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BioLiP

PDB CCD ID: 5P0
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N2 O5
InChI: InChI=1S/C12H20N2O5/c1-7(3-4-15)9-11(18)13-8(10(17)14-9)5-12(2,19)6-16/h5,7,9,15-16,19H,3-4,6H2,1-2H3,(H,13,18)(H,14,17)/b8-5-/t7-,9-,12+/m0/s1
InChIKey: QZEGJTNFYRTELG-PMSMWWAASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCO)[CH]1NC(=O)C(NC1=O)=C[C](C)(O)CO
OpenEye OEToolkits 2.0.7CC(CCO)C1C(=O)NC(=CC(C)(CO)O)C(=O)N1
CACTVS 3.385C[C@@H](CCO)[C@@H]1NC(=O)/C(NC1=O)=C/[C@@](C)(O)CO
OpenEye OEToolkits 2.0.7C[C@@H](CCO)[C@H]1C(=O)N/C(=C\[C@](C)(CO)O)/C(=O)N1
Name:(3Z,6S)-3-[(2R)-2-methyl-2,3-bis(oxidanyl)propylidene]-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-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).
  • 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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