BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2D

Number of entries in BioLiP:

Chemical formula:

C21 H18 F7 N3 O4

InChI:

InChI=1S/C21H18F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-5,10-11,32H,6-9H2,1H3

InChIKey:

SMVCNKJTRUVRLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)C(F)(F)F
CACTVS 3.385	CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3
ACDLabs 12.01	OCCN1CCN(c2cc(cc(c2OC(=O)N(C)c2ccc(F)cc2)C(F)(F)F)C(F)(F)F)C1=O

Name:

2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate

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).