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BioLiP

PDB CCD ID: OLW
Number of entries in BioLiP: 6
Chemical formula: C17 H16 N6
InChI: InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2
InChIKey: ODSRQJVZWSSZFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
Name:3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile;
2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine
ChEMBL: CHEMBL3547101
ZINC: ZINC000263620828
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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