BioLiP

PDB

BioLiP

PDB CCD ID:

K46

Number of entries in BioLiP:

Chemical formula:

C19 H20 F3 N3 O

InChI:

InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1

InChIKey:

KKYHBVQKPCAEAI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)NC1Cc2c(cccc2N(C1)c3ccc(cc3)C(F)(F)F)N
OpenEye OEToolkits 2.0.7	CCC(=O)N[C@H]1Cc2c(cccc2N(C1)c3ccc(cc3)C(F)(F)F)N
CACTVS 3.385	CCC(=O)N[C@@H]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
CACTVS 3.385	CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1

Name:

~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide

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).