SEQ2FUN

BioLiP

PDB CCD ID: W1O
Number of entries in BioLiP: 1
Chemical formula: C25 H26 F N5 O6 S
InChI: InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)
InChIKey: JCHYNIFGJCKLAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1
Name:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
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).