data_HP7 # _chem_comp.id HP7 _chem_comp.name "(2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O18 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-05 _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 621.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HP7 _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 3OA0 _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 HP7 N1 N1 N 0 1 N N N 18.058 48.586 28.938 5.602 -1.000 0.374 N1 HP7 1 HP7 C2 C2 C 0 1 N N N 18.668 48.964 30.056 5.936 -1.985 1.227 C2 HP7 2 HP7 O2 O2 O 0 1 N N N 18.126 49.797 30.822 5.844 -1.797 2.425 O2 HP7 3 HP7 N3 N3 N 0 1 N N N 19.875 48.446 30.328 6.369 -3.176 0.773 N3 HP7 4 HP7 C4 C4 C 0 1 N N N 20.533 47.557 29.545 6.476 -3.400 -0.552 C4 HP7 5 HP7 O4 O4 O 0 1 N N N 21.664 47.129 29.905 6.868 -4.477 -0.963 O4 HP7 6 HP7 C5 C5 C 0 1 N N N 19.895 47.166 28.373 6.128 -2.372 -1.461 C5 HP7 7 HP7 C6 C6 C 0 1 N N N 18.631 47.707 28.101 5.696 -1.187 -0.978 C6 HP7 8 HP7 PA PA P 0 1 N N N 15.210 46.371 25.400 0.101 2.615 -1.011 PA HP7 9 HP7 PB PB P 0 1 N N N 16.460 44.029 26.442 -2.642 1.491 -1.000 PB HP7 10 HP7 "O'P" "O'P" O 0 1 N N N 21.498 46.104 25.039 -3.969 -3.575 -2.561 "O'P" HP7 11 HP7 "O'Q" "O'Q" O 0 1 N N N 22.902 45.366 26.484 -2.556 -4.562 -1.178 "O'Q" HP7 12 HP7 "C1'" "C1'" C 0 1 N N R 18.761 43.275 25.346 -4.590 -0.232 -0.387 "C1'" HP7 13 HP7 O1A O1A O 0 1 N N N 15.922 47.273 24.423 0.286 2.246 -2.432 O1A HP7 14 HP7 O1B O1B O 0 1 N N N 15.926 43.159 25.322 -2.512 0.979 -2.383 O1B HP7 15 HP7 C1C C1C C 0 1 N N R 16.741 49.217 28.821 5.127 0.283 0.898 C1C HP7 16 HP7 "C2'" "C2'" C 0 1 N N R 19.264 41.830 25.323 -5.301 -0.629 0.909 "C2'" HP7 17 HP7 "N2'" "N2'" N 0 1 N N N 18.134 40.905 25.402 -5.468 0.553 1.758 "N2'" HP7 18 HP7 O2A O2A O 0 1 N N N 14.210 45.348 24.914 -0.128 4.205 -0.896 O2A HP7 19 HP7 O2B O2B O 0 1 N N N 15.778 43.993 27.798 -3.554 2.818 -1.003 O2B HP7 20 HP7 C2C C2C C 0 1 N N R 16.309 49.544 27.405 6.084 1.422 0.481 C2C HP7 21 HP7 O2C O2C O 0 1 N N N 16.632 50.915 27.179 6.986 1.733 1.545 O2C HP7 22 HP7 "C3'" "C3'" C 0 1 N N R 20.465 41.593 26.246 -4.457 -1.674 1.646 "C3'" HP7 23 HP7 "O3'" "O3'" O 0 1 N N N 21.019 40.292 25.984 -5.148 -2.103 2.822 "O3'" HP7 24 HP7 O3A O3A O 0 1 N N N 16.441 45.612 26.114 -1.183 1.844 -0.419 O3A HP7 25 HP7 O3B O3B O 0 1 N N N 18.029 43.636 26.525 -3.331 0.368 -0.075 O3B HP7 26 HP7 C3C C3C C 0 1 N N S 14.803 49.370 27.477 5.147 2.617 0.199 C3C HP7 27 HP7 O3C O3C O 0 1 N N N 14.243 50.616 27.897 5.440 3.703 1.081 O3C HP7 28 HP7 "C4'" "C4'" C 0 1 N N S 21.521 42.691 26.060 -4.225 -2.872 0.720 "C4'" HP7 29 HP7 "O4'" "O4'" O 0 1 N N N 22.599 42.578 27.005 -3.378 -3.821 1.371 "O4'" HP7 30 HP7 C4C C4C C 0 1 N N R 14.562 48.355 28.580 3.734 2.059 0.479 C4C HP7 31 HP7 O4C O4C O 0 1 N N N 15.706 48.433 29.436 3.858 0.632 0.301 O4C HP7 32 HP7 "C5'" "C5'" C 0 1 N N S 20.882 44.080 26.137 -3.555 -2.388 -0.568 "C5'" HP7 33 HP7 "O5'" "O5'" O 0 1 N N N 19.883 44.129 25.122 -4.377 -1.396 -1.188 "O5'" HP7 34 HP7 C5C C5C C 0 1 N N N 14.436 47.011 27.877 2.727 2.634 -0.520 C5C HP7 35 HP7 O5C O5C O 0 1 N N N 14.478 47.314 26.482 1.411 2.199 -0.174 O5C HP7 36 HP7 "C6'" "C6'" C 0 1 N N N 21.812 45.240 25.885 -3.376 -3.552 -1.509 "C6'" HP7 37 HP7 "C7'" "C7'" C 0 1 N N N 17.257 40.843 24.391 -6.527 1.367 1.579 "C7'" HP7 38 HP7 "O7'" "O7'" O 0 1 N N N 17.486 41.435 23.348 -7.342 1.121 0.715 "O7'" HP7 39 HP7 "C8'" "C8'" C 0 1 N N N 15.974 40.069 24.480 -6.699 2.583 2.453 "C8'" HP7 40 HP7 H5 H5 H 0 1 N N N 20.359 46.467 27.693 6.207 -2.533 -2.526 H5 HP7 41 HP7 H6 H6 H 0 1 N N N 18.109 47.412 27.203 5.425 -0.391 -1.656 H6 HP7 42 HP7 "HO'Q" "HO'Q" H 0 0 N N N 23.343 46.150 26.178 -2.474 -5.286 -1.814 "HO'Q" HP7 43 HP7 "H1'" "H1'" H 0 1 N N N 18.017 43.391 24.545 -5.206 0.479 -0.937 "H1'" HP7 44 HP7 H1C H1C H 0 1 N N N 16.874 50.170 29.355 5.037 0.240 1.983 H1C HP7 45 HP7 "H2'" "H2'" H 0 1 N N N 19.725 41.602 24.351 -6.279 -1.050 0.674 "H2'" HP7 46 HP7 "HN2'" "HN2'" H 0 0 N N N 18.017 40.322 26.206 -4.816 0.749 2.449 "HN2'" HP7 47 HP7 HO2A HO2A H 0 0 N N N 14.141 45.397 23.968 -0.257 4.519 0.010 HO2A HP7 48 HP7 HO2B HO2B H 0 0 N N N 15.049 43.385 27.770 -3.682 3.209 -0.128 HO2B HP7 49 HP7 H2C H2C H 0 1 N N N 16.772 48.937 26.613 6.635 1.148 -0.419 H2C HP7 50 HP7 HO2C HO2C H 0 0 N N N 16.376 51.160 26.298 7.610 2.441 1.338 HO2C HP7 51 HP7 "H3'" "H3'" H 0 1 N N N 20.130 41.633 27.293 -3.499 -1.237 1.925 "H3'" HP7 52 HP7 "HO3'" "HO3'" H 0 0 N N N 21.763 40.143 26.555 -4.670 -2.766 3.338 "HO3'" HP7 53 HP7 H3C H3C H 0 1 N N N 14.367 49.056 26.517 5.235 2.935 -0.840 H3C HP7 54 HP7 HO3C HO3C H 0 0 N N N 13.298 50.537 27.951 6.337 4.052 0.989 HO3C HP7 55 HP7 "H4'" "H4'" H 0 1 N N N 21.952 42.554 25.057 -5.180 -3.339 0.481 "H4'" HP7 56 HP7 "HO4'" "HO4'" H 0 0 N N N 23.227 43.275 26.854 -3.188 -4.607 0.841 "HO4'" HP7 57 HP7 H4C H4C H 0 1 N N N 13.660 48.520 29.188 3.430 2.290 1.500 H4C HP7 58 HP7 "H5'" "H5'" H 0 1 N N N 20.513 44.195 27.167 -2.581 -1.958 -0.333 "H5'" HP7 59 HP7 H5C H5C H 0 1 N N N 15.262 46.341 28.159 2.769 3.723 -0.492 H5C HP7 60 HP7 H5CA H5CA H 0 0 N N N 13.491 46.515 28.143 2.972 2.287 -1.524 H5CA HP7 61 HP7 "H8'" "H8'" H 0 1 N N N 15.419 40.168 23.536 -5.875 2.638 3.164 "H8'" HP7 62 HP7 "H8'A" "H8'A" H 0 0 N N N 16.198 39.008 24.663 -6.702 3.479 1.831 "H8'A" HP7 63 HP7 "H8'B" "H8'B" H 