data_M78 # _chem_comp.id M78 _chem_comp.name "~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 202.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M78 _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 6T12 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 M78 C10 C1 C 0 1 Y N N 24.806 -24.996 26.543 0.265 0.759 0.003 C10 M78 1 M78 C01 C2 C 0 1 N N N 25.695 -28.212 26.573 -2.676 2.335 -0.002 C01 M78 2 M78 C02 C3 C 0 1 Y N N 24.315 -27.561 26.581 -2.364 0.860 -0.000 C02 M78 3 M78 C03 C4 C 0 1 Y N N 23.088 -28.215 26.603 -3.254 -0.145 -0.001 C03 M78 4 M78 C04 C5 C 0 1 N N N 22.869 -29.722 26.620 -4.751 0.026 -0.003 C04 M78 5 M78 C06 C6 C 0 1 Y N N 22.640 -26.061 26.581 -1.241 -1.143 0.003 C06 M78 6 M78 C07 C7 C 0 1 Y N N 22.019 -24.785 26.576 -0.146 -2.005 0.005 C07 M78 7 M78 C08 C8 C 0 1 Y N N 22.799 -23.641 26.551 1.122 -1.504 -0.005 C08 M78 8 M78 C09 C9 C 0 1 Y N N 24.008 -26.168 26.567 -1.031 0.250 0.002 C09 M78 9 M78 C11 C10 C 0 1 Y N N 24.194 -23.744 26.537 1.344 -0.120 -0.001 C11 M78 10 M78 C12 C11 C 0 1 N N N 25.027 -22.462 26.507 2.724 0.406 0.000 C12 M78 11 M78 C14 C12 C 0 1 N N N 25.104 -19.950 26.292 5.138 0.077 -0.002 C14 M78 12 M78 N05 N1 N 0 1 Y N N 22.126 -27.314 26.600 -2.600 -1.347 0.001 N05 M78 13 M78 N13 N2 N 0 1 N N N 24.349 -21.192 26.331 3.769 -0.445 -0.003 N13 M78 14 M78 O15 O1 O 0 1 N N N 26.209 -22.504 26.613 2.917 1.606 0.004 O15 M78 15 M78 H1 H1 H 0 1 N N N 25.883 -25.073 26.529 0.431 1.826 0.003 H1 M78 16 M78 H2 H2 H 0 1 N N N 26.039 -28.356 27.608 -2.752 2.691 1.025 H2 M78 17 M78 H3 H3 H 0 1 N N N 25.637 -29.187 26.067 -1.880 2.874 -0.516 H3 M78 18 M78 H4 H4 H 0 1 N N N 26.404 -27.563 26.038 -3.621 2.505 -0.517 H4 M78 19 M78 H5 H5 H 0 1 N N N 22.826 -30.075 27.661 -5.111 0.066 -1.031 H5 M78 20 M78 H6 H6 H 0 1 N N N 21.923 -29.961 26.113 -5.213 -0.817 0.511 H6 M78 21 M78 H7 H7 H 0 1 N N N 23.700 -30.219 26.098 -5.012 0.952 0.510 H7 M78 22 M78 H8 H8 H 0 1 N N N 20.942 -24.706 26.592 -0.303 -3.074 0.006 H8 M78 23 M78 H9 H9 H 0 1 N N N 22.330 -22.668 26.542 1.964 -2.181 -0.004 H9 M78 24 M78 H10 H10 H 0 1 N N N 24.414 -19.105 26.152 5.843 -0.754 -0.006 H10 M78 25 M78 H11 H11 H 0 1 N N N 25.651 -19.824 27.238 5.294 0.689 -0.890 H11 M78 26 M78 H12 H12 H 0 1 N N N 25.819 -19.982 25.456 5.295 0.683 0.890 H12 M78 27 M78 H13 H13 H 0 1 N N N 21.149 -27.527 26.610 -3.032 -2.215 0.002 H13 M78 28 M78 H14 H14 H 0 1 N N N 23.354 -21.170 26.236 3.615 -1.403 -0.006 H14 M78 29 # # 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 M78 C14 N13 SING N N 1 M78 N13 C12 SING N N 2 M78 C12 C11 SING N N 3 M78 C12 O15 DOUB N N 4 M78 C11 C10 DOUB Y N 5 M78 C11 C08 SING Y N 6 M78 C10 C09 SING Y N 7 M78 C08 C07 DOUB Y N 8 M78 C09 C06 DOUB Y N 9 M78 C09 C02 SING Y N 10 M78 C01 C02 SING N N 11 M78 C07 C06 SING Y N 12 M78 C06 N05 SING Y N 13 M78 C02 C03 DOUB Y N 14 M78 N05 C03 SING Y N 15 M78 C03 C04 SING N N 16 M78 C10 H1 SING N N 17 M78 C01 H2 SING N N 18 M78 C01 H3 SING N N 19 M78 C01 H4 SING N N 20 M78 C04 H5 SING N N 21 M78 C04 H6 SING N N 22 M78 C04 H7 SING N N 23 M78 C07 H8 SING N N 24 M78 C08 H9 SING N N 25 M78 C14 H10 SING N N 26 M78 C14 H11 SING N N 27 M78 C14 H12 SING N N 28 M78 N05 H13 SING N N 29 M78 N13 H14 SING N N 30 # # 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 M78 InChI InChI 1.03 "InChI=1S/C12H14N2O/c1-7-8(2)14-11-5-4-9(6-10(7)11)12(15)13-3/h4-6,14H,1-3H3,(H,13,15)" M78 InChIKey InChI 1.03 UKUPFXPDMYJYSN-UHFFFAOYSA-N M78 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccc2[nH]c(C)c(C)c2c1" M78 SMILES CACTVS 3.385 "CNC(=O)c1ccc2[nH]c(C)c(C)c2c1" M78 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c2c1cc(cc2)C(=O)NC)C" M78 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c2c1cc(cc2)C(=O)NC)C" # _pdbx_chem_comp_identifier.comp_id M78 _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},2,3-trimethyl-1~{H}-indole-5-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 M78 "Create component" 2019-10-03 EBI M78 "Initial release" 2020-03-04 RCSB ##