BioLiP

PDB

BioLiP

PDB CCD ID:

OUJ

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O S

InChI:

InChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-10-17-11-27-12-24-17/h2-8,11-12H,9-10,22H2,1H3,(H2,23,25)

InChIKey:

QMLWVSKDYLAYRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cscn4)N
ACDLabs 12.01	c1c(cc(CN)c(c1)OCc2cscn2)c4ccc3c(cc(nc3c4)N)C
CACTVS 3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cscn4)c(CN)c3

Name:

7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine

ChEMBL:

CHEMBL4465991

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).