SEQ2FUN

BioLiP

PDB CCD ID: N13
Number of entries in BioLiP: 2
Chemical formula: C25 H18 F N7 O
InChI: InChI=1S/C25H18FN7O/c26-15-4-3-5-16(11-15)27-23(34)13-17-12-21(31-30-17)14-8-9-18-22(10-14)32-33-24(18)25-28-19-6-1-2-7-20(19)29-25/h1-12H,13H2,(H,27,34)(H,28,29)(H,30,31)(H,32,33)
InChIKey: XLSVGNQXTNEETK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1cccc(NC(=O)Cc2[nH]nc(c2)c3ccc4c([nH]nc4c5[nH]c6ccccc6n5)c3)c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)c3c4ccc(cc4[nH]n3)c5cc([nH]n5)CC(=O)Nc6cccc(c6)F
ACDLabs 12.01Fc1cccc(c1)NC(=O)Cc2cc(nn2)c6cc5nnc(c4nc3ccccc3n4)c5cc6
Name:2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide
ZINC: ZINC000098209201
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).