data_MJZ # _chem_comp.id MJZ _chem_comp.name "(2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(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-hydroxytetrahydro-2H-pyran-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N4 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-29 _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 620.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJZ _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 3MQH _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 MJZ N1 N1 N 0 1 N N N 15.595 14.542 29.021 5.881 0.988 -0.899 N1 MJZ 1 MJZ C2 C2 C 0 1 N N N 16.304 13.608 29.674 5.745 1.580 0.301 C2 MJZ 2 MJZ O2 O2 O 0 1 N N N 17.516 13.498 29.455 5.248 0.961 1.222 O2 MJZ 3 MJZ N3 N3 N 0 1 N N N 15.722 12.779 30.585 6.152 2.848 0.497 N3 MJZ 4 MJZ C4 C4 C 0 1 N N N 14.405 12.883 30.871 6.705 3.548 -0.514 C4 MJZ 5 MJZ O4 O4 O 0 1 N N N 13.897 12.085 31.710 7.074 4.695 -0.337 O4 MJZ 6 MJZ C5 C5 C 0 1 N N N 13.632 13.852 30.233 6.853 2.937 -1.782 C5 MJZ 7 MJZ C6 C6 C 0 1 N N N 14.290 14.690 29.307 6.437 1.664 -1.951 C6 MJZ 8 MJZ PA PA P 0 1 N N N 11.407 16.180 26.728 0.378 -1.730 1.485 PA MJZ 9 MJZ PB PB P 0 1 N N N 9.886 17.999 24.880 -2.530 -1.393 1.021 PB MJZ 10 MJZ "O'P" "O'P" O 0 1 N N N 5.412 16.958 20.578 -5.477 2.946 2.559 "O'P" MJZ 11 MJZ "O'Q" "O'Q" O 0 1 N N N 5.080 16.833 22.752 -4.195 4.410 1.513 "O'Q" MJZ 12 MJZ "C1'" "C1'" C 0 1 N N R 8.906 15.897 23.635 -4.758 -0.207 0.144 "C1'" MJZ 13 MJZ O1A O1A O 0 1 N N N 11.221 17.068 27.946 0.646 -0.726 2.714 O1A MJZ 14 MJZ O1B O1B O 0 1 N N N 8.708 18.014 25.850 -3.016 -2.910 0.790 O1B MJZ 15 MJZ C1C C1C C 0 1 N N R 16.302 15.448 28.094 5.434 -0.396 -1.080 C1C MJZ 16 MJZ "C2'" "C2'" C 0 1 N N R 9.589 14.984 22.616 -5.330 0.110 -1.240 "C2'" MJZ 17 MJZ "N2'" "N2'" N 0 1 N N N 10.988 14.833 22.982 -5.013 -0.983 -2.163 "N2'" MJZ 18 MJZ O2A O2A O 0 1 N N N 10.623 14.960 26.651 0.206 -3.107 2.001 O2A MJZ 19 MJZ O2B O2B O 0 1 N N N 10.477 19.289 24.418 -2.779 -1.005 2.428 O2B MJZ 20 MJZ C2C C2C C 0 1 N N R 16.773 14.787 26.794 6.242 -1.354 -0.169 C2C MJZ 21 MJZ O2C O2C O 0 1 N N N 17.963 15.429 26.351 7.453 -1.764 -0.806 O2C MJZ 22 MJZ "C3'" "C3'" C 0 1 N N R 9.361 15.489 21.186 -4.708 1.412 -1.755 "C3'" MJZ 23 MJZ "N3'" "N3'" N 0 1 N N N 9.991 14.494 20.204 -5.305 1.763 -3.051 "N3'" MJZ 24 MJZ O3A O3A O 0 1 N N N 11.079 17.055 25.435 -0.956 -1.279 0.704 O3A MJZ 25 MJZ O3B O3B O 0 1 N N N 9.538 17.162 23.558 -3.348 -0.412 0.041 O3B MJZ 26 MJZ C3C C3C C 0 1 N N S 15.625 15.155 25.877 5.269 -2.547 -0.009 C3C MJZ 27 MJZ O3C O3C O 0 1 N N N 16.066 15.116 24.508 5.605 -3.592 -0.924 O3C MJZ 28 MJZ "C4'" "C4'" C 0 1 N N S 7.867 15.604 20.965 -4.980 2.530 -0.744 "C4'" MJZ 29 MJZ "O4'" "O4'" O 0 1 N N N 7.733 16.207 19.659 -4.342 3.732 -1.179 "O4'" MJZ 30 MJZ C4C C4C C 0 1 N N R 15.262 16.569 26.290 3.887 -1.956 -0.348 