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BioLiP Library

PDB CCD ID: OSJ
Number of entries in BioLiP: 8
Chemical formula: C19 H21 N3 O
InChI: InChI=1S/C19H21N3O/c1-3-23-18-7-5-13(9-15(18)11-20)14-4-6-16-12(2)8-19(21)22-17(16)10-14/h4-10H,3,11,20H2,1-2H3,(H2,21,22)
InChIKey: AGWWSGQCTLAMKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
ACDLabs 12.01NCc1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
Name:7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
ChEMBL: CHEMBL4464663
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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