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BioLiP

PDB CCD ID: 5NF
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N2 O5
InChI: InChI=1S/C12H20N2O5/c1-4-6(2)7-8(15)14-12(10(17)13-7)9(16)11(3,18)5-19-12/h6-7,9,16,18H,4-5H2,1-3H3,(H,13,17)(H,14,15)/t6-,7-,9-,11-,12-/m0/s1
InChIKey: AXTVENSNWFMLLA-USYUNJQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N[C@]2([C@H]([C@@](CO2)(C)O)O)C(=O)N1
CACTVS 3.385CC[CH](C)[CH]1NC(=O)[C]2(NC1=O)OC[C](C)(O)[CH]2O
CACTVS 3.385CC[C@H](C)[C@@H]1NC(=O)[C@@]2(NC1=O)OC[C@](C)(O)[C@@H]2O
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)NC2(C(C(CO2)(C)O)O)C(=O)N1
Name:(3S,4S,5S,8S)-8-[(2S)-butan-2-yl]-3-methyl-3,4-bis(oxidanyl)-1-oxa-7,10-diazaspiro[4.5]decane-6,9-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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