data_MI3 # _chem_comp.id MI3 _chem_comp.name ;3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N5 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-18 _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 641.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MI3 _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 3G82 _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 MI3 CA7 CA7 C 0 1 N N N 66.547 -14.383 -15.565 6.358 5.345 -2.117 CA7 MI3 1 MI3 NA1 NA1 N 0 1 N N N 65.100 -14.651 -15.665 5.564 4.332 -1.417 NA1 MI3 2 MI3 CA6 CA6 C 0 1 Y N N 64.568 -15.862 -15.472 5.236 4.510 -0.080 CA6 MI3 3 MI3 CA5 CA5 C 0 1 Y N N 65.510 -17.033 -15.127 5.757 5.584 0.631 CA5 MI3 4 MI3 CA4 CA4 C 0 1 Y N N 64.826 -18.239 -14.948 5.429 5.758 1.960 CA4 MI3 5 MI3 CA3 CA3 C 0 1 Y N N 63.443 -18.365 -15.070 4.582 4.865 2.597 CA3 MI3 6 MI3 CA2 CA2 C 0 1 Y N N 62.633 -17.277 -15.386 4.056 3.793 1.910 CA2 MI3 7 MI3 CA1 CA1 C 0 1 Y N N 63.184 -16.012 -15.590 4.372 3.607 0.561 CA1 MI3 8 MI3 CA CA C 0 1 N N N 62.236 -14.846 -15.939 3.808 2.467 -0.181 CA MI3 9 MI3 OA OA O 0 1 N N N 62.712 -13.585 -16.147 4.167 2.247 -1.321 OA MI3 10 MI3 "O3'" "O3'" O 0 1 N N N 60.900 -15.122 -16.028 2.894 1.667 0.403 "O3'" MI3 11 MI3 "C3'" "C3'" C 0 1 N N S 60.042 -14.033 -16.385 2.382 0.563 -0.388 "C3'" MI3 12 MI3 "C2'" "C2'" C 0 1 N N R 58.962 -14.491 -17.363 3.230 -0.708 -0.157 "C2'" MI3 13 MI3 "O2'" "O2'" O 0 1 N N N 59.478 -15.343 -18.392 4.284 -0.444 0.771 "O2'" MI3 14 MI3 "C4'" "C4'" C 0 1 N N R 59.248 -13.751 -15.123 0.969 0.163 0.092 "C4'" MI3 15 MI3 "C5'" "C5'" C 0 1 N N N 59.136 -12.225 -14.922 -0.097 0.794 -0.806 "C5'" MI3 16 MI3 "O5'" "O5'" O 0 1 N N N 57.760 -11.797 -14.817 -1.394 0.508 -0.279 "O5'" MI3 17 MI3 PA PA P 0 1 N N S 57.271 -10.360 -15.411 -2.755 1.019 -0.972 PA MI3 18 MI3 O3A O3A O 0 1 N N N 57.862 -10.243 -16.931 -2.815 2.627 -0.917 O3A MI3 19 MI3 O2A O2A O 0 1 N N N 55.792 -10.237 -15.414 -2.787 0.572 -2.383 O2A MI3 20 MI3 O1A O1A O 0 1 N N N 58.003 -9.242 -14.513 -4.020 0.407 -0.187 O1A MI3 21 MI3 PB PB P 0 1 N N S 57.240 -8.629 -13.237 -5.568 0.179 -0.566 PB MI3 22 MI3 O3B O3B O 0 1 N N N 55.898 -9.503 -13.019 -5.711 -1.153 -1.459 O3B MI3 23 MI3 O2B O2B O 0 1 N N N 56.931 -7.190 -13.445 -6.065 1.343 -1.333 O2B MI3 24 MI3 O1B O1B O 0 1 N N N 58.165 -8.941 -11.961 -6.432 0.016 0.783 O1B MI3 25 MI3 PG PG P 0 1 N N N 59.239 -7.771 -11.456 -8.007 0.071 1.116 PG MI3 26 MI3 O3G O3G O 0 1 N N N 60.442 -8.158 -10.534 -8.686 -1.336 0.729 O3G MI3 27 MI3 O1G O1G O 0 1 N N N 59.730 -6.530 -12.288 -8.213 0.354 2.687 O1G MI3 28 MI3 O2G O2G O 0 1 N N N 58.029 -7.457 -10.642 -8.639 1.156 0.332 O2G MI3 29 