data_MNT # _chem_comp.id MNT _chem_comp.name "2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N6 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MANT-ADP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 544.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNT _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 1LVK _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 MNT PB PB P 0 1 N N N 34.085 56.626 21.018 -1.303 0.078 -6.304 PB MNT 1 MNT O1B O1B O 0 1 N N N 33.559 55.258 20.899 -1.705 -1.342 -6.199 O1B MNT 2 MNT O2B O2B O 0 1 N N N 33.616 57.638 19.999 -2.191 0.805 -7.434 O2B MNT 3 MNT O3B O3B O 0 1 N N N 33.726 57.173 22.452 0.252 0.167 -6.706 O3B MNT 4 MNT PA PA P 0 1 N N S 36.746 57.388 20.062 -0.621 0.034 -3.811 PA MNT 5 MNT O1A O1A O 0 1 N N N 36.534 56.961 18.651 -1.033 -1.385 -3.744 O1A MNT 6 MNT O2A O2A O 0 1 N N N 36.706 58.838 20.363 0.923 0.123 -4.255 O2A MNT 7 MNT O3A O3A O 0 1 N N N 35.765 56.689 21.043 -1.534 0.808 -4.888 O3A MNT 8 MNT "O5'" O5* O 0 1 N N N 38.151 56.692 20.464 -0.804 0.714 -2.364 "O5'" MNT 9 MNT C5B C5* C 0 1 N N N 38.669 56.959 21.790 0.026 -0.012 -1.457 C5B MNT 10 MNT C4B C4* C 0 1 N N R 40.159 57.242 21.711 -0.101 0.586 -0.055 C4B MNT 11 MNT "O4'" O4* O 0 1 N N N 40.771 56.052 21.279 -1.465 0.483 0.413 "O4'" MNT 12 MNT C3B C3* C 0 1 N N S 40.668 58.270 20.708 0.726 -0.227 0.962 C3B MNT 13 MNT "O3'" O3* O 0 1 N N N 41.018 59.574 21.166 2.005 0.413 1.208 "O3'" MNT 14 MNT C2B C2* C 0 1 N N N 41.403 57.698 19.776 -0.137 -0.221 2.244 C2B MNT 15 MNT C1B C1* C 0 1 N N R 41.693 56.290 20.215 -1.385 0.599 1.850 C1B MNT 16 MNT N9 N9 N 0 1 Y N N 41.289 55.302 19.182 -2.584 0.035 2.477 N9 MNT 17 MNT C8 C8 C 0 1 Y N N 40.070 54.748 18.813 -3.395 -0.924 1.949 C8 MNT 18 MNT N7 N7 N 0 1 Y N N 40.117 53.845 17.752 -4.366 -1.189 2.773 N7 MNT 19 MNT C5 C5 C 0 1 Y N N 41.480 53.847 17.487 -4.240 -0.418 3.880 C5 MNT 20 MNT C6 C6 C 0 1 Y N N 42.172 53.511 16.297 -4.972 -0.272 5.071 C6 MNT 21 MNT N6 N6 N 0 1 N N N 41.945 52.492 15.488 -6.108 -1.028 5.301 N6 MNT 22 MNT N1 N1 N 0 1 Y N N 43.531 53.630 16.376 -4.548 0.608 5.971 N1 MNT 23 MNT C2 C2 C 0 1 Y N N 44.077 54.313 17.454 -3.465 1.334 5.760 C2 MNT 24 MNT N3 N3 N 0 1 Y N N 43.497 54.992 18.447 -2.749 1.231 4.660 N3 MNT 25 MNT C4 C4 C 0 1 Y N N 42.177 54.709 18.378 -3.092 0.372 3.706 C4 MNT 26 MNT "C'" "C'" C 0 1 N N N 40.875 60.741 20.410 3.072 -0.326 1.570 "C'" MNT 27 MNT "O1'" "O1'" O 0 1 N N N 40.685 60.531 19.232 2.963 -1.530 1.691 "O1'" MNT 28 MNT "C1'" "C1'" C 0 1 Y N N 41.757 61.945 