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BioLiP

PDB CCD ID: 2HY
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F3 N3 O4
InChI: InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1
InChIKey: XERLAFZWYABQAT-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2=O)c3ccc(C#N)cc3)C
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
CACTVS 3.370CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
OpenEye OEToolkits 1.7.0CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO
Name:2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ChEMBL: CHEMBL1738716
ZINC: ZINC000003948196
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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