C4C MJZ 31 MJZ O4C O4C O 0 1 N N N 15.374 16.483 27.722 4.075 -0.555 -0.622 O4C MJZ 32 MJZ "C5'" "C5'" C 0 1 N N S 7.266 16.566 21.967 -4.421 2.119 0.621 "C5'" MJZ 33 MJZ "O5'" "O5'" O 0 1 N N N 7.533 16.045 23.277 -5.018 0.886 1.027 "O5'" MJZ 34 MJZ C5C C5C C 0 1 N N N 13.812 16.955 25.998 2.939 -2.133 0.839 C5C MJZ 35 MJZ O5C O5C O 0 1 N N N 12.939 15.888 26.448 1.631 -1.688 0.475 O5C MJZ 36 MJZ "C6'" "C6'" C 0 1 N N N 5.811 16.790 21.748 -4.736 3.188 1.635 "C6'" MJZ 37 MJZ "C7'" "C7'" C 0 1 N N N 11.632 13.652 23.107 -5.812 -2.066 -2.224 "C7'" MJZ 38 MJZ "O7'" "O7'" O 0 1 N N N 11.129 12.558 22.833 -6.794 -2.137 -1.515 "O7'" MJZ 39 MJZ "C8'" "C8'" C 0 1 N N N 13.025 13.842 23.635 -5.486 -3.190 -3.173 "C8'" MJZ 40 MJZ H5 H5 H 0 1 N N N 12.577 13.957 30.438 7.293 3.483 -2.604 H5 MJZ 41 MJZ H6 H6 H 0 1 N N N 13.730 15.471 28.815 6.542 1.181 -2.911 H6 MJZ 42 MJZ "HO'Q" "HO'Q" H 0 0 N N N 4.186 17.011 22.486 -4.427 5.063 2.187 "HO'Q" MJZ 43 MJZ "H1'" "H1'" H 0 1 N N N 8.979 15.479 24.650 -5.229 -1.109 0.534 "H1'" MJZ 44 MJZ HO1A HO1A H 0 0 N N N 10.577 16.679 28.526 0.768 0.196 2.449 HO1A MJZ 45 MJZ HO1B HO1B H 0 0 N N N 8.478 18.912 26.056 -2.883 -3.232 -0.112 HO1B MJZ 46 MJZ H1C H1C H 0 1 N N N 17.199 15.806 28.620 5.525 -0.693 -2.125 H1C MJZ 47 MJZ "H2'" "H2'" H 0 1 N N N 9.141 13.980 22.634 -6.412 0.225 -1.170 "H2'" MJZ 48 MJZ "HN2'" "HN2'" H 0 0 N N N 11.513 15.666 23.154 -4.228 -0.926 -2.730 "HN2'" MJZ 49 MJZ H2C H2C H 0 1 N N N 16.992 13.711 26.860 6.451 -0.890 0.796 H2C MJZ 50 MJZ HO2C HO2C H 0 0 N N N 18.261 15.024 25.545 7.994 -2.365 -0.275 HO2C MJZ 51 MJZ "H3'" "H3'" H 0 1 N N N 9.826 16.473 21.027 -3.633 1.280 -1.873 "H3'" MJZ 52 MJZ "HN3'" "HN3'" H 0 0 N N N 9.848 14.814 19.267 -4.910 2.619 -3.411 "HN3'" MJZ 53 MJZ HN3A HN3A H 0 0 N N N 10.972 14.422 20.386 -5.200 1.009 -3.714 HN3A MJZ 54 MJZ H3C H3C H 0 1 N N N 14.769 14.468 25.954 5.284 -2.917 1.016 H3C MJZ 55 MJZ HO3C HO3C H 0 0 N N N 15.344 15.347 23.936 6.489 -3.961 -0.793 HO3C MJZ 56 MJZ "H4'" "H4'" H 0 1 N N N 7.371 14.627 21.061 -6.054 2.695 -0.663 "H4'" MJZ 57 MJZ "HO4'" "HO4'" H 0 0 N N N 6.891 16.643 19.596 -4.472 4.484 -0.585 "HO4'" MJZ 58 MJZ H4C H4C H 0 1 N N N 15.889 17.303 25.762 3.478 -2.451 -1.229 H4C MJZ 59 MJZ "H5'" "H5'" H 0 1 N N N 7.727 17.557 21.846 -3.341 1.994 0.549 "H5'" MJZ 60 MJZ H5C H5C H 0 1 N N N 13.563 17.885 26.530 2.900 -3.186 1.119 H5C MJZ 61 MJZ H5CA H5CA H 0 0 N N N 13.681 17.108 24.917 3.301 -1.546 1.684 H5CA MJZ 62 MJZ "H8'" "H8'" H 0 1 N N N 13.516 12.863 23.736 -4.576 -2.950 -3.722 "H8'" MJZ 63 MJZ "H8'A" "H8'A" H 0 0 N N N 13.599 14.470 22.937 -5.338 -4.111 -2.609 "H8'A" MJZ 64 MJZ "H8'B" "H8'B" H 0 0 N N N 12.980 14.333 24.618 -6.310 -3.323 -3.875 "H8'B" MJZ 65 MJZ HN3 HN3 H 0 1 N N N 16.275 12.086 31.047 6.047 3.260 1.369 HN3 MJZ 66 # 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 MJZ C1C N1 SING