BioLiP

PDB

BioLiP

PDB CCD ID:

XG8

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O3 S3

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

InChIKey:

SSWPXZNBBMHIKF-NSHDSACASA-N

SMILES:

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

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).