SEQ2FUN

BioLiP

PDB CCD ID: NZM
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N5 O7 S2
InChI: InChI=1S/C16H17N5O7S2/c1-2-7-5-29-14(20-11(7)15(26)27)8(3-22)18-13(25)12(21-28-4-10(23)24)9-6-30-16(17)19-9/h2-3,6,8,14,20H,1,4-5H2,(H2,17,19)(H,18,25)(H,23,24)(H,26,27)/b21-12-/t8-,14-/m1/s1
InChIKey: LIFBJXSMIMSLKH-VSOMHRBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOCC(=O)O)c2csc(n2)N)C(=O)O
OpenEye OEToolkits 2.0.7C=CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)O
CACTVS 3.385Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)C=C)C(O)=O
CACTVS 3.385Nc1scc(n1)/C(=N/OCC(O)=O)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C=C)C(O)=O
ACDLabs 12.01OC(=O)CO\N=C(/C(=O)NC(C=O)C1SCC(=C(N1)C(O)=O)[C@H]=C)c2csc(N)n2
Name:cefixime, bound form
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).