data_DS7 # _chem_comp.id DS7 _chem_comp.name "1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-02 _chem_comp.pdbx_modified_date 2018-11-02 _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 153.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DS7 _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 6BI9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 DS7 C7 C1 C 0 1 N N N -4.359 27.642 54.418 2.653 -1.326 0.003 C7 DS7 1 DS7 C4 C2 C 0 1 N N N -0.008 29.959 56.170 -2.094 0.234 0.001 C4 DS7 2 DS7 C5 C3 C 0 1 Y N N -2.465 29.117 55.330 0.201 -0.878 -0.002 C5 DS7 3 DS7 C6 C4 C 0 1 N N N -3.394 30.291 55.568 -0.249 -2.317 -0.002 C6 DS7 4 DS7 C3 C5 C 0 1 Y N N -1.061 28.974 55.562 -0.623 0.226 -0.001 C3 DS7 5 DS7 C2 C6 C 0 1 Y N N -0.745 27.638 55.169 0.266 1.393 -0.001 C2 DS7 6 DS7 C1 C7 C 0 1 Y N N -1.917 27.014 54.703 1.522 0.913 -0.003 C1 DS7 7 DS7 O O1 O 0 1 N N N -0.289 30.967 56.824 -2.762 1.405 0.002 O DS7 8 DS7 O1 O2 O 0 1 N N N 1.211 29.730 56.093 -2.707 -0.816 0.000 O1 DS7 9 DS7 N N1 N 0 1 Y N N -2.982 27.921 54.812 1.478 -0.451 0.002 N DS7 10 DS7 C C8 C 0 1 N N N -2.093 25.601 54.160 2.777 1.747 -0.000 C DS7 11 DS7 H9 H1 H 0 1 N N N -4.983 28.527 54.612 2.947 -1.538 1.031 H9 DS7 12 DS7 H10 H2 H 0 1 N N N -4.391 27.399 53.346 2.411 -2.259 -0.506 H10 DS7 13 DS7 H8 H3 H 0 1 N N N -4.741 26.790 54.999 3.474 -0.831 -0.515 H8 DS7 14 DS7 H5 H4 H 0 1 N N N -3.805 30.233 56.587 -0.358 -2.663 -1.030 H5 DS7 15 DS7 H6 H5 H 0 1 N N N -2.834 31.231 55.451 0.492 -2.929 0.511 H6 DS7 16 DS7 H7 H6 H 0 1 N N N -4.217 30.261 54.838 -1.206 -2.398 0.512 H7 DS7 17 DS7 H3 H7 H 0 1 N N N 0.232 27.182 55.221 -0.029 2.432 -0.001 H3 DS7 18 DS7 H4 H8 H 0 1 N N N 0.510 31.371 57.143 -3.728 1.359 0.002 H4 DS7 19 DS7 H H9 H 0 1 N N N -1.939 25.604 53.071 3.085 1.944 -1.027 H DS7 20 DS7 H2 H10 H 0 1 N N N -1.358 24.933 54.632 2.585 2.691 0.509 H2 DS7 21 DS7 H1 H11 H 0 1 N N N -3.109 25.246 54.385 3.570 1.209 0.520 H1 DS7 22 # 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 DS7 C C1 SING N N 1 DS7 C7 N SING N N 2 DS7 C1 N SING Y N 3 DS7 C1 C2 DOUB Y N 4 DS7 N C5 SING Y N 5 DS7 C2 C3 SING Y N 6 DS7 C5 C3 DOUB Y N 7 DS7 C5 C6 SING N N 8 DS7 C3 C4 SING N N 9 DS7 O1 C4 DOUB N N 10 DS7 C4 O SING N N 11 DS7 C7 H9 SING N N 12 DS7 C7 H10 SING N N 13 DS7 C7 H8 SING N N 14 DS7 C6 H5 SING N N 15 DS7 C6 H6 SING N N 16 DS7 C6 H7 SING N N 17 DS7 C2 H3 SING N N 18 DS7 O H4 SING N N 19 DS7 C H SING N N 20 DS7 C H2 SING N N 21 DS7 C H1 SING N N 22 # 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 DS7 SMILES ACDLabs 12.01 "Cn1c(c(C(O)=O)cc1C)C" DS7 InChI InChI 1.03 "InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)" DS7 InChIKey InChI 1.03 JTEBLTWGSAXWEE-UHFFFAOYSA-N DS7 SMILES_CANONICAL CACTVS 3.385 "Cn1c(C)cc(C(O)=O)c1C" DS7 SMILES CACTVS 3.385 "Cn1c(C)cc(C(O)=O)c1C" DS7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(n1C)C)C(=O)O" DS7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(n1C)C)C(=O)O" # 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 DS7 "SYSTEMATIC NAME" ACDLabs 12.01 "1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid" DS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,2,5-trimethylpyrrole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DS7 "Create component" 2017-11-02 RCSB DS7 "Initial release" 2018-11-07 RCSB #