BioLiP

PDB

BioLiP

PDB CCD ID:

QNW

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c1-5-2-3-7(9(13)8(5)12)16-4-6(11)10(14)15/h2-3,6,12-13H,4,11H2,1H3,(H,14,15)/t6-/m0/s1

InChIKey:

FMLUMWBOFIKJEP-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(SC[CH](N)C(O)=O)c(O)c1O
CACTVS 3.385	Cc1ccc(SC[C@H](N)C(O)=O)c(O)c1O
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1O)O)SCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1O)O)SC[C@@H](C(=O)O)N

Name:

3-methylcatechol 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).