data_RME # _chem_comp.id RME _chem_comp.name "N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-20 _chem_comp.pdbx_modified_date 2021-02-16 _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 358.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RME _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 7NJD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 RME CAA C1 C 0 1 Y N N 16.829 64.189 46.816 -0.760 -4.790 -0.004 CAA RME 1 RME CAB C2 C 0 1 Y N N 16.626 64.412 48.158 0.463 -4.133 -0.020 CAB RME 2 RME CAC C3 C 0 1 Y N N 16.978 65.632 48.683 0.490 -2.754 -0.073 CAC RME 3 RME CAE C4 C 0 1 Y N N 17.728 66.412 46.557 -1.815 -2.645 -0.093 CAE RME 4 RME CAF C5 C 0 1 Y N N 17.375 65.179 46.013 -1.916 -4.031 -0.040 CAF RME 5 RME CAH C6 C 0 1 Y N N 18.498 67.665 44.668 -2.880 -0.483 -0.062 CAH RME 6 RME CAJ C7 C 0 1 Y N N 18.320 67.137 42.423 -1.561 1.415 -0.019 CAJ RME 7 RME CAK C8 C 0 1 Y N N 19.103 68.213 42.034 -2.681 2.234 0.070 CAK RME 8 RME CAL C9 C 0 1 Y N N 19.599 69.041 43.020 -3.941 1.658 0.088 CAL RME 9 RME CAM C10 C 0 1 Y N N 19.289 68.756 44.336 -4.040 0.278 0.021 CAM RME 10 RME CAO C11 C 0 1 N N N 16.706 65.499 41.822 0.890 1.131 -0.185 CAO RME 11 RME CAP C12 C 0 1 N N N 16.207 64.747 40.609 2.148 2.001 -0.183 CAP RME 12 RME CAR C13 C 0 1 N N N 15.937 64.973 38.262 4.540 1.953 -0.565 CAR RME 13 RME CAS C14 C 0 1 N N N 15.671 65.934 37.124 5.739 1.022 -0.766 CAS RME 14 RME CAU C15 C 0 1 N N N 14.566 67.418 38.662 4.719 -0.627 0.639 CAU RME 15 RME CAV C16 C 0 1 N N N 14.725 66.417 39.784 3.509 0.287 0.855 CAV RME 16 RME CAW C17 C 0 1 N N N 16.475 62.965 46.280 -0.826 -6.294 0.047 CAW RME 17 RME NAD N1 N 0 1 Y N N 17.523 66.601 47.859 -0.629 -2.056 -0.106 NAD RME 18 RME NAG N2 N 0 1 N N N 18.264 67.488 45.964 -2.970 -1.870 -0.130 NAG RME 19 RME NAI N3 N 0 1 Y N N 18.037 66.892 43.696 -1.690 0.098 -0.082 NAI RME 20 RME NAN N4 N 0 1 N N N 17.843 66.352 41.496 -0.293 1.984 -0.044 NAN RME 21 RME NAQ N5 N 0 1 N N N 15.963 65.687 39.536 3.335 1.146 -0.326 NAQ RME 22 RME NAX N6 N 1 1 N N N 19.352 68.412 40.739 -2.529 3.704 0.141 NAX RME 23 RME OAT O1 O 0 1 N N N 14.502 66.707 37.421 5.874 0.174 0.377 OAT RME 24 RME OAY O2 O 0 1 N N N 20.071 69.376 40.386 -1.612 4.192 0.777 OAY RME 25 RME OAZ O3 O -1 1 N N N 18.895 67.677 39.920 -3.320 4.427 -0.438 OAZ RME 26 RME HAB H1 H 0 1 N N N 16.199 63.644 48.786 1.385 -4.696 0.008 HAB RME 27 RME HAC H2 H 0 1 N N N 16.830 65.834 49.734 1.440 -2.239 -0.086 HAC RME 28 RME HAF H3 H 0 1 N N N 17.527 64.993 44.960 -2.885 -4.509 -0.030 HAF RME 29 RME HAL H4 H 0 1 N N N 20.215 69.892 42.769 -4.826 2.272 0.157 HAL RME 30 RME HAM H5 H 0 1 N N N 19.669 69.394 45.120 -5.008 -0.201 0.032 HAM RME 31 RME HAP H6 H 0 1 N N N 15.891 66.125 42.214 0.830 0.581 -1.124 HAP RME 32 RME HAO H7 H 0 1 N N N 17.013 64.774 42.590 0.933 0.428 0.646 HAO RME 33 RME HAR H8 H 0 1 N N N 15.273 64.223 40.859 2.106 2.704 -1.015 HAR RME 34 RME HAQ H9 H 0 1 N N N 16.964 64.015 40.292 2.208 2.552 0.755 HAQ RME 35 RME HAT H10 