data_QPR # _chem_comp.id QPR _chem_comp.name "1-(1-methylindol-3-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-04-14 _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 173.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QPR _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 5MQK _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 QPR CAA C1 C 0 1 N N N 16.394 -5.755 -1.453 3.616 0.360 -0.001 CAA QPR 1 QPR CAB C2 C 0 1 N N N 19.704 -1.753 -2.510 -1.130 3.030 0.001 CAB QPR 2 QPR CAD C3 C 0 1 Y N N 18.596 -4.326 -6.805 -1.978 -2.151 0.001 CAD QPR 3 QPR CAE C4 C 0 1 Y N N 19.438 -3.237 -6.645 -2.921 -1.134 -0.001 CAE QPR 4 QPR CAF C5 C 0 1 Y N N 17.928 -4.848 -5.700 -0.633 -1.851 0.001 CAF QPR 5 QPR CAG C6 C 0 1 Y N N 19.580 -2.710 -5.367 -2.530 0.187 -0.001 CAG QPR 6 QPR CAH C7 C 0 1 Y N N 18.089 -3.719 -2.391 0.836 1.502 0.001 CAH QPR 7 QPR CAI C8 C 0 1 N N N 16.723 -5.582 -2.945 2.364 -0.478 -0.000 CAI QPR 8 QPR CAJ C9 C 0 1 Y N N 17.585 -4.590 -3.276 1.093 0.147 0.000 CAJ QPR 9 QPR CAK C10 C 0 1 Y N N 18.092 -4.301 -4.491 -0.224 -0.521 0.000 CAK QPR 10 QPR CAL C11 C 0 1 Y N N 18.912 -3.243 -4.342 -1.176 0.510 -0.000 CAL QPR 11 QPR NAM N1 N 0 1 Y N N 18.910 -2.895 -3.050 -0.494 1.710 0.000 NAM QPR 12 QPR OAC O1 O 0 1 N N N 16.270 -6.399 -3.754 2.445 -1.690 -0.000 OAC QPR 13 QPR H1 H1 H 0 1 N N N 15.759 -6.643 -1.318 3.633 0.989 0.889 H1 QPR 14 QPR H2 H2 H 0 1 N N N 17.327 -5.881 -0.884 4.490 -0.291 -0.001 H2 QPR 15 QPR H3 H3 H 0 1 N N N 15.860 -4.864 -1.090 3.632 0.989 -0.891 H3 QPR 16 QPR H4 H4 H 0 1 N N N 19.536 -1.669 -1.426 -1.288 3.357 1.028 H4 QPR 17 QPR H5 H5 H 0 1 N N N 20.773 -1.926 -2.703 -0.487 3.744 -0.513 H5 QPR 18 QPR H6 H6 H 0 1 N N N 19.388 -0.822 -3.003 -2.090 2.971 -0.513 H6 QPR 19 QPR H7 H7 H 0 1 N N N 18.459 -4.767 -7.781 -2.299 -3.182 0.004 H7 QPR 20 QPR H8 H8 H 0 1 N N N 19.966 -2.812 -7.486 -3.973 -1.380 -0.001 H8 QPR 21 QPR H9 H9 H 0 1 N N N 17.274 -5.699 -5.820 0.100 -2.644 0.001 H9 QPR 22 QPR H10 H10 H 0 1 N N N 20.233 -1.866 -5.203 -3.272 0.971 -0.002 H10 QPR 23 QPR H11 H11 H 0 1 N N N 17.871 -3.688 -1.334 1.588 2.277 0.001 H11 QPR 24 # 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 QPR CAD CAE DOUB Y N 1 QPR CAD CAF SING Y N 2 QPR CAE CAG SING Y N 3 QPR CAF CAK DOUB Y N 4 QPR CAG CAL DOUB Y N 5 QPR CAK CAL SING Y N 6 QPR CAK CAJ SING Y N 7 QPR CAL NAM SING Y N 8 QPR OAC CAI DOUB N N 9 QPR CAJ CAI SING N N 10 QPR CAJ CAH DOUB Y N 11 QPR NAM CAB SING N N 12 QPR NAM CAH SING Y N 13 QPR CAI CAA SING N N 14 QPR CAA H1 SING N N 15 QPR CAA H2 SING N N 16 QPR CAA H3 SING N N 17 QPR CAB H4 SING N N 18 QPR CAB H5 SING N N 19 QPR CAB H6 SING N N 20 QPR CAD H7 SING N N 21 QPR CAE H8 SING N N 22 QPR CAF H9 SING N N 23 QPR CAG H10 SING N N 24 QPR CAH H11 SING N N 25 # 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 QPR InChI InChI 1.03 "InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3" QPR InChIKey InChI 1.03 HYLFRICFKVJJOZ-UHFFFAOYSA-N QPR SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C(C)=O)c2ccccc12" QPR SMILES CACTVS 3.385 "Cn1cc(C(C)=O)c2ccccc12" QPR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cn(c2c1cccc2)C" QPR SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1cn(c2c1cccc2)C" # 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 QPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(1-methylindol-3-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QPR "Create component" 2016-12-20 EBI QPR "Initial release" 2017-04-19 RCSB #