20.758 4.369 0.324 1.818 "C1'" MNT 29 MNT "C2'" "C2'" C 0 1 Y N N 41.444 62.962 19.761 5.509 -0.451 2.088 "C2'" MNT 30 MNT "N2'" "N2'" N 0 1 N N N 41.397 62.820 18.406 5.419 -1.836 2.116 "N2'" MNT 31 MNT "CM'" "CM'" C 0 1 N N N 41.217 63.950 17.532 6.631 -2.645 2.266 "CM'" MNT 32 MNT "C3'" "C3'" C 0 1 Y N N 41.494 64.334 20.208 6.727 0.175 2.320 "C3'" MNT 33 MNT "C4'" "C4'" C 0 1 Y N N 41.801 64.725 21.529 6.813 1.551 2.292 "C4'" MNT 34 MNT "C5'" "C5'" C 0 1 Y N N 42.208 63.712 22.466 5.689 2.320 2.032 "C5'" MNT 35 MNT "C6'" "C6'" C 0 1 Y N N 42.216 62.343 22.073 4.473 1.718 1.799 "C6'" MNT 36 MNT HOB2 2HOB H 0 0 N N N 33.955 58.521 20.075 -2.024 0.338 -8.264 HOB2 MNT 37 MNT HOB3 3HOB H 0 0 N N N 34.065 58.056 22.528 0.473 1.107 -6.764 HOB3 MNT 38 MNT HOA2 2HOA H 0 0 N N N 36.841 59.110 21.263 1.151 1.062 -4.286 HOA2 MNT 39 MNT "H5'1" 1H5* H 0 0 N N N 38.112 57.779 22.300 1.064 0.049 -1.786 "H5'1" MNT 40 MNT "H5'2" 2H5* H 0 0 N N N 38.435 56.136 22.505 -0.285 -1.056 -1.436 "H5'2" MNT 41 MNT H4B H4* H 0 1 N N N 40.394 57.639 22.725 0.221 1.628 -0.058 H4B MNT 42 MNT H3B H3* H 0 1 N N N 39.759 58.645 20.181 0.873 -1.247 0.607 H3B MNT 43 MNT "H2'1" 1H2* H 0 0 N N N 40.934 57.747 18.765 -0.418 -1.237 2.520 "H2'1" MNT 44 MNT "H2'2" 2H2* H 0 0 N N N 42.327 58.275 19.539 0.396 0.264 3.061 "H2'2" MNT 45 MNT "H1'" H1* H 0 1 N N N 42.777 56.187 20.451 -1.261 1.642 2.141 "H1'" MNT 46 MNT H8 H8 H 0 1 N N N 39.129 55.007 19.327 -3.252 -1.395 0.987 H8 MNT 47 MNT HN61 1HN6 H 0 0 N N N 42.443 52.250 14.631 -6.605 -0.918 6.127 HN61 MNT 48 MNT HN62 2HN6 H 0 0 N N N 40.961 52.558 15.227 -6.408 -1.668 4.637 HN62 MNT 49 MNT H2 H2 H 0 1 N N N 45.176 54.316 17.537 -3.156 2.038 6.518 H2 MNT 50 MNT "HN2'" "'HN2" H 0 0 N N N 40.670 62.137 18.188 4.555 -2.268 2.036 "HN2'" MNT 51 MNT "HM'1" "1HM'" H 0 0 N N N 41.178 63.833 16.423 6.365 -3.702 2.267 "HM'1" MNT 52 MNT "HM'2" "2HM'" H 0 0 N N N 40.292 64.485 17.851 7.309 -2.442 1.438 "HM'2" MNT 53 MNT "HM'3" "3HM'" H 0 0 N N N 42.011 64.695 17.770 7.121 -2.394 3.207 "HM'3" MNT 54 MNT "H3'" "H3'" H 0 1 N N N 41.282 65.142 19.487 7.608 -0.416 2.523 "H3'" MNT 55 MNT "H4'" "H4'" H 0 1 N N N 41.725 65.786 21.819 7.762 2.033 2.474 "H4'" MNT 56 MNT "H5'" "H5'" H 0 1 N N N 42.515 63.985 23.489 5.768 3.397 2.013 "H5'" MNT 57 MNT "H6'" "H6'" H 0 1 N N N 42.579 61.587 22.790 3.600 2.322 1.598 "H6'" MNT 58 # # 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 MNT PB O1B DOUB N N 1 MNT PB O2B SING N N 2 MNT PB O3B SING N N 3 MNT PB O3A SING N N 4 MNT O2B HOB2 SING N N 5 MNT