SEQ2FUN

BioLiP

PDB CCD ID: TR6
Number of entries in BioLiP: 4
Chemical formula: C20 H15 F3 N4 O3
InChI: InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH]1[CH]2CN(C[CH]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
ACDLabs 12.01O=C(O)C=5C(=O)c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc4F)C=5
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4CC5C(C4)C5N)C(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)C5N)C(=O)O
CACTVS 3.370N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
Name:Trovafloxacin;
7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
ChEMBL: CHEMBL428
DrugBank: DB00685
ZINC: ZINC000100030989
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).