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BioLiP Library

PDB CCD ID: 9PM
Number of entries in BioLiP: 4
Chemical formula: C19 H17 Cl N4
InChI: InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
InChIKey: KZMLSFIKJMMRRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N
CACTVS 3.385Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
ChEMBL: CHEMBL4089246
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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