3D structure for 4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose (DB04164)

129856752
  -OEChem-12142311413D

39 40  0     1  0  0  0  0  0999 V2000
    3.4899   -0.7609    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -0.3942   -2.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.9609    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.2514    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.7435    0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    2.2253   -1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.5916    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -2.1052   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.0464    0.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.7266   -0.3491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7070    0.2983   -0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1349    0.2841   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3160    1.0061   -0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3705    1.4898    0.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4968   -1.5051    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.0099    0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7707    1.7642    0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6314   -0.8882   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.5147    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.8104   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -2.8380    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -2.0648   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -1.4528   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.6162   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.0391   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    0.7999    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.5550   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    2.3781    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.6671   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    2.5149    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.8634   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.7798   -2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    2.5964   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.0567    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -3.3516    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -3.4410    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    0.1412    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    2.5090   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -2.9858   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZGWNRGISVMYHTF-KKXLKBQTSA-N/SDF?record_type=3d

> <SMILES>
O[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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
ZGWNRGISVMYHTF-KKXLKBQTSA-N

> <FORMULA>
C13H17NO8

> <MOLECULAR_WEIGHT>
315.276

> <EXACT_MASS>
315.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005594766679264

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45596406182913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-4,5-dihydroxy-6-oxo-3-{[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_LOGP>
-3.1880438726666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.265365554380908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.218887825610896

> <JCHEM_PKA_STRONGEST_BASIC>
5.439376231740766

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
71.44519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R)-4,5-dihydroxy-6-oxo-3-{[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose (DB04164)

Structure for 4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose (DB04164)