BioLiP

PDB

BioLiP

PDB CCD ID:

QO5

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O4 S

InChI:

InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1

InChIKey:

RAYLAPVRHGMZKQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O
CACTVS 3.385	Cc1cc(C)c(SC[C@H](N)C(O)=O)c(O)c1O
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1O)O)SC[C@@H](C(=O)O)N)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1O)O)SCC(C(=O)O)N)C

Name:

3,5-dimethylcatechol 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).