data_AQP
# 
_chem_comp.id                                    AQP 
_chem_comp.name                                  "ADENOSINE-5'-TETRAPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N5 O16 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        587.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
AQP N6     N6   N 0 1 N N N 51.146 29.022 31.838 8.813   3.764  0.602  N6     AQP 1  
AQP C6     C6   C 0 1 Y N N 52.275 28.858 32.477 8.507   2.527  0.064  C6     AQP 2  
AQP N1     N1   N 0 1 Y N N 53.412 29.604 32.073 9.416   1.839  -0.620 N1     AQP 3  
AQP C2     C2   C 0 1 Y N N 54.681 29.544 32.672 9.133   0.658  -1.137 C2     AQP 4  
AQP N3     N3   N 0 1 Y N N 54.853 28.660 33.715 7.949   0.096  -1.011 N3     AQP 5  
AQP C4     C4   C 0 1 Y N N 53.757 27.867 34.165 6.976   0.709  -0.344 C4     AQP 6  
AQP N9     N9   N 0 1 Y N N 53.673 26.927 35.172 5.673   0.409  -0.038 N9     AQP 7  
AQP C8     C8   C 0 1 Y N N 52.356 26.478 35.201 5.173   1.450  0.685  C8     AQP 8  
AQP N7     N7   N 0 1 Y N N 51.581 27.078 34.251 6.086   2.364  0.839  N7     AQP 9  
AQP C5     C5   C 0 1 Y N N 52.466 27.941 33.598 7.229   1.966  0.231  C5     AQP 10 
AQP "C1'"  C1*  C 0 1 N N R 54.793 26.477 36.062 4.952   -0.808 -0.419 "C1'"  AQP 11 
AQP "O4'"  O4*  O 0 1 N N N 54.912 25.173 35.741 3.526   -0.577 -0.392 "O4'"  AQP 12 
AQP "C4'"  C4*  C 0 1 N N R 55.254 24.327 36.873 2.930   -1.887 -0.284 "C4'"  AQP 13 
AQP "C5'"  C5*  C 0 1 N N N 54.500 23.084 36.895 1.502   -1.780 0.255  "C5'"  AQP 14 
AQP "O5'"  O5*  O 0 1 N N N 53.167 23.399 37.351 0.680   -1.112 -0.703 "O5'"  AQP 15 
AQP PA     PA   P 0 1 N N S 52.198 22.336 37.889 -0.800  -1.034 -0.072 PA     AQP 16 
AQP O1A    O1A  O 0 1 N N N 51.612 21.622 36.786 -1.395  -2.522 0.084  O1A    AQP 17 
AQP O2A    O2A  O 0 1 N N N 52.914 21.544 38.863 -0.737  -0.385 1.256  O2A    AQP 18 
AQP O3A    O3A  O 0 1 N N N 51.069 23.141 38.582 -1.753  -0.175 -1.045 O3A    AQP 19 
AQP PB     PB   P 0 1 N N R 50.059 24.158 37.924 -3.004  0.314  -0.157 PB     AQP 20 
AQP O2B    O2B  O 0 1 N N N 50.402 25.632 38.186 -2.574  1.596  0.716  O2B    AQP 21 
AQP O1B    O1B  O 0 1 N N N 48.696 23.908 38.522 -3.425  -0.780 0.747  O1B    AQP 22 
AQP O3B    O3B  O 0 1 N N N 50.217 23.589 36.415 -4.228  0.710  -1.125 O3B    AQP 23 
AQP PG     PG   P 0 1 N N S 49.300 23.501 35.185 -5.543  0.799  -0.201 PG     AQP 24 
AQP O2G    O2G  O 0 1 N N N 50.022 23.571 33.887 -5.565  2.214  0.566  O2G    AQP 25 
AQP O1G    O1G  O 0 1 N N N 48.290 24.541 35.332 -5.525  -0.300 0.790  O1G    AQP 26 
AQP O3G    O3G  O 0 1 N N N 48.635 22.210 35.399 -6.856  0.668  -1.123 O3G    AQP 27 
AQP PD     PD   P 0 1 N N N 47.226 21.818 36.104 -8.090  0.364  -0.134 PD     AQP 28 
AQP O2D    O2D  O 0 1 N N N 47.129 20.356 36.291 -8.585  1.738  0.545  O2D    AQP 29 
AQP O1D    O1D  O 0 1 N N N 47.086 22.471 37.439 -9.302  -0.286 -0.972 O1D    AQP 30 
AQP O3D    O3D  O 0 1 N N N 46.099 22.262 35.200 -7.657  -0.579 0.920  O3D    AQP 31 
AQP "C3'"  C3*  C 0 1 N N S 55.219 25.256 38.109 3.829   -2.649 0.714  "C3'"  AQP 32 
AQP "O3'"  O3*  O 0 1 N N N 56.505 25.586 38.620 3.962   -4.018 0.325  "O3'"  AQP 33 
AQP "C2'"  C2*  C 0 1 N N R 54.397 26.381 37.508 5.192   -1.924 0.622  "C2'"  AQP 34 
AQP "O2'"  O2*  O 0 1 N N N 54.283 27.608 38.114 6.209   -2.823 0.176  "O2'"  AQP 35 
AQP HN61   1HN6 H 0 0 N N N 51.180 29.874 31.315 9.699   4.140  0.483  HN61   AQP 36 
AQP HN62   2HN6 H 0 0 N N N 50.393 29.064 32.495 8.139   4.259  1.096  HN62   AQP 37 
AQP H2     H2   H 0 1 N N N 55.492 30.168 32.328 9.901   0.133  -1.686 H2     AQP 38 
