BioLiP

PDB

BioLiP

PDB CCD ID:

X7N

Number of entries in BioLiP:

Chemical formula:

C26 H28 F3 N3 O2

InChI:

InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)

InChIKey:

NCZYSQOTAYFTNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)NC(=O)c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C
OpenEye OEToolkits 2.0.7	Cc1c(cc(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F

Name:

2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

ChEMBL:

CHEMBL2133556

ZINC:

ZINC000020224140

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).