SEQ2FUN

BioLiP

PDB CCD ID: 2HL
Number of entries in BioLiP: 4
Chemical formula: C26 H25 N5 O2
InChI: InChI=1S/C26H25N5O2/c32-25(29-22-7-4-12-27-16-22)21-8-9-24-23(15-21)28-18-31(24)17-19-10-13-30(14-11-19)26(33)20-5-2-1-3-6-20/h1-9,12,15-16,18-19H,10-11,13-14,17H2,(H,29,32)
InChIKey: UROBXDPDOFZURE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1cccnc1)c2ccc3n(CC4CCN(CC4)C(=O)c5ccccc5)cnc3c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)Cn3cnc4c3ccc(c4)C(=O)Nc5cccnc5
ACDLabs 12.01O=C(c1ccccc1)N5CCC(Cn3c4ccc(C(=O)Nc2cccnc2)cc4nc3)CC5
Name:1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
ChEMBL: CHEMBL3116399
ZINC: ZINC000098208176
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).