3D structure for (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE (DB08515)

11840981
  -OEChem-10051721223D

41 43  0     1  0  0  0  0  0999 V2000
    2.6160    1.1949   -0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.9731   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.1035    2.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.5964    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.0721    1.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.0212   -0.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4027    0.2971   -0.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4369   -0.9918    0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7291   -0.6255   -0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8933   -0.6068    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.7074    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.4510   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.4562    0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8357    0.8950   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.7231   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    1.0160    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.3927   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.1702    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    0.3474   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -1.0253   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.0405   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.4150   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.0651   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.8898    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.4055    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.7617    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2699   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.5081   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.4341   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    1.4136    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    1.2776   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    2.0023   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.4408   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.6128    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -2.4269   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    2.2251    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    0.8401    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.4959   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    0.8669   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.2661    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -1.7528   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)([C@@]1([H])CCCC=C1)[C@]1(NC(=O)[C@]2([H])CCO[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1

> <INCHI_KEY>
YVABESCRHMBHJD-FUQNVFFISA-N

> <FORMULA>
C15H21NO4

> <MOLECULAR_WEIGHT>
279.3315

> <EXACT_MASS>
279.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00017203085254506142

> <JCHEM_AVERAGE_POLARIZABILITY>
28.768143470430232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl](hydroxy)methyl]-6a-methyl-4-oxo-hexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.2238590666666677

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.817022979014647

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.764702060943945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.074616964185398

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
73.39099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE (DB08515)

Structure for (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE (DB08515)