MI3 "O4'" "O4'" O 0 1 N N N 57.957 -14.415 -15.315 0.934 -1.276 -0.021 "O4'" MI3 30 MI3 "C1'" "C1'" C 0 1 N N R 58.140 -15.320 -16.415 2.229 -1.725 0.435 "C1'" MI3 31 MI3 N9 N9 N 0 1 Y N N 56.899 -15.731 -17.094 2.510 -3.071 -0.072 N9 MI3 32 MI3 C8 C8 C 0 1 Y N N 55.783 -15.016 -17.219 1.915 -3.670 -1.142 C8 MI3 33 MI3 N7 N7 N 0 1 Y N N 54.882 -15.731 -17.889 2.406 -4.864 -1.308 N7 MI3 34 MI3 C5 C5 C 0 1 Y N N 55.426 -16.902 -18.187 3.341 -5.099 -0.358 C5 MI3 35 MI3 C4 C4 C 0 1 Y N N 56.715 -16.905 -17.682 3.421 -3.953 0.439 C4 MI3 36 MI3 N3 N3 N 0 1 N N N 57.514 -17.974 -17.832 4.286 -3.919 1.463 N3 MI3 37 MI3 C2 C2 C 0 1 N N N 57.099 -19.054 -18.469 5.059 -4.934 1.729 C2 MI3 38 MI3 N1 N1 N 0 1 N N N 55.806 -19.117 -19.006 5.034 -6.074 0.994 N1 MI3 39 MI3 C6 C6 C 0 1 N N N 54.959 -18.018 -18.859 4.185 -6.195 -0.051 C6 MI3 40 MI3 O6 O6 O 0 1 N N N 53.821 -18.034 -19.317 4.156 -7.215 -0.719 O6 MI3 41 MI3 HA7 HA7 H 0 1 N N N 66.979 -14.316 -16.575 6.513 5.035 -3.150 HA7 MI3 42 MI3 HA7A HA7A H 0 0 N N N 66.708 -13.433 -15.034 5.828 6.298 -2.100 HA7A MI3 43 MI3 HA7B HA7B H 0 0 N N N 67.034 -15.200 -15.012 7.323 5.457 -1.622 HA7B MI3 44 MI3 HNA1 HNA1 H 0 0 N N N 64.677 -14.066 -14.973 5.267 3.538 -1.888 HNA1 MI3 45 MI3 HA5 HA5 H 0 1 N N N 66.581 -16.932 -15.034 6.418 6.284 0.142 HA5 MI3 46 MI3 HA4 HA4 H 0 1 N N N 65.400 -19.120 -14.702 5.837 6.595 2.507 HA4 MI3 47 MI3 HA3 HA3 H 0 1 N N N 62.988 -19.332 -14.915 4.333 5.011 3.637 HA3 MI3 48 MI3 HA2 HA2 H 0 1 N N N 61.565 -17.414 -15.474 3.396 3.101 2.411 HA2 MI3 49 MI3 "H3'" "H3'" H 0 1 N N N 60.638 -13.207 -16.801 2.368 0.826 -1.445 "H3'" MI3 50 MI3 "H2'" "H2'" H 0 1 N N N 58.458 -13.672 -17.897 3.635 -1.073 -1.101 "H2'" MI3 51 MI3 "HO2'" "HO2'" H 0 0 N N N 59.592 -14.842 -19.191 4.848 -1.209 0.953 "HO2'" MI3 52 MI3 "H4'" "H4'" H 0 1 N N N 59.722 -14.135 -14.208 0.819 0.468 1.128 "H4'" MI3 53 MI3 "H5'" "H5'" H 0 1 N N N 59.662 -11.952 -13.995 0.051 1.873 -0.843 "H5'" MI3 54 MI3 "H5'A" "H5'A" H 0 0 N N N 59.583 -11.730 -15.797 -0.015 0.381 -1.812 "H5'A" MI3 55 MI3 "H1'" "H1'" H 0 1 N N N 58.584 -16.267 -16.074 2.274 -1.712 1.524 "H1'" MI3 56 MI3 H8 H8 H 0 1 N N N 55.633 -14.017 -16.838 1.150 -3.221 -1.758 H8 MI3 57 MI3 H2 H2 H 0 1 N N N 57.764 -19.898 -18.577 5.742 -4.865 2.563 H2 MI3 58 MI3 HN1 HN1 H 0 1 N N N 55.495 -19.937 -19.487 5.625 -6.808 1.223 HN1 MI3 59 MI3 HO3A HO3A H 0 0 N N N 57.142 -10.220 -17.550 -2.798 2.990 -0.021 HO3A MI3 60 MI3 HO3B HO3B H 0 0 N N N 55.778 -9.674 -12.092 -5.404 -1.957 -1.018 HO3B MI3 61 MI3 HO3G HO3G H 0 0 N N N 61.231 -8.236 -11.058 -8.320 -2.094 1.206 HO3G MI3 62 MI3 HO1G HO1G H 0 0 N N N 59.829 -5.781 -11.712 -9.140 0.400 2.960 HO1G MI3 63 # 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 MI3 CA7 NA1 SING N N 1 MI3 NA1 CA6 SING N N 2 MI3 CA6 CA5 DOUB Y N 3 MI3 CA6 CA1 SING Y N 4 MI3 CA5 CA4 SING Y N 5 MI3 CA4 CA3 DOUB Y N 6 MI3 CA3 CA2 SING Y N 7 MI3 CA2 CA1 DOUB Y N 8 MI3 CA1 CA SING N N 9 MI3 CA OA DOUB N N 10 MI3 CA "O3'" SING N N 11 MI3 "O3'" "C3'" SING N N 12 MI3 "C3'" "C2'" SING N N 13 MI3 "C3'" "C4'" SING N N 14 MI3 "C2'" "O2'" SING N N 15 MI3 "C2'" "C1'" SING N N 16 MI3 "C4'" "C5'" SING N N 17 MI3 "C4'" "O4'" SING N N 18 MI3 "C5'" "O5'" SING N N 19 MI3 "O5'" PA SING N N 20 MI3 PA O3A SING N N 21 MI3 PA O2A DOUB N N 22 MI3 PA O1A SING N N 23 MI3 O1A PB SING N N 24 MI3 PB O3B SING N N 25 MI3 PB O2B DOUB N N 26 MI3 PB O1B SING N N 27 MI3 O1B PG SING N N 28 MI3 PG O3G SING N N 29 MI3 PG O1G SING N N 30 MI3 PG O2G DOUB N N 31 MI3 "O4'" "C1'" SING N N 32 MI3 "C1'" N9 SING N N 33 MI3 N9 C8 SING Y N 34 MI3 N9 C4 SING Y N 35 MI3 C8 N7 DOUB Y N 36 MI3 N7 C5 SING Y N 37 MI3 C5 C4 DOUB Y N 38 MI3 C5 C6 SING N N 39 MI3 C4 N3 SING N N 40 MI3 N3 C2 DOUB N N 41 MI3 C2 N1 SING N N 42 MI3 N1 C6 SING N N 43 MI3 C6 O6 DOUB N N 44 MI3 CA7 HA7 SING N N 45 MI3 CA7 HA7A SING N N 46 MI3 CA7 HA7B SING N N 47 MI3 NA1 HNA1 SING N N 48 MI3 CA5 HA5 SING N N 49 MI3 CA4 HA4 SING N N 50 MI3 CA3 HA3 SING N N 51 MI3 CA2 HA2 SING N N 52 MI3 "C3'" "H3'" SING N N 53 MI3 "C2'" "H2'" SING N N 54 MI3 "O2'" "HO2'" SING N N 55 MI3 "C4'" "H4'" SING N N 56 MI3 "C5'" "H5'" SING N N 57 MI3 "C5'" "H5'A" SING N N 58 MI3 "C1'" "H1'" SING N N 59 MI3 C8 H8 SING N N 60 MI3 C2 H2 SING N N 61 MI3 N1 HN1 SING N N 62 MI3 O3A HO3A SING N N 63 MI3 O3B HO3B SING N N 64 MI3 O3G HO3G SING N N 65 MI3 O1G HO1G SING N N 66 # 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 MI3 SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC" MI3 SMILES_CANONICAL CACTVS 3.341 "CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34" MI3 SMILES CACTVS 3.341 "CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34" MI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O" MI3 SMILES "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" MI3 InChI InChI 1.03 "InChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1" MI3 InChIKey InChI 1.03 YLGJGIQMPBUPHB-LSCFUAHRSA-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 MI3 "SYSTEMATIC NAME" ACDLabs 10.04 ;3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) ; MI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-methylaminobenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MI3 "Create component" 2009-02-18 RCSB MI3 "Modify aromatic_flag" 2011-06-04 RCSB MI3 "Modify descriptor" 2011-06-04 RCSB #