BioLiP

PDB

BioLiP

PDB CCD ID:

A1D64

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2 S

InChI:

InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1

InChIKey:

MKNUDZLYGPHPRY-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CSc1ccc(N)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)SCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1N)SC[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](CSc1ccc(N)cc1)C(O)=O

Name:

(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid;
S-(4-aminophenyl)cysteine

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).