SEQ2FUN

BioLiP

PDB CCD ID: OSG
Number of entries in BioLiP: 12
Chemical formula: C20 H23 N3 O
InChI: InChI=1S/C20H23N3O/c1-3-8-24-19-7-5-14(10-16(19)12-21)15-4-6-17-13(2)9-20(22)23-18(17)11-15/h4-7,9-11H,3,8,12,21H2,1-2H3,(H2,22,23)
InChIKey: WKYWHPWEQYJUAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21nc(N)cc(c1ccc(c2)c3ccc(OCCC)c(c3)CN)C
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
CACTVS 3.385CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
Name:7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
ChEMBL: CHEMBL4588416
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).