BioLiP

PDB

BioLiP

PDB CCD ID:

CLS

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O6 S2

InChI:

InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

InChIKey:

XIURVHNZVLADCM-IUODEOHRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
CACTVS 3.341	CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)Cc3sccc3)C2=O)C(O)=O
CACTVS 3.341	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O
ACDLabs 10.04	O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O

Name:

CEPHALOTHIN;
3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL617

DrugBank:

DB00456

ZINC:

ZINC000003830507

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).