BioLiP

PDB

BioLiP

PDB CCD ID:

ZT9

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O2 S

InChI:

InChI=1S/C9H11NO2S/c1-12-7-4-2-6(3-5-7)8(10)9(11)13/h2-5,8H,10H2,1H3,(H,11,13)/t8-/m1/s1

InChIKey:

INSVIGJTBISSTF-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(C(=S)O)N
ACDLabs 12.01	COc1ccc(cc1)C(N)C(O)=S
CACTVS 3.385	COc1ccc(cc1)[C@@H](N)C(O)=S
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)[C@H](C(=S)O)N
CACTVS 3.385	COc1ccc(cc1)[CH](N)C(O)=S

Name:

(2R)-amino(4-methoxyphenyl)ethanethioic O-acid

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).