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BioLiP

PDB CCD ID: OUP
Number of entries in BioLiP: 8
Chemical formula: C22 H25 N3 O
InChI: InChI=1S/C22H25N3O/c1-14-9-22(24)25-20-11-17(5-7-19(14)20)16-6-8-21(18(10-16)12-23)26-13-15-3-2-4-15/h5-11,15H,2-4,12-13,23H2,1H3,(H2,24,25)
InChIKey: COAPMJAWQNAPQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3
ACDLabs 12.01c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4CCC4)CN)N
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)N
Name:7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
ChEMBL: CHEMBL4521790
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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