BioLiP

PDB

BioLiP

PDB CCD ID:

8XI

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N3 O4 S

InChI:

InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

InChIKey:

QYIYFLOTGYLRGG-GPCCPHFNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O)N
CACTVS 3.385	N[CH](C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)Cl)C(=O)O)N

Name:

Cefaclor;
(6R,7R)-7-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChEMBL:

CHEMBL680

DrugBank:

DB00833

ZINC:

ZINC000003812869

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).