BioLiP

PDB

BioLiP

PDB CCD ID:

5W5

Number of entries in BioLiP:

Chemical formula:

C22 H22 F3 N3 O5

InChI:

InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1

InChIKey:

PFCVWXAGCYCOIQ-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3cccc(c3)OC(F)(F)F
OpenEye OEToolkits 2.0.4	COC(=O)c1ccccc1CNC(=O)N2CCCC2C(=O)Nc3cccc(c3)OC(F)(F)F
CACTVS 3.385	COC(=O)c1ccccc1CNC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3
CACTVS 3.385	COC(=O)c1ccccc1CNC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3

Name:

methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate

ChEMBL:

CHEMBL4076148

ZINC:

ZINC000584905295

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).