data_M9E # _chem_comp.id M9E _chem_comp.name "2-(methylamino)-~{N}-[[4-[[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 M9E _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 6T2D _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 M9E O1 O1 O 0 1 N N N -11.926 25.646 -18.358 5.309 -1.570 0.005 O1 M9E 1 M9E C1 C1 C 0 1 N N N -11.545 24.883 -17.474 4.960 -0.408 0.002 C1 M9E 2 M9E N1 N1 N 0 1 N N N -11.207 23.615 -17.709 3.648 -0.099 0.002 N1 M9E 3 M9E C2 C2 C 0 1 N N N -11.176 23.042 -19.060 2.644 -1.166 0.005 C2 M9E 4 M9E C3 C3 C 0 1 Y N N -9.930 22.237 -19.360 1.265 -0.559 0.004 C3 M9E 5 M9E C4 C4 C 0 1 Y N N -8.978 21.950 -18.388 0.632 -0.283 -1.193 C4 M9E 6 M9E C5 C5 C 0 1 Y N N -7.844 21.197 -18.691 -0.633 0.275 -1.194 C5 M9E 7 M9E C6 C6 C 0 1 Y N N -7.619 20.714 -19.977 -1.265 0.557 0.003 C6 M9E 8 M9E C7 C7 C 0 1 N N N -6.383 19.906 -20.325 -2.643 1.166 0.002 C7 M9E 9 M9E N2 N2 N 0 1 N N N -5.929 20.096 -21.755 -3.648 0.100 0.005 N2 M9E 10 M9E C8 C8 C 0 1 N N N -5.015 19.336 -22.383 -4.959 0.409 0.005 C8 M9E 11 M9E C9 C9 C 0 1 N N N -4.247 19.985 -23.516 -5.993 -0.688 0.009 C9 M9E 12 M9E N3 N3 N 0 1 N N N -2.791 19.919 -23.265 -7.337 -0.094 0.008 N3 M9E 13 M9E C10 C10 C 0 1 N N N -2.129 18.800 -23.983 -8.372 -1.136 0.012 C10 M9E 14 M9E O2 O2 O 0 1 N N N -4.774 18.164 -22.093 -5.308 1.571 0.002 O2 M9E 15 M9E C11 C11 C 0 1 Y N N -8.581 21.006 -20.941 -0.632 0.281 1.201 C11 M9E 16 M9E C12 C12 C 0 1 Y N N -9.711 21.755 -20.641 0.631 -0.282 1.201 C12 M9E 17 M9E C13 C13 C 0 1 N N N -11.434 25.363 -16.037 5.992 0.689 0.005 C13 M9E 18 M9E N4 N4 N 0 1 N N N -10.369 26.350 -15.844 7.337 0.097 0.011 N4 M9E 19 M9E C14 C14 C 0 1 N N N -10.862 27.685 -16.155 8.371 1.140 0.014 C14 M9E 20 M9E H1 H1 H 0 1 N N N -10.965 23.031 -16.934 3.368 0.830 -0.000 H1 M9E 21 M9E H2 H2 H 0 1 N N N -11.239 23.866 -19.786 2.769 -1.786 -0.883 H2 M9E 22 M9E H3 H3 H 0 1 N N N -12.049 22.383 -19.176 2.770 -1.781 0.897 H3 M9E 23 M9E H4 H4 H 0 1 N N N -9.119 22.316 -17.382 1.125 -0.503 -2.128 H4 M9E 24 M9E H5 H5 H 0 1 N N N -7.126 20.984 -17.913 -1.128 0.490 -2.129 H5 M9E 25 M9E H6 H6 H 0 1 N N N -6.606 18.840 -20.168 -2.767 1.785 0.891 H6 M9E 26 M9E H7 H7 H 0 1 N N N -5.566 20.212 -19.655 -2.769 1.780 -0.890 H7 M9E 27 M9E H8 H8 H 0 1 N N N -6.341 20.845 -22.274 -3.369 -0.830 0.008 H8 M9E 28 M9E H9 H9 H 0 1 N N N -4.551 21.039 -23.602 -5.868 -1.307 -0.879 H9 M9E 29 M9E H10 H10 H 0 1 N N N -4.476 19.460 -24.455 -5.867 -1.302 0.901 H10 M9E 30 M9E H11 H11 H 0 1 N N N -2.642 19.800 -22.283 -7.455 0.531 -0.775 H11 M9E 31 M9E H13 H13 H 0 1 N N N -1.053 18.804 -23.757 -9.357 -0.669 0.011 H13 M9E 32 M9E H14 H14 H 0 1 N N N -2.568 17.845 -23.658 -8.264 -1.758 -0.877 H14 M9E 33 M9E H15 H15 H 0 1 N N N -2.276 18.921 -25.066 -8.263 -1.754 0.903 H15 M9E 34 M9E H16 H16 H 0 1 N N N -8.444 20.640 -21.948 -1.127 0.497 2.135 H16 M9E 35 M9E H17 H17 H 0 1 N N N -10.431 21.965 -21.418 1.125 -0.498 2.137 H17 M9E 36 M9E H18 H18 H 0 1 N N N -12.392 25.819 -15.745 5.871 1.305 -0.887 H18 M9E 37 M9E H19 H19 H 0 1 N N N -11.229 24.495 -15.392 5.864 1.307 0.893 H19 M9E 38 M9E H20 H20 H 0 1 N N N -9.602 26.132 -16.448 7.458 -0.531 -0.769 H20 M9E 39 M9E H22 H22 H 0 1 N N N -10.055 28.418 -16.007 9.357 0.674 0.018 H22 M9E 40 M9E H23 H23 H 0 1 N N N -11.199 27.717 -17.202 8.266 1.758 -0.877 H23 M9E 41 M9E H24 H24 H 0 1 N N N -11.705 27.928 -15.491 8.259 1.761 0.902 H24 M9E 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 M9E C10 N3 SING N N 1 M9E C9 N3 SING N N 2 M9E C9 C8 SING N N 3 M9E C8 O2 DOUB N N 4 M9E C8 N2 SING N N 5 M9E N2 C7 SING N N 6 M9E C11 C12 DOUB Y N 7 M9E C11 C6 SING Y N 8 M9E C12 C3 SING Y N 9 M9E C7 C6 SING N N 10 M9E C6 C5 DOUB Y N 11 M9E C3 C2 SING N N 12 M9E C3 C4 DOUB Y N 13 M9E C2 N1 SING N N 14 M9E C5 C4 SING Y N 15 M9E O1 C1 DOUB N N 16 M9E N1 C1 SING N N 17 M9E C1 C13 SING N N 18 M9E C14 N4 SING N N 19 M9E C13 N4 SING N N 20 M9E N1 H1 SING N N 21 M9E C2 H2 SING N N 22 M9E C2 H3 SING N N 23 M9E C4 H4 SING N N 24 M9E C5 H5 SING N N 25 M9E C7 H6 SING N N 26 M9E C7 H7 SING N N 27 M9E N2 H8 SING N N 28 M9E C9 H9 SING N N 29 M9E C9 H10 SING N N 30 M9E N3 H11 SING N N 31 M9E C10 H13 SING N N 32 M9E C10 H14 SING N N 33 M9E C10 H15 SING N N 34 M9E C11 H16 SING N N 35 M9E C12 H17 SING N N 36 M9E C13 H18 SING N N 37 M9E C13 H19 SING N N 38 M9E N4 H20 SING N N 39 M9E C14 H22 SING N N 40 M9E C14 H23 SING N N 41 M9E 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 M9E InChI InChI 1.03 "InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-3-5-12(6-4-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)" M9E InChIKey InChI 1.03 RZNHDMVQBYDUNO-UHFFFAOYSA-N M9E SMILES_CANONICAL CACTVS 3.385 "CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1" M9E SMILES CACTVS 3.385 "CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1" M9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCC(=O)NCc1ccc(cc1)CNC(=O)CNC" M9E SMILES "OpenEye OEToolkits" 2.0.7 "CNCC(=O)NCc1ccc(cc1)CNC(=O)CNC" # _pdbx_chem_comp_identifier.comp_id M9E _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}-[[4-[[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 M9E "Create component" 2019-10-08 PDBE M9E "Initial release" 2020-01-29 RCSB ##