data_QTP # _chem_comp.id QTP _chem_comp.name "3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N3 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-29 _chem_comp.pdbx_modified_date 2012-05-18 _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 489.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QTP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4E3S _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 QTP O2A O2A O 0 1 N N N -0.547 -12.932 50.325 1.768 1.166 2.276 O2A QTP 1 QTP PA PA P 0 1 N N N -0.920 -12.564 48.920 1.933 1.553 0.722 PA QTP 2 QTP O1A O1A O 0 1 N N N -0.437 -13.312 47.734 2.486 2.922 0.612 O1A QTP 3 QTP O3A O3A O 0 1 N N N -2.508 -12.739 48.713 2.934 0.511 0.013 O3A QTP 4 QTP PB PB P 0 1 N N N -3.738 -12.332 49.663 4.530 0.300 0.036 PB QTP 5 QTP O1B O1B O 0 1 N N N -4.573 -11.352 48.869 5.018 0.387 1.430 O1B QTP 6 QTP O2B O2B O 0 1 N N N -3.327 -11.963 51.064 5.235 1.443 -0.852 O2B QTP 7 QTP O3B O3B O 0 1 N N N -4.504 -13.747 49.621 4.889 -1.148 -0.569 O3B QTP 8 QTP PG PG P 0 1 N N N -4.295 -15.022 50.601 6.170 -2.117 -0.466 PG QTP 9 QTP O3G O3G O 0 1 N N N -4.218 -16.123 49.579 6.626 -2.184 0.940 O3G QTP 10 QTP O2G O2G O 0 1 N N N -5.543 -14.988 51.435 5.769 -3.592 -0.971 O2G QTP 11 QTP O1G O1G O 0 1 N N N -3.024 -14.843 51.388 7.357 -1.538 -1.388 O1G QTP 12 QTP "O5'" "O5'" O 0 1 N N N -0.604 -11.003 48.677 0.496 1.495 -0.001 "O5'" QTP 13 QTP "C5'" "C5'" C 0 1 N N N -0.820 -10.025 49.693 -0.579 2.376 0.331 "C5'" QTP 14 QTP "C4'" "C4'" C 0 1 N N R -1.317 -8.744 49.012 -1.793 2.051 -0.541 "C4'" QTP 15 QTP "C3'" "C3'" C 0 1 N N S -2.686 -8.893 48.391 -2.940 3.047 -0.260 "C3'" QTP 16 QTP "O3'" "O3'" O 0 1 N N N -3.777 -8.832 49.329 -2.960 4.078 -1.250 "O3'" QTP 17 QTP "C2'" "C2'" C 0 1 N N N -2.689 -7.777 47.360 -4.218 2.184 -0.351 "C2'" QTP 18 QTP "C1'" "C1'" C 0 1 N N R -1.225 -7.736 46.895 -3.693 0.768 -0.676 "C1'" QTP 19 QTP "O4'" "O4'" O 0 1 N N N -0.461 -8.367 47.910 -2.332 0.757 -0.190 "O4'" QTP 20 QTP N9 N9 N 0 1 Y N N -1.106 -8.582 45.685 -4.491 -0.244 0.020 N9 QTP 21 QTP C4 C4 C 0 1 Y N N -1.495 -8.218 44.463 -5.676 -0.793 -0.421 C4 QTP 22 QTP C5 C5 C 0 1 Y N N -1.217 -9.374 43.599 -6.067 -1.709 0.571 C5 QTP 23 QTP N7 N7 N 0 1 Y N N -0.689 -10.334 44.385 -5.122 -1.673 1.544 N7 QTP 24 QTP C8 C8 C 0 1 Y N N -0.636 -9.845 45.649 -4.196 -0.819 1.218 C8 QTP 25 QTP N3 N3 N 0 1 Y N N -2.052 -7.098 43.932 -6.420 -0.618 -1.501 N3 QTP 26 QTP C2 C2 C 0 1 Y N N -2.334 -7.031 42.613 -7.539 -1.288 -1.683 C2 QTP 27 QTP C1 C1 C 0 1 Y N N -2.089 -8.053 41.755 -7.989 -2.209 -0.750 C1 QTP 28 QTP C6 C6 C 0 1 Y N N -1.545 -9.238 42.163 -7.254 -2.428 0.400 C6 QTP 29 QTP C7 C7 C 0 1 N N N -1.299 -10.274 41.307 -7.714 -3.422 1.435 C7 QTP 30 QTP H1 H1 H 0 1 N N N 0.024 -13.691 50.313 1.410 0.280 2.425 H1 QTP 31 QTP H2 H2 H 0 1 N N N -3.670 -11.104 51.279 4.962 1.445 -1.779 H2 QTP 32 QTP H3 H3 H 0 1 N N N -6.117 -15.700 51.176 6.495 -4.231 -0.937 H3 QTP 33 QTP H4 H4 H 0 1 N N N -2.377 -15.474 51.094 7.128 -1.467 -2.325 H4 QTP 34 QTP H5 H5 H 0 1 N N N -1.575 -10.387 50.406 -0.841 2.250 1.381 H5 QTP 35 QTP H6 H6 H 0 1 N N N 0.121 -9.825 50.226 -0.271 3.407 0.155 H6 QTP 36 QTP H7 H7 H 0 1 N N N -1.347 -7.936 49.758 -1.520 2.075 -1.596 H7 QTP 37 QTP H8 H8 H 0 1 N N N -2.720 -9.854 47.857 -2.836 3.477 0.736 H8 QTP 38 QTP H9 H9 H 0 1 N N N -4.234 -9.665 49.339 -3.661 4.732 -1.122 H9 QTP 39 QTP H10 H10 H 0 1 N N N -2.987 -6.820 47.813 -4.748 2.186 0.601 H10 QTP 40 QTP H11 H11 H 0 1 N N N -3.364 -8.013 46.524 -4.867 2.546 -1.149 H11 QTP 41 QTP H12 H12 H 0 1 N N N -0.903 -6.702 46.702 -3.712 0.594 -1.752 H12 QTP 42 QTP H13 H13 H 0 1 N N N -0.269 -10.391 46.506 -3.325 -0.593 1.815 H13 QTP 43 QTP H14 H14 H 0 1 N N N -2.774 -6.124 42.224 -8.119 -1.117 -2.579 H14 QTP 44 QTP H15 H15 H 0 1 N N N -2.333 -7.925 40.711 -8.911 -2.746 -0.916 H15 QTP 45 QTP H16 H16 H 0 1 N N N -0.283 -10.178 40.896 -7.299 -4.403 1.207 H16 QTP 46 QTP H17 H17 H 0 1 N N N -1.386 -11.227 41.850 -7.374 -3.104 2.421 H17 QTP 47 QTP H18 H18 H 0 1 N N N -2.030 -10.252 40.485 -8.803 -3.477 1.427 H18 QTP 48 # 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 QTP C7 C6 SING N N 1 QTP C1 C6 DOUB Y N 2 QTP C1 C2 SING Y N 3 QTP C6 C5 SING Y N 4 QTP C2 N3 DOUB Y N 5 QTP C5 N7 SING Y N 6 QTP C5 C4 DOUB Y N 7 QTP N3 C4 SING Y N 8 QTP N7 C8 DOUB Y N 9 QTP C4 N9 SING Y N 10 QTP C8 N9 SING Y N 11 QTP N9 "C1'" SING N N 12 QTP "C1'" "C2'" SING N N 13 QTP "C1'" "O4'" SING N N 14 QTP "C2'" "C3'" SING N N 15 QTP O1A PA DOUB N N 16 QTP "O4'" "C4'" SING N N 17 QTP "C3'" "C4'" SING N N 18 QTP "C3'" "O3'" SING N N 19 QTP "O5'" PA SING N N 20 QTP "O5'" "C5'" SING N N 21 QTP O3A PA SING N N 22 QTP O3A PB SING N N 23 QTP O1B PB DOUB N N 24 QTP PA O2A SING N N 25 QTP "C4'" "C5'" SING N N 26 QTP O3G PG DOUB N N 27 QTP O3B PB SING N N 28 QTP O3B PG SING N N 29 QTP PB O2B SING N N 30 QTP PG O1G SING N N 31 QTP PG O2G SING N N 32 QTP O2A H1 SING N N 33 QTP O2B H2 SING N N 34 QTP O2G H3 SING N N 35 QTP O1G H4 SING N N 36 QTP "C5'" H5 SING N N 37 QTP "C5'" H6 SING N N 38 QTP "C4'" H7 SING N N 39 QTP "C3'" H8 SING N N 40 QTP "O3'" H9 SING N N 41 QTP "C2'" H10 SING N N 42 QTP "C2'" H11 SING N N 43 QTP "C1'" H12 SING N N 44 QTP C8 H13 SING N N 45 QTP C2 H14 SING N N 46 QTP C1 H15 SING N N 47 QTP C7 H16 SING N N 48 QTP C7 H17 SING N N 49 QTP C7 H18 SING N N 50 # 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 QTP SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ccnc12)C)CC3O" QTP InChI InChI 1.03 "InChI=1S/C12H18N3O12P3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(16)9(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6,8-10,16H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9+,10+/m0/s1" QTP InChIKey InChI 1.03 LSFMZRZQGVHWHK-IVZWLZJFSA-N QTP SMILES_CANONICAL CACTVS 3.370 "Cc1ccnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" QTP SMILES CACTVS 3.370 "Cc1ccnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" QTP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccnc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" QTP SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccnc2c1ncn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" # 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 QTP "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine" QTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,5R)-5-(7-methylimidazo[4,5-b]pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-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 QTP "Create component" 2012-03-29 RCSB #