SEQ2FUN

BioLiP

PDB CCD ID: AI8
Number of entries in BioLiP: 8
Chemical formula: C22 H23 N8 O5 S4
InChI: InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1
InChIKey: QFDBBFVVRSTDES-CWTRNNRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
CACTVS 3.370CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
ACDLabs 12.01[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N
CACTVS 3.370CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
Name:Ceftaroline, 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).