3D structure for 3'-Phosphate-Adenosine-5'-Diphosphate (DB01842)

128882
  -OEChem-10051719433D

47 49  0     1  0  0  0  0  0999 V2000
   -0.1882    4.4397    1.0014 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.6743   -0.7689 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.3409   -2.8471    0.7923 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1105   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    3.4014    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    2.8532   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.0180   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    5.7859    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    3.8669    2.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    4.6172    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.5307    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    0.5690   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -1.4600   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -3.9906   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -3.2324    2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -2.6767    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -0.4869   -0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.0095    1.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -0.4502   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -2.0046   -0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -3.3567    1.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    2.0620    0.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1102    1.9134   -0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1334    1.2344   -0.8723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0661    0.5005   -1.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4177    0.7470   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.8812   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.1941    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -1.8242    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -2.3929    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0712   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    1.6125    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    2.0593    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.7857   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.4568   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.1144    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    1.5946    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    2.6830   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.0674    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    6.5910    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    4.2736    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -0.7840   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -3.6474    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -3.7544    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    1.1695   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -4.8802   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -3.9625    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 26  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  2  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GBBWIZKLHXYJOA-KQYNXXCUSA-N

> <FORMULA>
C10H16N5O13P3

> <MOLECULAR_WEIGHT>
507.181

> <EXACT_MASS>
506.995745159

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.386396210725931

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07400359794206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-5.313216597494016

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.8383926794003181

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8165420220134639

> <JCHEM_PKA_STRONGEST_BASIC>
4.884386169296958

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3'-Phosphate-Adenosine-5'-Diphosphate (DB01842)

Structure for 3'-Phosphate-Adenosine-5'-Diphosphate (DB01842)