BioLiP

PDB

BioLiP

PDB CCD ID:

JJL

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O4 S

InChI:

InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1

InChIKey:

ZARNOYAJRQCTEJ-WPRPVWTQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(N)CSC(O)c1cncc(OC)c1
CACTVS 3.370	COc1cncc(c1)[CH](O)SC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0	COc1cc(cnc1)C(O)SCC(C(=O)O)N
OpenEye OEToolkits 1.7.0	COc1cc(cnc1)[C@@H](O)SC[C@@H](C(=O)O)N
CACTVS 3.370	COc1cncc(c1)[C@@H](O)SC[C@H](N)C(O)=O

Name:

S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine

ZINC:

ZINC000058650374

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).