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BioLiP Library

PDB CCD ID: OSD
Number of entries in BioLiP: 16
Chemical formula: C20 H23 N3 O
InChI: InChI=1S/C20H23N3O/c1-12(2)24-19-7-5-14(9-16(19)11-21)15-4-6-17-13(3)8-20(22)23-18(17)10-15/h4-10,12H,11,21H2,1-3H3,(H2,22,23)
InChIKey: RMUSFJBGBOTWMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OC(C)C)CN
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OC(C)C)N
CACTVS 3.385CC(C)Oc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
Name:7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine
ChEMBL: CHEMBL4465509
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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