SEQ2FUN

BioLiP

PDB CCD ID: B6A
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O
InChI: InChI=1S/C20H22N4O/c21-20-23-17-7-6-16(19(25)15-4-2-1-3-5-15)12-18(17)24(20)13-14-8-10-22-11-9-14/h1-7,12,14,22H,8-11,13H2,(H2,21,23)
InChIKey: CMCWMODUNMLBRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)c2ccc3c(c2)n(c(n3)N)CC4CCNCC4
ACDLabs 12.01O=C(c1ccc2nc(N)n(c2c1)CC3CCNCC3)c4ccccc4
CACTVS 3.370Nc1nc2ccc(cc2n1CC3CCNCC3)C(=O)c4ccccc4
Name:[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
ChEMBL: CHEMBL2030561
ZINC: ZINC000084669499
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).