3D structure for N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide (DB03835)

5288395
  -OEChem-03271813563D

36 37  0     1  0  0  0  0  0999 V2000
    1.4133   -1.0800    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.3028    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.8303    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.7916   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    0.0632   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -3.2105   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.1189    2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    1.4297   -0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.4653    1.7978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.5800    0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -0.7667   -0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.0938    0.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792    1.3089    0.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0715    1.6383   -0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975    0.5095   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4068   -0.8404   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6252   -0.1805   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.0044   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.7656    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.2946   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -0.0628   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    1.3824    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    1.8548   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.4951    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.8748   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.5429    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -2.0605    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -1.9338   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    2.3469   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    2.6726    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    0.1812   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -1.6911   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -3.2660    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    0.5379   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    0.1445   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -1.1195   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1

> <INCHI_KEY>
MAHIOGAAEAWGLR-UTAYWCBXSA-N

> <FORMULA>
C10H15N3O8

> <MOLECULAR_WEIGHT>
305.2414

> <EXACT_MASS>
305.085914471

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74741393121194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.9149465803333334

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.214825699491598

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166582755750046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878490748287

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
61.8319

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide

> <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 N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide (DB03835)

Structure for N-[(5S,7R,8S,9S,10R)-8,9,10-Trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide (DB03835)