N N 1 MJZ N1 C6 SING N N 2 MJZ N1 C2 SING N N 3 MJZ O2 C2 DOUB N N 4 MJZ C2 N3 SING N N 5 MJZ N3 C4 SING N N 6 MJZ C5 C4 SING N N 7 MJZ C4 O4 DOUB N N 8 MJZ C6 C5 DOUB N N 9 MJZ C5 H5 SING N N 10 MJZ C6 H6 SING N N 11 MJZ O3A PA SING N N 12 MJZ O5C PA SING N N 13 MJZ O2A PA DOUB N N 14 MJZ PA O1A SING N N 15 MJZ O3B PB SING N N 16 MJZ O2B PB DOUB N N 17 MJZ PB O3A SING N N 18 MJZ PB O1B SING N N 19 MJZ "O'P" "C6'" DOUB N N 20 MJZ "C6'" "O'Q" SING N N 21 MJZ "O'Q" "HO'Q" SING N N 22 MJZ "C2'" "C1'" SING N N 23 MJZ "O5'" "C1'" SING N N 24 MJZ O3B "C1'" SING N N 25 MJZ "C1'" "H1'" SING N N 26 MJZ O1A HO1A SING N N 27 MJZ O1B HO1B SING N N 28 MJZ C2C C1C SING N N 29 MJZ O4C C1C SING N N 30 MJZ C1C H1C SING N N 31 MJZ "C3'" "C2'" SING N N 32 MJZ "C2'" "N2'" SING N N 33 MJZ "C2'" "H2'" SING N N 34 MJZ "N2'" "C7'" SING N N 35 MJZ "N2'" "HN2'" SING N N 36 MJZ C3C C2C SING N N 37 MJZ O2C C2C SING N N 38 MJZ C2C H2C SING N N 39 MJZ O2C HO2C SING N N 40 MJZ "N3'" "C3'" SING N N 41 MJZ "C4'" "C3'" SING N N 42 MJZ "C3'" "H3'" SING N N 43 MJZ "N3'" "HN3'" SING N N 44 MJZ "N3'" HN3A SING N N 45 MJZ O3C C3C SING N N 46 MJZ C3C C4C SING N N 47 MJZ C3C H3C SING N N 48 MJZ O3C HO3C SING N N 49 MJZ "O4'" "C4'" SING N N 50 MJZ "C4'" "C5'" SING N N 51 MJZ "C4'" "H4'" SING N N 52 MJZ "O4'" "HO4'" SING N N 53 MJZ C5C C4C SING N N 54 MJZ C4C O4C SING N N 55 MJZ C4C H4C SING N N 56 MJZ "C6'" "C5'" SING N N 57 MJZ "C5'" "O5'" SING N N 58 MJZ "C5'" "H5'" SING N N 59 MJZ C5C O5C SING N N 60 MJZ C5C H5C SING N N 61 MJZ C5C H5CA SING N N 62 MJZ "O7'" "C7'" DOUB N N 63 MJZ "C7'" "C8'" SING N N 64 MJZ "C8'" "H8'" SING N N 65 MJZ "C8'" "H8'A" SING N N 66 MJZ "C8'" "H8'B" SING N N 67 MJZ N3 HN3 SING N N 68 # 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 MJZ 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(N)C3NC(=O)C)O)O" MJZ SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]1[C@@H](N)[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" MJZ SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](N)[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" MJZ 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)N" MJZ 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)N" MJZ InChI InChI 1.03 ;InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 ; MJZ InChIKey InChI 1.03 RRAQYLXLCYIZBB-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 MJZ "SYSTEMATIC NAME" ACDLabs 12.01 ;(2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(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-hydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) ; MJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S,4R,5R,6R)-5-acetamido-4-azanyl-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-hydroxy-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 MJZ "Create component" 2010-04-29 RCSB MJZ "Modify descriptor" 2011-06-04 RCSB #