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BioLiP

PDB CCD ID: 5UQ
Number of entries in BioLiP: 2
Chemical formula: C12 H22 N2 O5
InChI: InChI=1S/C12H22N2O5/c1-7(3-4-15)9-11(18)13-8(10(17)14-9)5-12(2,19)6-16/h7-9,15-16,19H,3-6H2,1-2H3,(H,13,18)(H,14,17)/t7-,8-,9-,12+/m0/s1
InChIKey: YLDBCWRFRZSTCF-PHGLEFOZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCO)C1C(=O)NC(C(=O)N1)CC(C)(CO)O
OpenEye OEToolkits 2.0.7C[C@@H](CCO)[C@H]1C(=O)N[C@H](C(=O)N1)C[C@](C)(CO)O
CACTVS 3.385C[CH](CCO)[CH]1NC(=O)[CH](C[C](C)(O)CO)NC1=O
CACTVS 3.385C[C@@H](CCO)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O
Name:(3S,6S)-3-((R)-2,3-dihydroxy-2-methylpropyl)-6-((S)-4-hydroxybutan-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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