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BioLiP

PDB CCD ID: CLS
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)Cc3sccc3)C2=O)C(O)=O
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0CC(=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, Peter L 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).

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