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BioLiP

PDB CCD ID: JJV
Number of entries in BioLiP: 2
Chemical formula: C21 H15 F3 N4 O3 S
InChI: InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1
InChIKey: WQASVWJQEKONLG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
CACTVS 3.385CC1=C(C#N)[C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N
OpenEye OEToolkits 1.7.6CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N
CACTVS 3.385CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N
Name:(6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
ChEMBL: CHEMBL3617972
ZINC: ZINC000113172125
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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