Chemical Components in the PDB

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Q0G : Summary

Code

Q0G

One-letter code

X

Molecule name

5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 2.0.7 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoic acid

Formula

C25 H27 N3 O4 S2

Formal charge

0

Molecular weight

497.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CN(c1ccccc1)CCN2S(=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O
SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)c4ccccc4

IUPAC InChI

InChI=1S/C25H27N3O4S2/c29-25(30)23-19-22(33-18-13-20-7-3-1-4-8-20)11-12-24(23)26-34(31,32)28-16-14-27(15-17-28)21-9-5-2-6-10-21/h1-12,19,26H,13-18H2,(H,29,30)

IUPAC InChI key

DTSFWGSGVLNQNG-UHFFFAOYSA-N
Q0G

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-30

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned