data_DTP # _chem_comp.id DTP _chem_comp.name ;2'-DEOXYADENOSINE 5'-TRIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 491.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTP _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 1CR2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DTP PG PG P 0 1 N N N -11.748 26.547 38.800 1.173 -0.253 -6.699 PG DTP 1 DTP O1G O1G O 0 1 N N N -11.483 27.643 37.837 1.947 0.979 -6.431 O1G DTP 2 DTP O2G O2G O 0 1 N N N -11.412 25.377 38.122 1.949 -1.148 -7.789 O2G DTP 3 DTP O3G O3G O 0 1 N N N -13.220 26.528 39.300 -0.281 0.139 -7.265 O3G DTP 4 DTP PB PB P 0 1 N N S -9.548 27.482 40.751 0.229 -0.141 -4.295 PB DTP 5 DTP O1B O1B O 0 1 N N N -9.464 28.801 40.014 -1.094 0.217 -4.853 O1B DTP 6 DTP O2B O2B O 0 1 N N N -8.389 26.700 40.901 1.086 1.197 -4.043 O2B DTP 7 DTP O3B O3B O 0 1 N N N -10.705 26.514 40.141 1.009 -1.092 -5.334 O3B DTP 8 DTP PA PA P 0 1 N N S -10.606 29.315 42.745 -0.752 0.082 -1.914 PA DTP 9 DTP O1A O1A O 0 1 N N N -9.347 30.073 42.682 0.050 1.309 -1.720 O1A DTP 10 DTP O2A O2A O 0 1 N N N -11.732 29.919 42.083 -2.175 0.468 -2.561 O2A DTP 11 DTP O3A O3A O 0 1 N N N -10.102 27.862 42.226 0.029 -0.921 -2.900 O3A DTP 12 DTP "O5'" O5* O 0 1 N N N -10.980 29.093 44.168 -0.987 -0.636 -0.493 "O5'" DTP 13 DTP "C5'" C5* C 0 1 N N N -12.248 28.456 44.515 -1.682 0.298 0.333 "C5'" DTP 14 DTP "C4'" C4* C 0 1 N N R -12.841 28.745 45.914 -1.937 -0.325 1.707 "C4'" DTP 15 DTP "O4'" O4* O 0 1 N N N -12.105 28.089 46.970 -0.692 -0.555 2.404 "O4'" DTP 16 DTP "C3'" C3* C 0 1 N N S -12.932 30.206 46.316 -2.691 0.669 2.626 "C3'" DTP 17 DTP "O3'" O3* O 0 1 N N N -14.235 30.509 46.776 -4.103 0.577 2.428 "O3'" DTP 18 DTP "C2'" C2* C 0 1 N N N -11.873 30.406 47.390 -2.298 0.168 4.037 "C2'" DTP 19 DTP "C1'" C1* C 0 1 N N R -11.463 29.013 47.817 -1.009 -0.643 3.804 "C1'" DTP 20 DTP N9 N9 N 0 1 Y N N -10.033 28.765 47.706 0.084 -0.078 4.598 N9 DTP 21 DTP C8 C8 C 0 1 Y N N -9.050 29.022 46.820 0.949 0.898 4.201 C8 DTP 22 DTP N7 N7 N 0 1 Y N N -7.876 28.588 47.191 1.794 1.157 5.156 N7 DTP 23 DTP C5 C5 C 0 1 Y N N -8.107 28.007 48.406 1.524 0.370 6.225 C5 DTP 24 DTP C6 C6 C 0 1 Y N N -7.250 27.357 49.336 2.091 0.206 7.500 C6 DTP 25 DTP N6 N6 N 0 1 N N N -5.951 27.183 49.146 3.176 0.968 7.895 N6 DTP 26 DTP N1 N1 N 0 1 Y N N -7.799 26.889 50.477 1.558 -0.694 8.319 N1 DTP 27 DTP C2 C2 C 0 1 Y N N -9.111 27.063 50.673 0.523 -1.426 7.950 C2 DTP 28 DTP N3 N3 N 0 1 Y N N -10.001 27.653 49.870 -0.036 -1.310 6.764 N3 DTP 29 DTP C4 C4 C 0 1 Y N N -9.423 28.118 48.751 0.427 -0.436 5.878 C4 DTP 30 DTP HOG2 2HOG H 0 0 N N N -11.581 24.674 38.739 2.026 -0.610 -8.588 HOG2 DTP 31 DTP HOG3 3HOG H 0 0 N N N -13.389 25.825 39.917 -0.752 -0.690 -7.426 HOG3 DTP 32 DTP HOB2 2HOB H 0 0 N N N -8.441 25.872 41.363 1.939 0.919 -3.681 HOB2 DTP 33 DTP HOA2 2HOA H 0 0 N N N -12.545 29.429 42.123 -2.666 -0.357 -2.670 HOA2 DTP 34 DTP "H5'1" 1H5* H 0 0 N N N -13.007 28.702 43.736 -2.634 0.557 -0.130 "H5'1" DTP 35 DTP "H5'2" 2H5* H 0 0 N N N -12.154 27.353 44.376 -1.078 1.199 0.450 "H5'2" DTP 36 DTP "H4'" H4* H 0 1 N N N -13.875 28.345 45.800 -2.497 -1.255 1.606 "H4'" DTP 37 DTP "H3'" H3* H 0 1 N N N -12.747 30.895 45.459 -2.343 1.689 2.464 "H3'" DTP 38 DTP "HO3'" *HO3 H 0 0 N N N -14.291 31.423 47.027 -4.516 1.149 3.090 "HO3'" DTP 39 DTP "H2'1" 1H2* H 0 0 N N N -11.019 31.044 47.064 -3.081 -0.469 4.447 "H2'1" DTP 40 DTP "H2'2" 2H2* H 0 0 N N N -12.206 31.053 48.233 -2.104 1.010 4.701 "H2'2" DTP 41 DTP "H1'" H1* H 0 1 N N N -11.748 28.908 48.889 -1.170 -1.684 4.083 "H1'" DTP 42 DTP H8 H8 H 0 1 N N N -9.195 29.548 45.861 0.934 1.384 3.237 H8 DTP 43 DTP HN61 1HN6 H 0 0 N N N -5.336 26.716 49.813 3.557 0.849 8.780 HN61 DTP 44 DTP HN62 2HN6 H 0 0 N N N -5.549 28.101 48.959 3.559 1.620 7.287 HN62 DTP 45 DTP H2 H2 H 0 1 N N N -9.511 26.668 51.621 0.121 -2.146 8.647 H2 DTP 46 # 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 DTP PG O1G DOUB N N 1 DTP PG O2G SING N N 2 DTP PG O3G SING N N 3 DTP PG O3B SING N N 4 DTP O2G HOG2 SING N N 5 DTP O3G HOG3 SING N N 6 DTP PB O1B DOUB N N 7 DTP PB O2B SING N N 8 DTP PB O3B SING N N 9 DTP PB O3A SING N N 10 DTP O2B HOB2 SING N N 11 DTP PA O1A DOUB N N 12 DTP PA O2A SING N N 13 DTP PA O3A SING N N 14 DTP PA "O5'" SING N N 15 DTP O2A HOA2 SING N N 16 DTP "O5'" "C5'" SING N N 17 DTP "C5'" "C4'" SING N N 18 DTP "C5'" "H5'1" SING N N 19 DTP "C5'" "H5'2" SING N N 20 DTP "C4'" "O4'" SING N N 21 DTP "C4'" "C3'" SING N N 22 DTP "C4'" "H4'" SING N N 23 DTP "O4'" "C1'" SING N N 24 DTP "C3'" "O3'" SING N N 25 DTP "C3'" "C2'" SING N N 26 DTP "C3'" "H3'" SING N N 27 DTP "O3'" "HO3'" SING N N 28 DTP "C2'" "C1'" SING N N 29 DTP "C2'" "H2'1" SING N N 30 DTP "C2'" "H2'2" SING N N 31 DTP "C1'" N9 SING N N 32 DTP "C1'" "H1'" SING N N 33 DTP N9 C8 SING Y N 34 DTP N9 C4 SING Y N 35 DTP C8 N7 DOUB Y N 36 DTP C8 H8 SING N N 37 DTP N7 C5 SING Y N 38 DTP C5 C6 SING Y N 39 DTP C5 C4 DOUB Y N 40 DTP C6 N6 SING N N 41 DTP C6 N1 DOUB Y N 42 DTP N6 HN61 SING N N 43 DTP N6 HN62 SING N N 44 DTP N1 C2 SING Y N 45 DTP C2 N3 DOUB Y N 46 DTP C2 H2 SING N N 47 DTP N3 C4 SING Y N 48 # 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 DTP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O" DTP SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3" DTP SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" DTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N" DTP SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N" DTP InChI InChI 1.03 "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" DTP InChIKey InChI 1.03 SUYVUBYJARFZHO-RRKCRQDMSA-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 DTP "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) ; DTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTP "Create component" 1999-07-08 EBI DTP "Modify descriptor" 2011-06-04 RCSB #