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BioLiP

PDB CCD ID: DAF
Number of entries in BioLiP: 12
Chemical formula: C13 H17 N O8
InChI: InChI=1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/t6-,7+,9-,10-,11-,12+,13-/m0/s1
InChIKey: ZGWNRGISVMYHTF-KKXLKBQTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
ACDLabs 12.01O=CC2=CC(NC1C(/OC(O)C(O)C1O)=C)C(O)C(O)C2=O
OpenEye OEToolkits 1.7.6C=C1C(C(C(C(O1)O)O)O)NC2C=C(C(=O)C(C2O)O)C=O
OpenEye OEToolkits 1.7.6C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O
CACTVS 3.370O[CH]1OC(=C)[CH](N[CH]2C=C(C=O)C(=O)[CH](O)[CH]2O)[CH](O)[CH]1O
Name:4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-D-xylo-hex-5-enose;
4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-xylo-hex-5-enose
DrugBank: DB04164
ZINC: ZINC000098208787
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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