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BioLiP

PDB CCD ID: RWG
Number of entries in BioLiP: 2
Chemical formula: C14 H13 F N4 O2
InChI: InChI=1S/C14H13FN4O2/c1-14(12(20)6-13(21)16-14)7-10-8-19(18-17-10)11-4-2-9(15)3-5-11/h2-5,8H,6-7H2,1H3,(H,16,21)/t14-/m1/s1
InChIKey: UUBOMXRWPFJYHC-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3)F
CACTVS 3.385C[C@]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)CC1=O
CACTVS 3.385C[C]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)CC1=O
ACDLabs 12.01n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)CC3=O
OpenEye OEToolkits 2.0.6CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3)F
Name:(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-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).
  • 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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