SEQ2FUN

BioLiP

PDB CCD ID: OU1
Number of entries in BioLiP: 8
Chemical formula: C21 H23 N3 O
InChI: InChI=1S/C21H23N3O/c1-13-8-21(23)24-19-10-16(4-6-18(13)19)15-5-7-20(17(9-15)11-22)25-12-14-2-3-14/h4-10,14H,2-3,11-12,22H2,1H3,(H2,23,24)
InChIKey: YJCSKOOAQMAARS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(CN)c3
ACDLabs 12.01c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OCC4CC4)CN
Name:7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine
ChEMBL: CHEMBL4449970
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).