O3B HOB3 SING N N 6 MNT PA O1A DOUB N N 7 MNT PA O2A SING N N 8 MNT PA O3A SING N N 9 MNT PA "O5'" SING N N 10 MNT O2A HOA2 SING N N 11 MNT "O5'" C5B SING N N 12 MNT C5B C4B SING N N 13 MNT C5B "H5'1" SING N N 14 MNT C5B "H5'2" SING N N 15 MNT C4B "O4'" SING N N 16 MNT C4B C3B SING N N 17 MNT C4B H4B SING N N 18 MNT "O4'" C1B SING N N 19 MNT C3B "O3'" SING N N 20 MNT C3B C2B SING N N 21 MNT C3B H3B SING N N 22 MNT "O3'" "C'" SING N N 23 MNT C2B C1B SING N N 24 MNT C2B "H2'1" SING N N 25 MNT C2B "H2'2" SING N N 26 MNT C1B N9 SING N N 27 MNT C1B "H1'" SING N N 28 MNT N9 C8 SING Y N 29 MNT N9 C4 SING Y N 30 MNT C8 N7 DOUB Y N 31 MNT C8 H8 SING N N 32 MNT N7 C5 SING Y N 33 MNT C5 C6 SING Y N 34 MNT C5 C4 DOUB Y N 35 MNT C6 N6 SING N N 36 MNT C6 N1 DOUB Y N 37 MNT N6 HN61 SING N N 38 MNT N6 HN62 SING N N 39 MNT N1 C2 SING Y N 40 MNT C2 N3 DOUB Y N 41 MNT C2 H2 SING N N 42 MNT N3 C4 SING Y N 43 MNT "C'" "O1'" DOUB N N 44 MNT "C'" "C1'" SING N N 45 MNT "C1'" "C2'" DOUB Y N 46 MNT "C1'" "C6'" SING Y N 47 MNT "C2'" "N2'" SING N N 48 MNT "C2'" "C3'" SING Y N 49 MNT "N2'" "CM'" SING N N 50 MNT "N2'" "HN2'" SING N N 51 MNT "CM'" "HM'1" SING N N 52 MNT "CM'" "HM'2" SING N N 53 MNT "CM'" "HM'3" SING N N 54 MNT "C3'" "C4'" DOUB Y N 55 MNT "C3'" "H3'" SING N N 56 MNT "C4'" "C5'" SING Y N 57 MNT "C4'" "H4'" SING N N 58 MNT "C5'" "C6'" DOUB Y N 59 MNT "C5'" "H5'" SING N N 60 MNT "C6'" "H6'" SING N N 61 # # 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 MNT SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3NC" MNT SMILES_CANONICAL CACTVS 3.341 "CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34" MNT SMILES CACTVS 3.341 "CNc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34" MNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N" MNT SMILES "OpenEye OEToolkits" 1.5.0 "CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N" MNT InChI InChI 1.03 "InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1" MNT InChIKey InChI 1.03 QPKUEBLEGWBRHC-BFHYXJOUSA-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 MNT "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxy-3'-O-{[2-(methylamino)phenyl]carbonyl}adenosine 5'-(trihydrogen diphosphate)" MNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]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 MNT "Create component" 1999-07-08 RCSB MNT "Modify descriptor" 2011-06-04 RCSB MNT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MNT _pdbx_chem_comp_synonyms.name MANT-ADP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##