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1CX2_S58_A_701
RCSB PDB01141507103D
Coordinates from PDB:1CX2:A:701 Model:1 without hydrogens
26 28 0 0 0 0 999 V2000
27.5570 21.7340 16.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3220 22.0290 16.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3340 21.1490 18.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3530 20.7370 19.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0280 21.4680 17.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4160 20.4550 17.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 20.2640 17.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2860 21.0960 16.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9030 22.1120 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2840 22.2960 16.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0700 22.6920 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3580 24.0720 14.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2700 24.6760 13.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9040 23.9150 12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5890 22.5600 12.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6730 21.9420 13.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3740 21.6570 17.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0470 21.1010 18.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1480 19.1560 17.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0440 21.3160 15.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8590 21.6450 17.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9990 24.6630 10.8360 Br 0 0 0 0 0 0 0 0 0 0 0 0
28.7090 21.8160 19.9730 F 0 0 0 0 0 0 0 0 0 0 0 0
29.4120 20.1820 18.6220 F 0 0 0 0 0 0 0 0 0 0 0 0
27.7870 19.8300 20.0360 F 0 0 0 0 0 0 0 0 0 0 0 0
19.4820 20.8620 16.7780 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
19 26 1 0 0 0 0
20 26 2 0 0 0 0
21 26 2 0 0 0 0
A 1
C1
A 2
C2
A 3
C3
A 4
C4
A 5
C5
A 6
C6
A 7
C7
A 8
C8
A 9
C9
A 10
C10
A 11
C11
A 12
C12
A 13
C13
A 14
C14
A 15
C15
A 16
C16
A 17
N1
A 18
N2
A 19
N3
A 20
O1
A 21
O2
A 22
BR1
A 23
F1
A 24
F2
A 25
F3
A 26
S1
M END
> <InstanceId>
1CX2_S58_A_701
> <ChemCompId>
S58
> <PdbId>
1CX2
> <ChainId>
A
> <ResidueNumber>
701
> <InsertionCode>
> <Model>
1
> <AltIds>
> <MissingHeavyAtoms>
0
> <ObservedFormula>
C16 N3 O2 F3 S Br
> <Name>
1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE
> <SystematicName>
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
> <Synonyms>
> <Type>
NON-POLYMER
> <Formula>
C16 H11 Br F3 N3 O2 S
> <MolecularWeight>
446.242
> <ModifiedDate>
2011-06-04
> <Parent>
> <OneLetterCode>
> <SubcomponentList>
> <AmbiguousFlag>
N
> <InChI>
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
> <InChIKey>
OYZKFVIVPRQRQQ-UHFFFAOYSA-N
> <SMILES>
c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br
$$$$
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