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BioLiP

PDB CCD ID: 8FD
Number of entries in BioLiP: 12
Chemical formula: C22 H24 N4 O
InChI: InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1
InChIKey: PUGNZMCPLRURSU-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N
CACTVS 3.385CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@H](C)NC)N
CACTVS 3.385CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
ACDLabs 12.01N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
ChEMBL: CHEMBL4105240
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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