BioLiP

PDB

BioLiP

PDB CCD ID:

OSD

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OC(C)C)CN
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OC(C)C)N
CACTVS 3.385	CC(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, 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).