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BioLiP

PDB CCD ID: KEF
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O8 S
InChI: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,6,10-11,14H,5H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,11-,14-/m1/s1
InChIKey: AIEMBSSBMKFDGU-HPUGUEDKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2N1C(C(=CSC1C2NC(=O)C(=N\OC)/c3occc3)COC(=O)N)C(=O)O
OpenEye OEToolkits 1.5.0CON=C(c1ccco1)C(=O)NC2C3N(C2=O)C(C(=CS3)COC(=O)N)C(=O)O
CACTVS 3.341CON=C(C(=O)N[CH]1[CH]2SC=C(COC(N)=O)[CH](N2C1=O)C(O)=O)c3occc3
OpenEye OEToolkits 1.5.0CON=C(c1ccco1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(C(=CS3)COC(=O)N)C(=O)O
CACTVS 3.341CO\N=C(C(=O)N[C@H]1[C@H]2SC=C(COC(N)=O)[C@@H](N2C1=O)C(O)=O)\c3occc3
Name:CEFUROXIME (OCT-3-ENE FORM);
(6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-ENE-2-CARB OXYLIC ACID;
(6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBOXYLIC ACID
ZINC: ZINC000058638845
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)(download the PDF file).
  • 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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