SEQ2FUN

BioLiP

PDB CCD ID: 4RP
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl2 N5
InChI: InChI=1S/C16H17Cl2N5/c17-12-7-11(8-13(18)9-12)10-19-4-2-6-21-16-22-14-3-1-5-20-15(14)23-16/h1,3,5,7-9,19H,2,4,6,10H2,(H2,20,21,22,23)
InChIKey: JOBYCWUVGFAKEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1
OpenEye OEToolkits 1.9.2c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)Cl
ACDLabs 12.01c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3Cl
Name:N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
ChEMBL: CHEMBL5274009
ZINC: ZINC000584904923
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).