data_HMX # _chem_comp.id HMX _chem_comp.name "3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HMA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 311.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMX _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 5ZA7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HMX C1 C1 C 0 1 Y N N -28.079 -16.965 -1.694 0.288 -0.830 -0.356 C1 HMX 1 HMX N1 N1 N 0 1 Y N N -27.689 -16.044 -3.820 0.506 1.492 0.020 N1 HMX 2 HMX C2 C2 C 0 1 Y N N -27.379 -16.081 -2.499 1.076 0.302 -0.116 C2 HMX 3 HMX N2 N2 N 0 1 Y N N -29.015 -17.761 -2.193 -1.020 -0.718 -0.452 N2 HMX 4 HMX C3 C3 C 0 1 Y N N -28.630 -16.856 -4.346 -0.813 1.610 -0.070 C3 HMX 5 HMX C4 C4 C 0 1 Y N N -29.326 -17.706 -3.503 -1.599 0.474 -0.316 C4 HMX 6 HMX C5 C5 C 0 1 N N N -30.376 -18.658 -3.939 -3.067 0.598 -0.418 C5 HMX 7 HMX C6 C6 C 0 1 N N N -26.251 -14.913 -0.577 2.827 -0.766 1.051 C6 HMX 8 HMX C7 C7 C 0 1 N N N -25.909 -13.446 -0.329 4.124 -1.394 0.827 C7 HMX 9 HMX C8 C8 C 0 1 N N N -27.001 -12.511 -0.833 5.261 -0.349 0.780 C8 HMX 10 HMX C9 C9 C 0 1 N N N -27.248 -12.604 -2.337 5.234 0.338 -0.558 C9 HMX 11 HMX C10 C10 C 0 1 N N N -26.044 -13.053 -3.173 4.385 1.626 -0.558 C10 HMX 12 HMX C11 C11 C 0 1 N N N -25.555 -14.483 -2.965 3.069 1.459 0.227 C11 HMX 13 HMX C12 C12 C 0 1 N N N -32.046 -20.136 -3.079 -4.835 -0.703 0.295 C12 HMX 14 HMX O1 O1 O 0 1 N N N -30.520 -18.866 -5.134 -3.589 1.699 -0.393 O1 HMX 15 HMX N5 N3 N 0 1 N N N -31.075 -19.233 -2.942 -3.827 -0.501 -0.538 N5 HMX 16 HMX N7 N4 N 0 1 N N N -32.662 -20.594 -1.989 -5.032 0.144 1.346 N7 HMX 17 HMX N6 N5 N 0 1 N N N -32.403 -20.585 -4.277 -5.678 -1.758 0.102 N6 HMX 18 HMX CL1 CL1 CL 0 0 N N N -27.805 -17.175 0.056 1.038 -2.385 -0.533 CL1 HMX 19 HMX N3 N6 N 0 1 N N N -28.888 -16.761 -5.685 -1.411 2.850 0.072 N3 HMX 20 HMX N4 N7 N 0 1 N N N -26.405 -15.189 -2.013 2.452 0.179 -0.022 N4 HMX 21 HMX H1 H1 H 0 1 N N N -27.193 -15.153 -0.063 2.066 -1.544 1.115 H1 HMX 22 HMX H2 H2 H 0 1 N N N -25.443 -15.542 -0.176 2.856 -0.226 1.997 H2 HMX 23 HMX H3 H3 H 0 1 N N N -24.970 -13.208 -0.849 4.322 -2.099 1.634 H3 HMX 24 HMX H4 H4 H 0 1 N N N -25.779 -13.290 0.752 4.099 -1.934 -0.119 H4 HMX 25 HMX H5 H5 H 0 1 N N N -26.711 -11.478 -0.593 5.114 0.386 1.571 H5 HMX 26 HMX H6 H6 H 0 1 N N N -27.937 -12.759 -0.312 6.221 -0.847 0.918 H6 HMX 27 HMX H7 H7 H 0 1 N N N -27.557 -11.610 -2.693 6.256 0.592 -0.842 H7 HMX 28 HMX H8 H8 H 0 1 N N N -28.064 -13.323 -2.503 4.825 -0.350 -1.298 H8 HMX 29 HMX H9 H9 H 0 1 N N N -25.207 -12.378 -2.940 4.964 2.432 -0.108 H9 HMX 30 