BioLiP

PDB

BioLiP

PDB CCD ID:

EK4

Number of entries in BioLiP:

Chemical formula:

C23 H19 F3 N4 O2

InChI:

InChI=1S/C23H19F3N4O2/c24-23(25,26)17-8-4-7-15(9-17)18-12-28-30-21(18)16-10-19(27-11-16)22(32)29-20(13-31)14-5-2-1-3-6-14/h1-12,20,27,31H,13H2,(H,28,30)(H,29,32)/t20-/m1/s1

InChIKey:

ZSJWFEBPAQOKJC-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3)nnc4
CACTVS 3.370	OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4cccc(c4)C(F)(F)F
CACTVS 3.370	OC[CH](NC(=O)c1[nH]cc(c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4

Name:

N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide

ZINC:

ZINC000071788643

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).