data_M9H # _chem_comp.id M9H _chem_comp.name "2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-08 _chem_comp.pdbx_modified_date 2020-01-24 _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 278.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9H _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 6T2F _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 M9H O1 O1 O 0 1 N N N -25.240 2.245 1.378 -4.560 0.886 1.541 O1 M9H 1 M9H C1 C1 C 0 1 N N N -25.461 3.305 0.782 -4.370 0.497 0.408 C1 M9H 2 M9H N1 N1 N 0 1 N N N -24.600 3.790 -0.123 -3.235 -0.164 0.104 N1 M9H 3 M9H C2 C2 C 0 1 N N N -23.422 3.053 -0.554 -2.229 -0.407 1.141 C2 M9H 4 M9H C3 C3 C 0 1 Y N N -22.882 3.510 -1.885 -1.066 -1.159 0.546 C3 M9H 5 M9H C4 C4 C 0 1 Y N N -21.561 3.924 -2.015 -0.002 -0.466 0.001 C4 M9H 6 M9H C5 C5 C 0 1 Y N N -21.041 4.343 -3.234 1.065 -1.155 -0.545 C5 M9H 7 M9H C6 C6 C 0 1 N N N -19.592 4.755 -3.351 2.226 -0.400 -1.139 C6 M9H 8 M9H N2 N2 N 0 1 N N N -19.361 5.868 -4.280 3.231 -0.155 -0.102 N2 M9H 9 M9H C7 C7 C 0 1 N N N -19.304 7.143 -3.886 4.364 0.509 -0.406 C7 M9H 10 M9H C8 C8 C 0 1 N N N -18.476 7.450 -2.651 5.398 0.761 0.660 C8 M9H 11 M9H N3 N3 N 0 1 N N N -17.044 7.487 -2.966 6.530 1.497 0.081 N3 M9H 12 M9H C9 C9 C 0 1 N N N -16.416 6.229 -2.522 7.561 1.762 1.094 C9 M9H 13 M9H O2 O2 O 0 1 N N N -19.896 8.052 -4.468 4.551 0.904 -1.538 O2 M9H 14 M9H C10 C10 C 0 1 Y N N -21.878 4.335 -4.348 1.067 -2.538 -0.545 C10 M9H 15 M9H C11 C11 C 0 1 Y N N -23.198 3.929 -4.235 0.002 -3.231 0.001 C11 M9H 16 M9H C12 C12 C 0 1 Y N N -23.695 3.513 -3.011 -1.062 -2.541 0.551 C12 M9H 17 M9H C13 C13 C 0 1 N N N -26.744 4.087 1.060 -5.405 0.747 -0.659 C13 M9H 18 M9H N4 N4 N 0 1 N N N -26.918 5.443 0.502 -6.541 1.474 -0.078 N4 M9H 19 M9H C14 C14 C 0 1 N N N -28.003 5.556 -0.478 -7.572 1.736 -1.091 C14 M9H 20 M9H H1 H1 H 0 1 N N N -24.774 4.693 -0.517 -3.085 -0.478 -0.801 H1 M9H 21 M9H H2 H2 H 0 1 N N N -23.687 1.988 -0.632 -1.880 0.546 1.539 H2 M9H 22 M9H H3 H3 H 0 1 N N N -22.635 3.180 0.204 -2.671 -0.997 1.944 H3 M9H 23 M9H H4 H4 H 0 1 N N N -20.921 3.920 -1.145 -0.003 0.614 0.002 H4 M9H 24 M9H H5 H5 H 0 1 N N N -19.013 3.887 -3.700 2.668 -0.988 -1.943 H5 M9H 25 M9H H6 H6 H 0 1 N N N -19.237 5.057 -2.355 1.874 0.552 -1.537 H6 M9H 26 M9H H7 H7 H 0 1 N N N -19.241 5.662 -5.251 3.082 -0.471 0.803 H7 M9H 27 M9H H8 H8 H 0 1 N N N -18.780 8.428 -2.250 4.956 1.349 1.464 H8 M9H 28 M9H H9 H9 H 0 1 N N N -18.657 6.671 -1.896 5.750 -0.191 1.058 H9 M9H 29 M9H H10 H10 H 0 1 N N N -16.921 7.592 -3.953 6.917 1.002 -0.708 H10 M9H 30 M9H H12 H12 H 0 1 N N N -15.342 6.252 -2.756 7.927 0.816 1.494 H12 M9H 31 M9H H13 H13 H 0 1 N N N -16.552 6.115 -1.436 8.386 2.308 0.638 H13 M9H 32 M9H H14 H14 H 0 1 N N N -16.886 5.381 -3.042 7.133 2.357 1.901 H14 M9H 33 M9H H15 H15 H 0 1 N N N -21.495 4.648 -5.308 1.898 -3.076 -0.975 H15 M9H 34 M9H H16 H16 H 0 1 N N N -23.841 3.937 -5.103 0.004 -4.311 0.001 H16 M9H 35 M9H H17 H17 H 0 1 N N N -24.722 3.189 -2.932 -1.894 -3.082 0.977 H17 M9H 36 M9H H18 H18 H 0 1 N N N -26.829 4.180 2.153 -4.964 1.341 -1.460 H18 M9H 37 M9H H19 H19 H 0 1 N N N -27.576 3.477 0.678 -5.750 -0.205 -1.061 H19 M9H 38 M9H H20 H20 H 0 1 N N N -26.064 5.710 0.056 -6.237 2.332 0.359 H20 M9H 39 M9H H22 H22 H 0 1 N N N -28.063 6.593 -0.841 -7.932 0.791 -1.496 H22 M9H 40 M9H H23 H23 H 0 1 N N N -27.804 4.882 -1.324 -8.402 2.276 -0.634 H23 M9H 41 M9H H24 H24 H 0 1 N N N -28.956 5.278 -0.004 -7.147 2.337 -1.895 H24 M9H 42 # # 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 M9H O2 C7 DOUB N N 1 M9H C10 C11 DOUB Y N 2 M9H C10 C5 SING Y N 3 M9H N2 C7 SING N N 4 M9H N2 C6 SING N N 5 M9H C11 C12 SING Y N 6 M9H C7 C8 SING N N 7 M9H C6 C5 SING N N 8 M9H C5 C4 DOUB Y N 9 M9H C12 C3 DOUB Y N 10 M9H N3 C8 SING N N 11 M9H N3 C9 SING N N 12 M9H C4 C3 SING Y N 13 M9H C3 C2 SING N N 14 M9H C2 N1 SING N N 15 M9H C14 N4 SING N N 16 M9H N1 C1 SING N N 17 M9H N4 C13 SING N N 18 M9H C1 C13 SING N N 19 M9H C1 O1 DOUB N N 20 M9H N1 H1 SING N N 21 M9H C2 H2 SING N N 22 M9H C2 H3 SING N N 23 M9H C4 H4 SING N N 24 M9H C6 H5 SING N N 25 M9H C6 H6 SING N N 26 M9H N2 H7 SING N N 27 M9H C8 H8 SING N N 28 M9H C8 H9 SING N N 29 M9H N3 H10 SING N N 30 M9H C9 H12 SING N N 31 M9H C9 H13 SING N N 32 M9H C9 H14 SING N N 33 M9H C10 H15 SING N N 34 M9H C11 H16 SING N N 35 M9H C12 H17 SING N N 36 M9H C13 H18 SING N N 37 M9H C13 H19 SING N N 38 M9H N4 H20 SING N N 39 M9H C14 H22 SING N N 40 M9H C14 H23 SING N N 41 M9H C14 H24 SING N N 42 # # 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 M9H InChI InChI 1.03 "InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)" M9H InChIKey InChI 1.03 CUFJKZFCOYUISD-UHFFFAOYSA-N M9H SMILES_CANONICAL CACTVS 3.385 "CNCC(=O)NCc1cccc(CNC(=O)CNC)c1" M9H SMILES CACTVS 3.385 "CNCC(=O)NCc1cccc(CNC(=O)CNC)c1" M9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCC(=O)NCc1cccc(c1)CNC(=O)CNC" M9H SMILES "OpenEye OEToolkits" 2.0.7 "CNCC(=O)NCc1cccc(c1)CNC(=O)CNC" # _pdbx_chem_comp_identifier.comp_id M9H _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 "2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M9H "Create component" 2019-10-08 PDBE M9H "Initial release" 2020-01-29 RCSB ##