3D structure for 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE (DB07598)

5288002
  -OEChem-10051721053D

31 34  0     1  0  0  0  0  0999 V2000
   -1.3303    1.5520    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -1.3714   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.4985    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5202    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.4697   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.9077   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7601    1.5363   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    0.3906   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.8367    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.3134    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -0.6002    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.8007    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.3152   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.4864    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.6221   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.7716    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.5688   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.6738    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.9278   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    2.4232   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.8375    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    0.5198    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.3084   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -1.0343    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.7412   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.4002   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    2.5702    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -0.3165   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -1.1746   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.4215    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    1.2625    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1

> <INCHI_KEY>
RQEPVMAYUINZRE-GFCCVEGCSA-N

> <FORMULA>
C13H13NO4

> <MOLECULAR_WEIGHT>
247.2466

> <EXACT_MASS>
247.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.2218492761157076e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.241335286955323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9581486289999999

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3727543359234757

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
62.77040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE (DB07598)

Structure for 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE (DB07598)