data_8M5 # _chem_comp.id 8M5 _chem_comp.name 1-methyl-N-phenyl-indole-3-carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2013-05-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 250.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8M5 _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 4BNZ _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 8M5 C1 C1 C 0 1 Y N N -23.651 23.736 -32.605 -4.609 1.508 -0.103 C1 8M5 1 8M5 C2 C2 C 0 1 Y N N -24.829 24.428 -32.857 -4.416 0.149 0.021 C2 8M5 2 8M5 C3 C3 C 0 1 Y N N -25.814 23.788 -33.461 -3.126 -0.370 0.040 C3 8M5 3 8M5 C4 C4 C 0 1 Y N N -25.735 22.496 -33.855 -2.031 0.503 -0.069 C4 8M5 4 8M5 C5 C5 C 0 1 Y N N -24.623 21.813 -33.645 -2.241 1.874 -0.193 C5 8M5 5 8M5 C6 C6 C 0 1 Y N N -23.541 22.401 -32.996 -3.527 2.369 -0.210 C6 8M5 6 8M5 C15 C15 C 0 1 Y N N -27.679 23.258 -34.401 -1.271 -1.633 0.116 C15 8M5 7 8M5 C18 C18 C 0 1 N N N -27.529 25.606 -33.576 -3.442 -2.859 0.284 C18 8M5 8 8M5 N19 N19 N 0 1 Y N N -27.002 24.233 -33.792 -2.625 -1.650 0.149 N19 8M5 9 8M5 C24 C24 C 0 1 Y N N -28.613 18.491 -35.796 3.226 0.813 0.651 C24 8M5 10 8M5 C25 C25 C 0 1 Y N N -29.203 17.401 -36.400 4.540 1.236 0.688 C25 8M5 11 8M5 C26 C26 C 0 1 Y N N -30.390 17.581 -37.074 5.529 0.479 0.088 C26 8M5 12 8M5 C27 C27 C 0 1 Y N N -30.938 18.846 -37.162 5.206 -0.704 -0.552 C27 8M5 13 8M5 C28 C28 C 0 1 Y N N -30.321 19.910 -36.550 3.893 -1.133 -0.592 C28 8M5 14 8M5 C29 C29 C 0 1 Y N N -29.129 19.757 -35.890 2.898 -0.374 0.009 C29 8M5 15 8M5 C33 C33 C 0 1 N N N -27.257 20.975 -34.957 0.568 0.097 -0.092 C33 8M5 16 8M5 N35 N35 N 0 1 N N N -28.582 20.856 -35.338 1.568 -0.805 -0.030 N35 8M5 17 8M5 O37 O37 O 0 1 N N N -26.420 20.084 -35.088 0.824 1.281 -0.210 O37 8M5 18 8M5 CAE CAE C 0 1 Y N N -26.900 22.169 -34.420 -0.829 -0.349 -0.016 CAE 8M5 19 8M5 H1 H1 H 0 1 N N N -22.826 24.228 -32.110 -5.613 1.906 -0.122 H1 8M5 20 8M5 H2 H2 H 0 1 N N N -24.937 25.463 -32.567 -5.266 -0.512 0.104 H2 8M5 21 8M5 H6 H6 H 0 1 N N N -22.640 21.839 -32.800 -3.693 3.431 -0.307 H6 8M5 22 8M5 H5 H5 H 0 1 N N N -24.553 20.789 -33.980 -1.400 2.546 -0.276 H5 8M5 23 8M5 H15 H15 H 0 1 N N N -28.677 23.334 -34.806 -0.636 -2.504 0.183 H15 8M5 24 8M5 H181 H181 H 0 0 N N N -28.557 25.670 -33.962 -3.669 -3.256 -0.706 H181 8M5 25 8M5 H182 H182 H 0 0 N N N -27.526 25.835 -32.500 -2.894 -3.606 0.858 H182 8M5 26 8M5 H183 H183 H 0 0 N N N -26.893 26.330 -34.106 -4.371 -2.614 0.799 H183 8M5 27 8M5 H24 H24 H 0 1 N N N -27.708 18.341 -35.226 2.454 1.403 1.124 H24 8M5 28 8M5 H25 H25 H 0 1 N N N -28.743 16.425 -36.346 4.795 2.159 1.187 H25 8M5 29 8M5 H26 H26 H 0 1 N N N -30.889 16.739 -37.531 6.556 0.811 0.119 H26 8M5 30 8M5 H27 H27 H 0 1 N N N -31.854 18.999 -37.713 5.980 -1.293 -1.020 H27 8M5 31 8M5 H28 H28 H 0 1 N N N -30.784 20.885 -36.590 3.641 -2.056 -1.092 H28 8M5 32 8M5 H35 H35 H 0 1 N N N -29.178 21.646 -35.192 1.365 -1.754 -0.013 H35 8M5 33 # 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 8M5 C1 C2 SING Y N 1 8M5 C1 C6 DOUB Y N 2 8M5 C2 C3 DOUB Y N 3 8M5 C3 C4 SING Y N 4 8M5 C3 N19 SING Y N 5 8M5 C4 C5 DOUB Y N 6 8M5 C4 CAE SING Y N 7 8M5 C5 C6 SING Y N 8 8M5 C15 N19 SING Y N 9 8M5 C15 CAE DOUB Y N 10 8M5 C18 N19 SING N N 11 8M5 C24 C25 SING Y N 12 8M5 C24 C29 DOUB Y N 13 8M5 C25 C26 DOUB Y N 14 8M5 C26 C27 SING Y N 15 8M5 C27 C28 DOUB Y N 16 8M5 C28 C29 SING Y N 17 8M5 C29 N35 SING N N 18 8M5 C33 N35 SING N N 19 8M5 C33 O37 DOUB N N 20 8M5 C33 CAE SING N N 21 8M5 C1 H1 SING N N 22 8M5 C2 H2 SING N N 23 8M5 C6 H6 SING N N 24 8M5 C5 H5 SING N N 25 8M5 C15 H15 SING N N 26 8M5 C18 H181 SING N N 27 8M5 C18 H182 SING N N 28 8M5 C18 H183 SING N N 29 8M5 C24 H24 SING N N 30 8M5 C25 H25 SING N N 31 8M5 C26 H26 SING N N 32 8M5 C27 H27 SING N N 33 8M5 C28 H28 SING N N 34 8M5 N35 H35 SING N N 35 # 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 8M5 SMILES ACDLabs 12.01 "O=C(c2c1ccccc1n(c2)C)Nc3ccccc3" 8M5 InChI InChI 1.03 "InChI=1S/C16H14N2O/c1-18-11-14(13-9-5-6-10-15(13)18)16(19)17-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)" 8M5 InChIKey InChI 1.03 OEZFAXRACDZTJB-UHFFFAOYSA-N 8M5 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C(=O)Nc2ccccc2)c3ccccc13" 8M5 SMILES CACTVS 3.385 "Cn1cc(C(=O)Nc2ccccc2)c3ccccc13" 8M5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3" 8M5 SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8M5 "SYSTEMATIC NAME" ACDLabs 12.01 1-methyl-N-phenyl-1H-indole-3-carboxamide 8M5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-methyl-N-phenyl-indole-3-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 8M5 "Create component" 2013-05-17 EBI 8M5 "Initial release" 2013-09-18 RCSB 8M5 "Modify descriptor" 2014-09-05 RCSB #