BioLiP

PDB

BioLiP

PDB CCD ID:

YNQ

Number of entries in BioLiP:

Chemical formula:

C21 H16 F3 N7 O2

InChI:

InChI=1S/C21H16F3N7O2/c22-21(23,24)20-29-28-15-10-30(7-8-31(15)20)19(33)12-4-1-3-11(9-12)18-26-14-6-2-5-13(17(25)32)16(14)27-18/h1-6,9H,7-8,10H2,(H2,25,32)(H,26,27)

InChIKey:

YRWQGHRMQBPXQI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N1Cc2nnc(n2CC1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N
CACTVS 3.385	NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F

Name:

(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-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).