0 0 N N N 15.365 40.463 25.307 -7.642 2.512 2.993 "H8'B" HP7 64 HP7 HN3 HN3 H 0 1 N N N 20.323 48.738 31.173 6.606 -3.875 1.402 HN3 HP7 65 # 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 HP7 C6 N1 SING N N 1 HP7 C1C N1 SING N N 2 HP7 N1 C2 SING N N 3 HP7 C2 N3 SING N N 4 HP7 C2 O2 DOUB N N 5 HP7 C4 N3 SING N N 6 HP7 C5 C4 SING N N 7 HP7 C4 O4 DOUB N N 8 HP7 C6 C5 DOUB N N 9 HP7 C5 H5 SING N N 10 HP7 C6 H6 SING N N 11 HP7 O1A PA DOUB N N 12 HP7 O2A PA SING N N 13 HP7 PA O3A SING N N 14 HP7 PA O5C SING N N 15 HP7 O1B PB DOUB N N 16 HP7 O3A PB SING N N 17 HP7 PB O3B SING N N 18 HP7 PB O2B SING N N 19 HP7 "O'P" "C6'" DOUB N N 20 HP7 "C6'" "O'Q" SING N N 21 HP7 "O'Q" "HO'Q" SING N N 22 HP7 "O5'" "C1'" SING N N 23 HP7 "C2'" "C1'" SING N N 24 HP7 "C1'" O3B SING N N 25 HP7 "C1'" "H1'" SING N N 26 HP7 C2C C1C SING N N 27 HP7 C1C O4C SING N N 28 HP7 C1C H1C SING N N 29 HP7 "C2'" "N2'" SING N N 30 HP7 "C2'" "C3'" SING N N 31 HP7 "C2'" "H2'" SING N N 32 HP7 "C7'" "N2'" SING N N 33 HP7 "N2'" "HN2'" SING N N 34 HP7 O2A HO2A SING N N 35 HP7 O2B HO2B SING N N 36 HP7 O2C C2C SING N N 37 HP7 C2C C3C SING N N 38 HP7 C2C H2C SING N N 39 HP7 O2C HO2C SING N N 40 HP7 "O3'" "C3'" SING N N 41 HP7 "C4'" "C3'" SING N N 42 HP7 "C3'" "H3'" SING N N 43 HP7 "O3'" "HO3'" SING N N 44 HP7 C3C O3C SING N N 45 HP7 C3C C4C SING N N 46 HP7 C3C H3C SING N N 47 HP7 O3C HO3C SING N N 48 HP7 "C4'" "C5'" SING N N 49 HP7 "C4'" "O4'" SING N N 50 HP7 "C4'" "H4'" SING N N 51 HP7 "O4'" "HO4'" SING N N 52 HP7 C5C C4C SING N N 53 HP7 C4C O4C SING N N 54 HP7 C4C H4C SING N N 55 HP7 "O5'" "C5'" SING N N 56 HP7 "C6'" "C5'" SING N N 57 HP7 "C5'" "H5'" SING N N 58 HP7 O5C C5C SING N N 59 HP7 C5C H5C SING N N 60 HP7 C5C H5CA SING N N 61 HP7 "O7'" "C7'" DOUB N N 62 HP7 "C7'" "C8'" SING N N 63 HP7 "C8'" "H8'" SING N N 64 HP7 "C8'" "H8'A" SING N N 65 HP7 "C8'" "H8'B" SING N N 66 HP7 N3 HN3 SING N N 67 # 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 HP7 SMILES ACDLabs 12.01 "O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)O" HP7 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O" HP7 SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O" HP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O" HP7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O" HP7 InChI InChI 1.03 ;InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 ; HP7 InChIKey InChI 1.03 DZOGQXKQLXAPND-HHKCBAECSA-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 HP7 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) ; HP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HP7 "Create component" 2010-08-05 RCSB HP7 "Modify descriptor" 2011-06-04 RCSB #