BioLiP

PDB

BioLiP

PDB CCD ID:

JOU

Number of entries in BioLiP:

Chemical formula:

C15 H19 N7 O6 S3

InChI:

InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1

InChIKey:

VZQGYYZNCGIOGL-AOAMOSOWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(nnn1)SC[C@H]2CS[C@@H](N=C2C(=O)O)[C@@](C(=O)O)(NC(=O)CSCC#N)OC
CACTVS 3.385	CO[C@](NC(=O)CSCC#N)([C@H]1SC[C@H](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
CACTVS 3.385	CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1c(nnn1)SCC2CSC(N=C2C(=O)O)C(C(=O)O)(NC(=O)CSCC#N)OC

Name:

(2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
hydrolysed cefmetazole

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).