BioLiP

PDB

BioLiP

PDB CCD ID:

PK0

Number of entries in BioLiP:

Chemical formula:

C19 H14 F3 N3 O3

InChI:

InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1

InChIKey:

IHPVXUVRRPAUIQ-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6	C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
ACDLabs 12.01	FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
OpenEye OEToolkits 1.7.6	CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
CACTVS 3.370	CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3

Name:

4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

ChEMBL:

CHEMBL2177238

ZINC:

ZINC000043176168

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).