BioLiP

PDB

BioLiP

PDB CCD ID:

8RT

Number of entries in BioLiP:

Chemical formula:

C22 H21 F3 N4 O3

InChI:

InChI=1S/C22H21F3N4O3/c1-28-13-17(16-8-2-3-9-18(16)28)27-21(31)29-11-5-10-19(29)20(30)26-14-6-4-7-15(12-14)32-22(23,24)25/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1

InChIKey:

IRTQBCRDCGFMII-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
OpenEye OEToolkits 2.0.6	Cn1cc(c2c1cccc2)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F
OpenEye OEToolkits 2.0.6	Cn1cc(c2c1cccc2)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F
CACTVS 3.385	Cn1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14

Name:

(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

ChEMBL:

CHEMBL4103449

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).