SEQ2FUN

BioLiP

PDB CCD ID: UJ9
Number of entries in BioLiP: 2
Chemical formula: C19 H29 N6 O5 S2
InChI: InChI=1S/C19H28N6O5S2/c1-25(5-3-4-6-25)7-11-9-31-17(23-14(11)18(28)29)12(8-26)21-16(27)15(24-30-2)13-10-32-19(20)22-13/h10-12,17,26H,3-9H2,1-2H3,(H3-,20,21,22,27,28,29)/p+1/b24-15-/t11-,12-,17-/m1/s1
InChIKey: XJYXJMZNAZABOJ-BNWKVGSUSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+]1(CCCC1)C[C@@H]2CS[C@@H](N=C2C(=O)O)[C@@H](CO)NC(=O)/C(=N\OC)/c3csc(n3)N
OpenEye OEToolkits 2.0.7C[N+]1(CCCC1)CC2CSC(N=C2C(=O)O)C(CO)NC(=O)C(=NOC)c3csc(n3)N
CACTVS 3.385CON=C(C(=O)N[CH](CO)[CH]1SC[CH](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3
CACTVS 3.385CO\N=C(/C(=O)N[C@H](CO)[C@H]1SC[C@@H](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3
Name:Cefepime (open);
(2R,5S)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefepimum (reacted)
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).