BioLiP

PDB

BioLiP

PDB CCD ID:

0H4

Number of entries in BioLiP:

Chemical formula:

C20 H22 F3 N3 O2

InChI:

InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1

InChIKey:

QRULBTPYHROTAY-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(nc1)NC(=O)C(CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F
CACTVS 3.370	Cc1ccc(NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
OpenEye OEToolkits 1.7.6	Cc1ccc(nc1)NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F
CACTVS 3.370	Cc1ccc(NC(=O)[CH](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
ACDLabs 12.01	FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3

Name:

(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

ZINC:

ZINC000095921148

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).