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BioLiP

PDB CCD ID: 8VJ
Number of entries in BioLiP: 7
Chemical formula: C19 H21 N3 O
InChI: InChI=1S/C19H21N3O/c1-22(2)12-14-4-8-17(9-5-14)23-13-15-3-6-16-7-10-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
InChIKey: RSUBEKFHYBPGDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
Name:7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
ChEMBL: CHEMBL3736592
ZINC: ZINC000263620992
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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