SEQ2FUN

BioLiP

PDB CCD ID: 4KO
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N7 O5 S3
InChI: InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
InChIKey: SNBUBQHDYVFSQF-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C
ACDLabs 12.01N#CCSCC(=O)NC3(OC)C(=O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O
CACTVS 3.370CO[C]1(NC(=O)CSCC#N)[CH]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C
Name:(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
Cefmetazole
ChEMBL: CHEMBL1201195
DrugBank: DB00274
ZINC: ZINC000003830417
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).