3D structure for 1-(5-phospho-D-ribosyl)-ATP (DB01661)

16019963
  -OEChem-03251822553D

69 72  0     1  0  0  0  0  0999 V2000
    3.2801    2.6065    0.9523 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4401    3.5334    1.7234 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.9901   -1.8759 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0464    2.2339   -2.8022 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.2187    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5103   -0.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -3.4748   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -2.5924    1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -2.1475    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3389    0.2045   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.0815    1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.7570    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.4787   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    3.0368    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    2.3456    2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    4.2500    2.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    3.5409    0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    4.4534    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.4627   -2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.6303   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    3.0143   -2.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    1.0930   -3.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    3.1887   -4.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    2.9376   -1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -3.5213    0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -1.6140   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -1.4305    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -4.7450   -0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -3.7208   -1.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -3.1703    0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3264   -2.5277   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2486   -1.7311    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2925   -1.2290    1.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6364   -0.8951   -0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5218   -1.0141    0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3025    0.2825    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2566    1.2673    0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6519    0.1075    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -2.7135    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    1.8689    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -3.4917   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -2.9525   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -4.7311   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -0.9542    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -4.1111    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.8565   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -0.9583    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -1.1550    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -1.2429   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -1.0652    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.5474    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    2.0668   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.4105    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    0.0418    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.1043    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    2.4294    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -5.5589   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    0.0827    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -2.9897   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -2.0441    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -2.0922    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    1.0679   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -4.6531   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    3.9722    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.5651    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    4.8677    3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.1853   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.3011   -3.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    3.8382   -4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 37  1  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  8 32  1  0  0  0  0
  8 60  1  0  0  0  0
  9 35  1  0  0  0  0
  9 61  1  0  0  0  0
 10 36  1  0  0  0  0
 10 62  1  0  0  0  0
 11 38  1  0  0  0  0
 12 40  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
 20 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 25 30  1  0  0  0  0
 25 39  1  0  0  0  0
 25 43  1  0  0  0  0
 26 34  1  0  0  0  0
 26 42  1  0  0  0  0
 26 44  1  0  0  0  0
 27 39  1  0  0  0  0
 27 44  2  0  0  0  0
 28 41  1  0  0  0  0
 28 43  2  0  0  0  0
 29 42  2  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 32 47  1  0  0  0  0
 33 38  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 34 49  1  0  0  0  0
 35 36  1  0  0  0  0
 35 50  1  0  0  0  0
 36 37  1  0  0  0  0
 36 51  1  0  0  0  0
 37 40  1  0  0  0  0
 37 52  1  0  0  0  0
 38 53  1  0  0  0  0
 38 54  1  0  0  0  0
 39 41  2  0  0  0  0
 40 55  1  0  0  0  0
 40 56  1  0  0  0  0
 41 42  1  0  0  0  0
 43 57  1  0  0  0  0
 44 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01661

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1

> <INCHI_KEY>
RKNHJBVBFHDXGR-MRUDJCSFSA-N

> <FORMULA>
C15H25N5O20P4

> <MOLECULAR_WEIGHT>
719.2755

> <EXACT_MASS>
719.004334313

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34493668183726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-{1-[(3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.04753649866765

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.5759885079348317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0957958166376436

> <JCHEM_PKA_STRONGEST_BASIC>
0.5951509671412816

> <JCHEM_POLAR_SURFACE_AREA>
383.2300000000001

> <JCHEM_REFRACTIVITY>
144.28969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-ATP

> <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 1-(5-phospho-D-ribosyl)-ATP (DB01661)

Structure for 1-(5-phospho-D-ribosyl)-ATP (DB01661)