BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIY

Number of entries in BioLiP:

Chemical formula:

C19 H17 F6 N3 O

InChI:

InChI=1S/C19H17F6N3O/c1-11(18(20,21)22)27-17(29)28-10-8-12-3-2-9-26-15(12)16(28)13-4-6-14(7-5-13)19(23,24)25/h2-7,9,11,16H,8,10H2,1H3,(H,27,29)/t11-,16+/m0/s1

InChIKey:

DDBWYSSPWMXBIY-MEDUHNTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)N1CCc2cccnc2[CH]1c3ccc(cc3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(C(F)(F)F)NC(=O)N1CCc2cccnc2C1c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@@H](C(F)(F)F)NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C1c2ncccc2CCN1C(=O)NC(C)C(F)(F)F
CACTVS 3.385	C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F)F

Name:

(8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-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).