BioLiP

PDB

BioLiP

PDB CCD ID:

XBY

Number of entries in BioLiP:

Chemical formula:

C20 H20 F3 N3 O2

InChI:

InChI=1S/C20H20F3N3O2/c1-11-8-17(26-28-11)13(3)25-19(27)18-12(2)15(10-24-18)9-14-4-6-16(7-5-14)20(21,22)23/h4-8,10,13,24H,9H2,1-3H3,(H,25,27)/t13-/m1/s1

InChIKey:

GROSLFWKUCPUQW-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
OpenEye OEToolkits 2.0.7	Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C
CACTVS 3.385	C[CH](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)c3cc(C)on3
ACDLabs 12.01	c3cc(Cc2c(c(C(NC(c1cc(C)on1)C)=O)nc2)C)ccc3C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C

Name:

3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-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).