BioLiP

PDB

BioLiP

PDB CCD ID:

CS1

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2 S2

InChI:

InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1

InChIKey:

ZHCKRZMSUKPEHB-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N
CACTVS 3.341	N[C@@H](CSSc1ccccc1N)C(O)=O
CACTVS 3.341	N[CH](CSSc1ccccc1N)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)N)SSCC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSSc1ccccc1N

Name:

S-(2-ANILINYL-SULFANYL)-CYSTEINE;
3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE

ZINC:

ZINC000058632180

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).