Chemical Components in the PDB

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Q0D : Summary

Code

Q0D

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
OpenEye OEToolkits 2.0.7 2-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid

Formula

C25 H21 N O4 S2

Formal charge

0

Molecular weight

463.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)

IUPAC InChI key

NSEKHDVVZNMXDE-UHFFFAOYSA-N
Q0D

wwPDB Information

Atom count

53 (32 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