3D structure for 3'-phospho-5'-adenylyl sulfate (DB02902)

10214
  -OEChem-10051720043D

46 48  0     1  0  0  0  0  0999 V2000
    3.9255    1.1124   -0.2479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    0.5256    0.7822 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.9812    0.2583 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657    0.7228   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    1.3774    0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.0865   -2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    3.1961   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    1.6550    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.0336    2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3101   -0.5243   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.5106   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    3.9545   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    3.2089    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -0.4459   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.1395    1.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.8748   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.6507   -1.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -3.7341   -1.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.8626    0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -2.6009    1.9705 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -4.7804    1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.6827    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5017   -0.3602   -1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825    1.5957   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0844   -0.4597   -1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5434    2.3925    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.7857   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.8486   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -3.0830   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -3.4822    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.3641    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.2042    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.3131   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    2.2836   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.4802   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    1.7352    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    3.0548    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.6032   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -3.0156   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    1.3724    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -0.6713    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -0.6835    2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -5.4395    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -5.0463    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    4.9168   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.6413   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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
 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>
DB02902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GACDQMDRPRGCTN-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2S

> <MOLECULAR_WEIGHT>
507.264

> <EXACT_MASS>
506.986229305

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.955237634363584

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26356277423854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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]sulfonic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-6.04122598888911

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-0.12184637704746928

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1174142005678953

> <JCHEM_PKA_STRONGEST_BASIC>
4.879441662336457

> <JCHEM_POLAR_SURFACE_AREA>
275.96999999999997

> <JCHEM_REFRACTIVITY>
94.93319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+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 3'-phospho-5'-adenylyl sulfate (DB02902)

Structure for 3'-phospho-5'-adenylyl sulfate (DB02902)