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BioLiP

PDB CCD ID: EQF
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl F3 N3 O2
InChI: InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-8-4-3-7(9(13)17-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t5-,6+
InChIKey: VNVYEXPACGNQBD-OLQVQODUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C
CACTVS 3.385C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
CACTVS 3.385C[CH]1[CH](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C
Name:(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
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)(download the PDF file).
  • 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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