BioLiP

PDB

BioLiP

PDB CCD ID:

E28

Number of entries in BioLiP:

Chemical formula:

C25 H22 F3 N5 O2

InChI:

InChI=1S/C25H22F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12-13,30H,5-6,10-11,29H2,(H,31,34)(H,32,33)

InChIKey:

DLMAYQISDQVCSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5ccc(c(c5)C(F)(F)F)CN)CCO2
CACTVS 3.370	NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
ACDLabs 12.01	FC(F)(F)c1c(ccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN

Name:

4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

ZINC:

ZINC000071788646

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).