BioLiP

PDB

BioLiP

PDB CCD ID:

2V0

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O4 S

InChI:

InChI=1S/C8H12N2O4S/c1-3-2-15-6(4(9)7(11)12)10-5(3)8(13)14/h4,6,10H,2,9H2,1H3,(H,11,12)(H,13,14)/t4-,6+/m0/s1

InChIKey:

WFPVQOKEJDXMTD-UJURSFKZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(N[CH](SC1)[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	CC1=C(NC(SC1)C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.6	CC1=C(N[C@H](SC1)[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.385	CC1=C(N[C@H](SC1)[C@H](N)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)C1SCC(=C(C(=O)O)N1)C

Name:

(2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
7-aminodeacetoxycephalosporanic acid, hydrolyzed form

ZINC:

ZINC000103524509

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).