3D structure for (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID (DB08110)

46937125
  -OEChem-10051721143D

38 39  0     1  0  0  0  0  0999 V2000
   -2.6003    1.7518    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.3708    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.9679   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -1.1197   -1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.4010    0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.9430    0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9312    0.2116    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.2121    0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7511    1.8649   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0121   -0.3199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4129    2.7829   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    1.9801   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.1082    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.3062    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -2.1568   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2074    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.0573   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.9423    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.0038    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.5515    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.1619    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.4785   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    1.3017   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.3967   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    3.4059   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    3.4636   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.4169   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    2.6854   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -2.3476    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.0516   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -1.4898   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    0.5283    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.1389    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    1.5752    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.4609    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.2227    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.9592    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -4.1012    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1

> <INCHI_KEY>
ZYKSDPVHVMSKIL-IIHMJNQGSA-N

> <FORMULA>
C14H19NO4

> <MOLECULAR_WEIGHT>
265.305

> <EXACT_MASS>
265.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01593967340875771

> <JCHEM_AVERAGE_POLARIZABILITY>
27.687483650647536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.6229416739999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5612436175656645

> <JCHEM_PKA_STRONGEST_BASIC>
0.9006242896337642

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
71.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID (DB08110)

Structure for (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID (DB08110)