C5 C6 O6 HO6 180.000 10.0 3
Z57-a sp3_sp3_62 H61 C6 O6 HO6 60.000 10.0 3
Z57-a sp3_sp3_63 H62 C6 O6 HO6 -60.000 10.0 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
Z57-a chir_1 C1 O5 C2 C2A positive
Z57-a chir_2 C2 O2 C1 C3 negative
Z57-a chir_3 C3 O3 C4 C2 negative
Z57-a chir_4 C4 O4 C5 C3 positive
Z57-a chir_5 C5 O5 C4 C6 negative
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
Z57-a plan-1 BR5 0.020
Z57-a plan-1 C1 0.020
Z57-a plan-1 C1A 0.020
Z57-a plan-1 C2A 0.020
Z57-a plan-1 C3A 0.020
Z57-a plan-1 C4A 0.020
Z57-a plan-1 C5A 0.020
Z57-a plan-1 C6A 0.020
Z57-a plan-1 H3A 0.020
Z57-a plan-1 H6 0.020
Z57-a plan-1 O1 0.020
Z57-a plan-1 O4A 0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
Z57-a SMILES ACDLabs 12.01 Brc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
Z57-a SMILES_CANONICAL CACTVS 3.370 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O
Z57-a SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O
Z57-a SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Z57-a SMILES "OpenEye OEToolkits" 1.7.0 c1c(c(cc(c1O)Br)O)C2C(C(C(C(O2)CO)O)O)O
Z57-a InChI InChI 1.03 InChI=1S/C12H15BrO7/c13-5-2-6(15)4(1-7(5)16)12-11(19)10(18)9(17)8(3-14)20-12/h1-2,8-12,14-19H,3H2/t8-,9-,10+,11-,12+/m1/s1
Z57-a InChIKey InChI 1.03 UXXJNKKJRCGMAK-ZIQFBCGOSA-N
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
Z57-a acedrg 243 "dictionary generator"
Z57-a acedrg_database 11 "data source"
Z57-a rdkit 2017.03.2 "Chemoinformatics tool"
Z57-a refmac5 5.8.0238 "optimization tool"
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