3D structure for 3-Aza-2,3-Dihydrogeranyl Diphosphate (DB02369)

4469807
  -OEChem-10051719543D

37 36  0     1  0  0  0  0  0999 V2000
   -3.0836   -1.3150    0.0287 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0089    0.9548   -0.0418 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.2021    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    0.2325    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -2.2138    0.9496 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0358   -1.5810   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.4025    0.3926 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9919    0.1738    0.8240 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2129    0.7708   -1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.3341   -0.1589 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0383    0.1901    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.4638    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.9496   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.4020   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.7409   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    0.8060    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.1007   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340   -0.0735    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.2031   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.5447    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.8720    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.1379    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.5146    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    0.6174   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    2.0281   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.7812   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.6048   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    1.8940   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    2.3584   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.1751    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    1.5423    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.0546   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986   -1.0118    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    0.7441    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585   -1.0606   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -1.2595   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -2.1724   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  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  CHG  3   5  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
DB02369

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWHNDWYDKGVRGE-UHFFFAOYSA-K/SDF?record_type=3d

> <SMILES>
CN(CCO[P@]([O-])(=O)OP([O-])([O-])=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3

> <INCHI_KEY>
UWHNDWYDKGVRGE-UHFFFAOYSA-K

> <FORMULA>
C9H18NO7P2

> <MOLECULAR_WEIGHT>
314.1892

> <EXACT_MASS>
314.055849959

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4333476099905194

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14899002448023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-1.0842863746324958

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.187994222501447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561045453224362

> <JCHEM_PKA_STRONGEST_BASIC>
9.598223836460877

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000001

> <JCHEM_REFRACTIVITY>
68.53430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 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 3-Aza-2,3-Dihydrogeranyl Diphosphate (DB02369)

Structure for 3-Aza-2,3-Dihydrogeranyl Diphosphate (DB02369)