AQP H8     H8   H 0 1 N N N 51.989 25.738 35.897 4.166   1.508  1.073  H8     AQP 39 
AQP "H1'"  H1*  H 0 1 N N N 55.650 27.156 35.940 5.264   -1.139 -1.409 "H1'"  AQP 40 
AQP "H4'"  H4*  H 0 1 N N N 56.267 23.900 36.826 2.932   -2.386 -1.254 "H4'"  AQP 41 
AQP "H5'1" 1H5* H 0 0 N N N 54.977 22.352 37.564 1.107   -2.779 0.439  "H5'1" AQP 42 
AQP "H5'2" 2H5* H 0 0 N N N 54.463 22.644 35.887 1.508   -1.215 1.187  "H5'2" AQP 43 
AQP H1A    H1A  H 0 1 N N N 51.483 22.216 36.056 -1.419  -2.908 -0.802 H1A    AQP 44 
AQP H2B    H2B  H 0 1 N N N 50.473 25.780 39.122 -2.308  2.284  0.091  H2B    AQP 45 
AQP H2G    H2G  H 0 1 N N N 49.393 23.586 33.175 -5.576  2.901  -0.114 H2G    AQP 46 
AQP H2D    H2D  H 0 1 N N N 47.108 19.929 35.443 -8.857  2.323  -0.175 H2D    AQP 47 
AQP H1D    H1D  H 0 1 N N N 47.056 21.805 38.116 -10.018 -0.452 -0.344 H1D    AQP 48 
AQP "H3'"  H3*  H 0 1 N N N 54.793 24.843 39.035 3.424   -2.578 1.724  "H3'"  AQP 49 
AQP H1     H1   H 0 1 N N N 57.122 25.660 37.902 4.531   -4.441 0.982  H1     AQP 50 
AQP "H2'"  H2*  H 0 1 N N N 53.357 26.070 37.688 5.461   -1.493 1.587  "H2'"  AQP 51 
AQP H3     H3   H 0 1 N N N 54.257 27.495 39.057 6.269   -3.527 0.836  H3     AQP 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
AQP N6    C6     SING N N 1  
AQP N6    HN61   SING N N 2  
AQP N6    HN62   SING N N 3  
AQP C6    N1     DOUB Y N 4  
AQP C6    C5     SING Y N 5  
AQP N1    C2     SING Y N 6  
AQP C2    N3     DOUB Y N 7  
AQP C2    H2     SING N N 8  
AQP N3    C4     SING Y N 9  
AQP C4    N9     SING Y N 10 
AQP C4    C5     DOUB Y N 11 
AQP N9    C8     SING Y N 12 
AQP N9    "C1'"  SING N N 13 
AQP C8    N7     DOUB Y N 14 
AQP C8    H8     SING N N 15 
AQP N7    C5     SING Y N 16 
AQP "C1'" "O4'"  SING N N 17 
AQP "C1'" "C2'"  SING N N 18 
AQP "C1'" "H1'"  SING N N 19 
AQP "O4'" "C4'"  SING N N 20 
AQP "C4'" "C5'"  SING N N 21 
AQP "C4'" "C3'"  SING N N 22 
AQP "C4'" "H4'"  SING N N 23 
AQP "C5'" "O5'"  SING N N 24 
AQP "C5'" "H5'1" SING N N 25 
AQP "C5'" "H5'2" SING N N 26 
AQP "O5'" PA     SING N N 27 
AQP PA    O1A    SING N N 28 
AQP PA    O2A    DOUB N N 29 
AQP PA    O3A    SING N N 30 
AQP O1A   H1A    SING N N 31 
AQP O3A   PB     SING N N 32 
AQP PB    O2B    SING N N 33 
AQP PB    O1B    DOUB N N 34 
AQP PB    O3B    SING N N 35 
AQP O2B   H2B    SING N N 36 
AQP O3B   PG     SING N N 37 
AQP PG    O2G    SING N N 38 
AQP PG    O1G    DOUB N N 39 
AQP PG    O3G    SING N N 40 
AQP O2G   H2G    SING N N 41 
AQP O3G   PD     SING N N 42 
AQP PD    O2D    SING N N 43 
AQP PD    O1D    SING N N 44 
AQP PD    O3D    DOUB N N 45 
AQP O2D   H2D    SING N N 46 
AQP O1D   H1D    SING N N 47 
AQP "C3'" "O3'"  SING N N 48 
AQP "C3'" "C2'"  SING N N 49 
AQP "C3'" "H3'"  SING N N 50 
AQP "O3'" H1     SING N N 51 
AQP "C2'" "O2'"  SING N N 52 
AQP "C2'" "H2'"  SING N N 53 
AQP "O2'" H3     SING N N 54 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
AQP SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O 
AQP InChI            InChI                1.02b 
InChI=1/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23,25H,11H2 
AQP InChIKey         InChI                1.02b WWMWAMFHUSTZTA-PCGUBYITDM 
AQP SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O 
AQP SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O 
AQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)N 
AQP SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
AQP "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine"                                        
AQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl] hydrogen phosphate" 
# 
