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BioLiP

PDB CCD ID: RWA
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N4 O2
InChI: InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1
InChIKey: ZHXFDNRJCWLCGX-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
CACTVS 3.385C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
CACTVS 3.385C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
OpenEye OEToolkits 2.0.6CC1(C(=O)C(NC1=O)(C)Cc2cn(nn2)c3ccccc3)C
OpenEye OEToolkits 2.0.6C[C@]1(C(=O)C(C(=O)N1)(C)C)Cc2cn(nn2)c3ccccc3
Name:(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-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)(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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