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BioLiP

PDB CCD ID: 1S7
Number of entries in BioLiP: 9
Chemical formula: C15 H16 N2 O5 S2
InChI: InChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1
InChIKey: BMQDZZSQSZJJQV-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2
ACDLabs 12.01O=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)\C(=C)CS2
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.370CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
Name:(2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefoxitin, bound form
ZINC: ZINC000263620276
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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