data_7MW # _chem_comp.id 7MW _chem_comp.name "methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-04-07 _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 181.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MW _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 5MGK _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 7MW C01 C1 C 0 1 N N N -105.394 37.036 25.532 5.009 -0.002 0.004 C01 7MW 1 7MW C02 C2 C 0 1 N N N -105.434 38.076 26.628 3.657 0.713 0.004 C02 7MW 2 7MW C03 C3 C 0 1 N N N -106.821 38.643 26.815 2.548 -0.308 -0.001 C03 7MW 3 7MW O04 O1 O 0 1 N N N -107.799 37.984 26.526 2.814 -1.491 -0.004 O04 7MW 4 7MW C05 C4 C 0 1 Y N N -106.974 40.038 27.368 1.149 0.130 -0.001 C05 7MW 5 7MW C06 C5 C 0 1 Y N N -105.932 40.889 27.686 0.694 1.440 -0.003 C06 7MW 6 7MW N07 N1 N 0 1 Y N N -106.474 42.026 28.145 -0.647 1.421 -0.002 N07 7MW 7 7MW C08 C6 C 0 1 Y N N -107.815 41.941 28.132 -1.084 0.114 -0.000 C08 7MW 8 7MW C09 C7 C 0 1 Y N N -108.158 40.692 27.647 0.006 -0.705 -0.005 C09 7MW 9 7MW C10 C8 C 0 1 N N N -108.761 43.027 28.582 -2.485 -0.322 0.001 C10 7MW 10 7MW O11 O2 O 0 1 N N N -109.918 43.023 28.215 -2.752 -1.509 0.004 O11 7MW 11 7MW O12 O3 O 0 1 N N N -108.281 44.033 29.436 -3.476 0.592 0.000 O12 7MW 12 7MW C13 C9 C 0 1 N N N -109.052 45.212 29.443 -4.838 0.088 0.002 C13 7MW 13 7MW H1 H1 H 0 1 N N N -104.369 36.650 25.429 5.089 -0.629 0.892 H1 7MW 14 7MW H2 H2 H 0 1 N N N -106.073 36.209 25.787 5.091 -0.623 -0.888 H2 7MW 15 7MW H3 H3 H 0 1 N N N -105.711 37.492 24.582 5.811 0.736 0.007 H3 7MW 16 7MW H4 H4 H 0 1 N N N -105.109 37.612 27.571 3.575 1.334 0.897 H4 7MW 17 7MW H5 H5 H 0 1 N N N -104.747 38.895 26.367 3.577 1.341 -0.883 H5 7MW 18 7MW H6 H6 H 0 1 N N N -104.878 40.677 27.584 1.314 2.324 -0.004 H6 7MW 19 7MW H7 H7 H 0 1 N N N -105.955 42.823 28.453 -1.219 2.204 -0.003 H7 7MW 20 7MW H8 H8 H 0 1 N N N -109.157 40.304 27.513 -0.001 -1.785 -0.009 H8 7MW 21 7MW H9 H9 H 0 1 N N N -108.604 45.940 30.136 -5.001 -0.521 -0.887 H9 7MW 22 7MW H10 H10 H 0 1 N N N -109.078 45.639 28.430 -5.000 -0.518 0.893 H10 7MW 23 7MW H11 H11 H 0 1 N N N -110.076 44.978 29.769 -5.535 0.926 0.001 H11 7MW 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 7MW C01 C02 SING N N 1 7MW O04 C03 DOUB N N 2 7MW C02 C03 SING N N 3 7MW C03 C05 SING N N 4 7MW C05 C09 SING Y N 5 7MW C05 C06 DOUB Y N 6 7MW C09 C08 DOUB Y N 7 7MW C06 N07 SING Y N 8 7MW C08 N07 SING Y N 9 7MW C08 C10 SING N N 10 7MW O11 C10 DOUB N N 11 7MW C10 O12 SING N N 12 7MW O12 C13 SING N N 13 7MW C01 H1 SING N N 14 7MW C01 H2 SING N N 15 7MW C01 H3 SING N N 16 7MW C02 H4 SING N N 17 7MW C02 H5 SING N N 18 7MW C06 H6 SING N N 19 7MW N07 H7 SING N N 20 7MW C09 H8 SING N N 21 7MW C13 H9 SING N N 22 7MW C13 H10 SING N N 23 7MW C13 H11 SING N N 24 # 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 7MW InChI InChI 1.03 "InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3" 7MW InChIKey InChI 1.03 GMDIDIYLWBUNEW-UHFFFAOYSA-N 7MW SMILES_CANONICAL CACTVS 3.385 "CCC(=O)c1c[nH]c(c1)C(=O)OC" 7MW SMILES CACTVS 3.385 "CCC(=O)c1c[nH]c(c1)C(=O)OC" 7MW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)c1cc([nH]c1)C(=O)OC" 7MW SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)c1cc([nH]c1)C(=O)OC" # 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 7MW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MW "Create component" 2016-11-21 EBI 7MW "Initial release" 2017-04-12 RCSB #