HMX H10 H10 H 0 1 N N N -26.317 -12.946 -4.233 4.150 1.895 -1.588 H10 HMX 31 HMX H11 H11 H 0 1 N N N -25.574 -15.014 -3.928 3.278 1.550 1.292 H11 HMX 32 HMX H12 H12 H 0 1 N N N -24.525 -14.459 -2.580 2.378 2.249 -0.067 H12 HMX 33 HMX H14 H14 H 0 1 N N N -32.394 -20.260 -1.085 -4.476 0.933 1.444 H14 HMX 34 HMX H15 H15 H 0 1 N N N -33.392 -21.272 -2.075 -5.727 -0.043 1.996 H15 HMX 35 HMX H16 H16 H 0 1 N N N -33.132 -21.265 -4.359 -5.539 -2.360 -0.645 H16 HMX 36 HMX H17 H17 H 0 1 N N N -28.301 -16.060 -6.089 -0.875 3.621 0.317 H17 HMX 37 HMX H18 H18 H 0 1 N N N -28.705 -17.641 -6.123 -2.365 2.948 -0.073 H18 HMX 38 HMX H13 H13 H 0 1 N N N -31.943 -20.243 -5.097 -6.417 -1.906 0.713 H13 HMX 39 # # 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 HMX N3 C3 SING N N 1 HMX O1 C5 DOUB N N 2 HMX C3 N1 DOUB Y N 3 HMX C3 C4 SING Y N 4 HMX N6 C12 SING N N 5 HMX C5 C4 SING N N 6 HMX C5 N5 SING N N 7 HMX N1 C2 SING Y N 8 HMX C4 N2 DOUB Y N 9 HMX C10 C11 SING N N 10 HMX C10 C9 SING N N 11 HMX C12 N5 DOUB N N 12 HMX C12 N7 SING N N 13 HMX C11 N4 SING N N 14 HMX C2 N4 SING N N 15 HMX C2 C1 DOUB Y N 16 HMX C9 C8 SING N N 17 HMX N2 C1 SING Y N 18 HMX N4 C6 SING N N 19 HMX C1 CL1 SING N N 20 HMX C8 C7 SING N N 21 HMX C6 C7 SING N N 22 HMX C6 H1 SING N N 23 HMX C6 H2 SING N N 24 HMX C7 H3 SING N N 25 HMX C7 H4 SING N N 26 HMX C8 H5 SING N N 27 HMX C8 H6 SING N N 28 HMX C9 H7 SING N N 29 HMX C9 H8 SING N N 30 HMX C10 H9 SING N N 31 HMX C10 H10 SING N N 32 HMX C11 H11 SING N N 33 HMX C11 H12 SING N N 34 HMX N7 H14 SING N N 35 HMX N7 H15 SING N N 36 HMX N6 H16 SING N N 37 HMX N3 H17 SING N N 38 HMX N3 H18 SING N N 39 HMX N6 H13 SING N N 40 # # 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 HMX InChI InChI 1.03 "InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)" HMX InChIKey InChI 1.03 RQQJJXVETXFINY-UHFFFAOYSA-N HMX SMILES_CANONICAL CACTVS 3.385 "NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2" HMX SMILES CACTVS 3.385 "NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2" HMX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl" HMX SMILES "OpenEye OEToolkits" 2.0.6 "C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl" # _pdbx_chem_comp_identifier.comp_id HMX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-azanyl-5-(azepan-1-yl)-~{N}-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMX "Create component" 2018-02-15 PDBJ HMX "Initial release" 2018-12-19 RCSB HMX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HMX _pdbx_chem_comp_synonyms.name HMA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##