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BioLiP

PDB CCD ID: P94
Number of entries in BioLiP: 6
Chemical formula: C19 H18 N4
InChI: InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
InChIKey: CDHZAJGZCBJOTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N
ACDLabs 12.01N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
CACTVS 3.385Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
ChEMBL: CHEMBL4062164
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).
  • 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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