SEQ2FUN

BioLiP

PDB CCD ID: Y0B
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O2
InChI: InChI=1S/C18H21N3O2/c1-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(23-2)17(13)22/h4-10,22H,3,11-12H2,1-2H3,(H,19,20)
InChIKey: PIPSFOMKWXEBPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1cccc(CNc2nc3ccccc3n2CCC)c1O
OpenEye OEToolkits 2.0.7CCCn1c2ccccc2nc1NCc3cccc(c3O)OC
CACTVS 3.385CCCn1c(NCc2cccc(OC)c2O)nc3ccccc13
Name:2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
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).