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BioLiP

PDB CCD ID: 9P1
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N4
InChI: InChI=1S/C19H22N4/c1-23(2)17-8-4-14(5-9-17)12-21-13-15-3-6-16-7-10-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
InChIKey: JEOSSXMVBYPUED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N
ACDLabs 12.01c3(N)ccc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3
Name:7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
ChEMBL: CHEMBL4078323
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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