BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQW

Number of entries in BioLiP:

Chemical formula:

C24 H21 F3 N6 O

InChI:

InChI=1S/C24H21F3N6O/c1-14-10-17-11-16(4-7-20(17)32-21(14)28)23(34)33(15(2)22-29-8-3-9-30-22)13-19-6-5-18(12-31-19)24(25,26)27/h3-12,15H,13H2,1-2H3,(H2,28,32)/t15-/m1/s1

InChIKey:

QRZCNKOBDDQUAP-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)C(C)c4ncccn4
CACTVS 3.385	C[CH](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4
OpenEye OEToolkits 3.1.0.0	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc3ccc(cn3)C(F)(F)F)[C@H](C)c4ncccn4
ACDLabs 14.52	Cc1cc2cc(ccc2nc1N)C(=O)N(Cc1ccc(cn1)C(F)(F)F)C(C)c1ncccn1
CACTVS 3.385	C[C@@H](N(Cc1ccc(cn1)C(F)(F)F)C(=O)c2ccc3nc(N)c(C)cc3c2)c4ncccn4

Name:

2-amino-3-methyl-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}quinoline-6-carboxamide

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).