Chemical Components in the PDB

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XG8 : Summary

Code

XG8

One-letter code

X

Molecule name

N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-sulfanyl-~{N}-(3-thiophen-2-ylphenyl)sulfonyl-propanamide

Formula

C13 H14 N2 O3 S3

Formal charge

0

Molecular weight

342.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 SCC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cccs1
SMILES CACTVS 3.385 N[CH](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sccc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)NC(=O)C(CS)N)c2cccs2
Canonical SMILES CACTVS 3.385 N[C@@H](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CS)N)c2cccs2

IUPAC InChI

InChI=1S/C13H14N2O3S3/c14-11(8-19)13(16)15-21(17,18)10-4-1-3-9(7-10)12-5-2-6-20-12/h1-7,11,19H,8,14H2,(H,15,16)/t11-/m0/s1

IUPAC InChI key

SSWPXZNBBMHIKF-NSHDSACASA-N
XG8

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-15

Last modified at

2022-12-02

Status

Released

Obsoleted

Not Assigned