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BioLiP

PDB CCD ID: PK0
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.370CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3
OpenEye OEToolkits 1.7.6C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
ACDLabs 12.01FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
OpenEye OEToolkits 1.7.6CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O
CACTVS 3.370CN1C(=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, Peter L 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).

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