3D structure for (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (DB06905)

14205264
  -OEChem-10051720523D

53 53  0     1  0  0  0  0  0999 V2000
    2.2309    0.2948    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -1.2761    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -2.2647   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924    1.1518   -1.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    2.0371   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6796    1.0071    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0256   -0.0214   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    1.3825   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.9749   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.7116   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.5155    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.1579   -0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1460   -0.8052    0.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0838    0.8082   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.8852    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.1630   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.8775    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.4186    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -1.8873    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.1832    2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.5217   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -0.7995   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -2.5138    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -1.9747   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    2.7071    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936    1.5545    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.4500   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.7850   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.7238   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    3.7838   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4582   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    3.4359   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -0.4245   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845   -0.2289    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    0.1813   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    1.4889    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.7532   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -2.3052    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    3.1300    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    1.8396    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    3.0454    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -2.4514    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -2.6031    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.4550    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.0399    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.4957    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.6222    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    0.6813   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865    1.6998   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -0.3795   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -3.4288    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037   -2.4701    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2649   -1.7534    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4 12  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06905

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(\C=C(/C)\C=C\[C@]([H])(N)[C@]([H])(C)C(O)=O)[C@]([H])(CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
HJVCHYDYCYBBQX-HLTLHRPFSA-N

> <FORMULA>
C20H29NO3

> <MOLECULAR_WEIGHT>
331.4492

> <EXACT_MASS>
331.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010505240719904663

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17283938689844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4064528216177834

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007927306128151

> <JCHEM_PKA_STRONGEST_BASIC>
10.009518149716884

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
99.17460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 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 (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (DB06905)

Structure for (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (DB06905)