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1RF2_BV4_D_104
RCSB PDB12061703533D
Coordinates from PDB:1RF2:D:104 Model:1 without hydrogens
24 25 0 0 0 0 999 V2000
-11.5900 -22.4590 2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8340 -21.3730 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2130 -21.1300 4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8640 -22.2580 5.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4510 -19.9300 4.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0460 -20.2480 5.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6650 -18.7310 4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8350 -17.4940 4.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1160 -16.3730 3.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2720 -19.0180 2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0310 -20.0940 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4370 -19.8330 2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7930 -18.8340 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0830 -19.1480 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9110 -17.5210 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2890 -16.5080 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3710 -15.2520 1.3150 N 0 3 0 0 0 0 0 0 0 0 0 0
-13.7090 -14.1930 0.4560 O 0 5 0 0 0 0 0 0 0 0 0 0
-13.0840 -14.9890 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5740 -16.8290 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4620 -18.1390 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7550 -18.5000 -2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5030 -19.6210 -2.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2810 -17.5120 -3.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
M CHG 2 17 1 18 -1
A 1
O31
A 2
C73
A 3
C72
A 4
O30
A 5
C71
A 6
O29
A 7
C70
A 8
C75
A 9
O32
A 10
O28
A 11
C74
A 12
O25
A 13
C66
A 14
C65
A 15
C67
A 16
C68
A 17
N14
A 18
O27
A 19
O26
A 20
C69
A 21
C64
A 22
C13
A 23
O24
A 24
N13
M END
> <InstanceId>
1RF2_BV4_D_104
> <ChemCompId>
BV4
> <PdbId>
1RF2
> <ChainId>
D
> <ResidueNumber>
104
> <InsertionCode>
> <Model>
1
> <AltIds>
> <MissingHeavyAtoms>
102
> <ObservedFormula>
C13 N2 O9
> <Name>
1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE
> <SystematicName>
[2-amino-3-[3-[2-[2-[3-[[2-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propylamino]-3,4-dioxo-1-cyclobutenyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]propyl] N-[3-[2-[2-[3-[[2-[3-[4-[3-[[3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonylamino]propyl]piperazin-1-yl]propylamino]-3,4-dioxo-1-cyclobutenyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
> <Synonyms>
BV4
> <Type>
NON-POLYMER
> <Formula>
C79 H123 N15 O32
> <MolecularWeight>
1794.9
> <ModifiedDate>
2011-06-04
> <Parent>
> <OneLetterCode>
> <SubcomponentList>
> <AmbiguousFlag>
N
> <InChI>
InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53?,58-,59?,64+,65?,70+,71?,72-,73?,76+,77?/m1/s1
> <InChIKey>
BPHYTQORKHDHAH-OHNHNXIVSA-N
> <SMILES>
c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC4=C(C(=O)C4=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)NCCCOCCOCCOCCCNC5=C(C(=O)C5=O)NCCCN6CCN(CC6)CCCNC(=O)c7cc(cc(c7)O[C@@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)CO)O)O)O)[N+](=O)[O-])N
$$$$
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