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BioLiP

PDB CCD ID: CES
Number of entries in BioLiP: 9
Chemical formula: C15 H17 N3 O7 S
InChI: InChI=1S/C15H17N3O7S/c1-7-6-26-13(17-9(7)14(20)21)11(15(22)23)16-12(19)10(18-24-2)8-4-3-5-25-8/h3-5,11,13,17H,6H2,1-2H3,(H,16,19)(H,20,21)(H,22,23)/b18-10-/t11-,13+/m0/s1
InChIKey: XTOFBDKWRLNHGR-LHLQUDMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c2ccco2)C(=O)O
CACTVS 3.341CON=C(C(=O)N[CH]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2occc2
CACTVS 3.341CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)\c2occc2
OpenEye OEToolkits 1.5.0CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(=NOC)c2ccco2)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)/C(=N\OC)c1occc1)C2SCC(=C(N2)C(=O)O)C
Name:2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
CEFUROXIME (INHIBITION FORM)
ZINC: ZINC000103536170
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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