SEQ2FUN

BioLiP

PDB CCD ID: SMX
Number of entries in BioLiP: 4
Chemical formula: C18 H18 N6 O5 S2
InChI: InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1nnnc1SCC2=C(N3[CH](SC2)[CH](NC(=O)[CH](O)c4ccccc4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O
CACTVS 3.370Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O
ACDLabs 12.01O=C(O)C=2N4C(=O)C(NC(=O)C(O)c1ccccc1)C4SCC=2CSc3nnnn3C
Name:(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
CEFAMANDOLE, free form
ChEMBL: CHEMBL1146
DrugBank: DB01326
ZINC: ZINC000003830394
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).