SEQ2FUN

BioLiP

PDB CCD ID: 47Q
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O
InChI: InChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)
InChIKey: MRKXGDLFRQWMOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3
CACTVS 3.385O=C1Nc2ccc(NCc3ccccn3)cc2N1
ACDLabs 12.01O=C2Nc1ccc(cc1N2)NCc3ncccc3
Name:5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one
ZINC: ZINC000004413485
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).