H 0 1 N N N 15.142 64.213 38.288 4.721 2.600 0.293 HAT RME 36 RME HAS H11 H 0 1 N N N 16.908 64.482 38.102 4.398 2.563 -1.458 HAS RME 37 RME HAV H12 H 0 1 N N N 15.511 65.368 36.195 5.581 0.412 -1.656 HAV RME 38 RME HAU H13 H 0 1 N N N 16.534 66.605 37.000 6.644 1.616 -0.888 HAU RME 39 RME HAW H14 H 0 1 N N N 15.426 68.104 38.652 4.886 -1.226 1.535 HAW RME 40 RME HAX H15 H 0 1 N N N 13.640 67.994 38.807 4.531 -1.286 -0.209 HAX RME 41 RME HAY H16 H 0 1 N N N 14.782 66.939 40.750 2.615 -0.320 0.998 HAY RME 42 RME HAZ H17 H 0 1 N N N 13.873 65.722 39.793 3.674 0.907 1.736 HAZ RME 43 RME HA1 H18 H 0 1 N N N 17.331 62.277 46.340 -0.847 -6.622 1.086 HA1 RME 44 RME HA2 H19 H 0 1 N N N 15.629 62.548 46.846 -1.729 -6.635 -0.460 HA2 RME 45 RME HA0 H20 H 0 1 N N N 16.183 63.096 45.228 0.049 -6.714 -0.449 HA0 RME 46 RME HAG H21 H 0 1 N N N 18.517 68.245 46.567 -3.838 -2.297 -0.204 HAG RME 47 RME HAN H22 H 0 1 N N N 18.588 65.752 41.206 -0.191 2.945 0.033 HAN RME 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 RME CAS OAT SING N N 1 RME CAS CAR SING N N 2 RME OAT CAU SING N N 3 RME CAR NAQ SING N N 4 RME CAU CAV SING N N 5 RME NAQ CAV SING N N 6 RME NAQ CAP SING N N 7 RME OAZ NAX SING N N 8 RME OAY NAX DOUB N N 9 RME CAP CAO SING N N 10 RME NAX CAK SING N N 11 RME NAN CAO SING N N 12 RME NAN CAJ SING N N 13 RME CAK CAJ DOUB Y N 14 RME CAK CAL SING Y N 15 RME CAJ NAI SING Y N 16 RME CAL CAM DOUB Y N 17 RME NAI CAH DOUB Y N 18 RME CAM CAH SING Y N 19 RME CAH NAG SING N N 20 RME NAG CAE SING N N 21 RME CAF CAE DOUB Y N 22 RME CAF CAA SING Y N 23 RME CAW CAA SING N N 24 RME CAE NAD SING Y N 25 RME CAA CAB DOUB Y N 26 RME NAD CAC DOUB Y N 27 RME CAB CAC SING Y N 28 RME CAB HAB SING N N 29 RME CAC HAC SING N N 30 RME CAF HAF SING N N 31 RME CAL HAL SING N N 32 RME CAM HAM SING N N 33 RME CAO HAP SING N N 34 RME CAO HAO SING N N 35 RME CAP HAR SING N N 36 RME CAP HAQ SING N N 37 RME CAR HAT SING N N 38 RME CAR HAS SING N N 39 RME CAS HAV SING N N 40 RME CAS HAU SING N N 41 RME CAU HAW SING N N 42 RME CAU HAX SING N N 43 RME CAV HAY SING N N 44 RME CAV HAZ SING N N 45 RME CAW HA1 SING N N 46 RME CAW HA2 SING N N 47 RME CAW HA0 SING N N 48 RME NAG HAG SING N N 49 RME NAN HAN 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 RME InChI InChI 1.03 "InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)" RME InChIKey InChI 1.03 OAEWOLLUOVFYIT-UHFFFAOYSA-N RME SMILES_CANONICAL CACTVS 3.385 "Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1" RME SMILES CACTVS 3.385 "Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1" RME SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]" RME SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id RME _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RME _pdbx_chem_comp_synonyms.name "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # _pdbx_chem_comp_audit.comp_id RME _pdbx_chem_comp_audit.action_type "Create component" _pdbx_chem_comp_audit.date 2011-07-20 _pdbx_chem_comp_audit.processing_site RCSB ##