data_9F8 # _chem_comp.id 9F8 _chem_comp.name "3-(3-methylindol-1-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-16 _chem_comp.pdbx_modified_date 2017-06-23 _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 203.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9F8 _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 5O0C _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 9F8 C10 C1 C 0 1 N N N -8.566 -32.501 -16.551 1.391 -0.374 -0.756 C10 9F8 1 9F8 C15 C2 C 0 1 N N N -5.492 -35.438 -19.173 -2.908 -2.738 0.335 C15 9F8 2 9F8 C01 C3 C 0 1 Y N N -7.198 -33.817 -18.094 -0.610 -1.804 -0.236 C01 9F8 3 9F8 C02 C4 C 0 1 Y N N -6.156 -34.741 -18.012 -1.909 -1.643 0.062 C02 9F8 4 9F8 C03 C5 C 0 1 Y N N -5.870 -34.888 -16.608 -2.171 -0.202 0.071 C03 9F8 5 9F8 C04 C6 C 0 1 Y N N -6.751 -34.038 -15.969 -0.947 0.417 -0.238 C04 9F8 6 9F8 C05 C7 C 0 1 Y N N -6.740 -33.938 -14.569 -0.882 1.806 -0.302 C05 9F8 7 9F8 C06 C8 C 0 1 Y N N -5.853 -34.678 -13.802 -2.014 2.555 -0.064 C06 9F8 8 9F8 C07 C9 C 0 1 Y N N -4.966 -35.531 -14.444 -3.220 1.938 0.240 C07 9F8 9 9F8 C08 C10 C 0 1 Y N N -4.976 -35.638 -15.836 -3.306 0.576 0.309 C08 9F8 10 9F8 N09 N1 N 0 1 Y N N -7.523 -33.421 -16.875 -0.019 -0.584 -0.419 N09 9F8 11 9F8 C11 C11 C 0 1 N N N -9.562 -33.280 -15.707 2.191 -0.126 0.525 C11 9F8 12 9F8 C12 C12 C 0 1 N N N -11.025 -32.897 -15.845 3.641 0.090 0.177 C12 9F8 13 9F8 O13 O1 O 0 1 N N N -11.346 -31.677 -15.865 4.536 0.326 1.149 O13 9F8 14 9F8 O14 O2 O 0 1 N N N -11.912 -33.801 -15.917 3.999 0.050 -0.976 O14 9F8 15 9F8 H1 H1 H 0 1 N N N -8.163 -31.651 -15.980 1.779 -1.258 -1.262 H1 9F8 16 9F8 H2 H2 H 0 1 N N N -9.048 -32.131 -17.468 1.482 0.491 -1.414 H2 9F8 17 9F8 H3 H3 H 0 1 N N N -4.638 -34.839 -19.521 -2.916 -2.966 1.401 H3 9F8 18 9F8 H4 H4 H 0 1 N N N -5.138 -36.429 -18.852 -3.901 -2.409 0.027 H4 9F8 19 9F8 H5 H5 H 0 1 N N N -6.216 -35.555 -19.993 -2.631 -3.631 -0.226 H5 9F8 20 9F8 H6 H6 H 0 1 N N N -7.665 -33.479 -19.007 -0.105 -2.756 -0.316 H6 9F8 21 9F8 H7 H7 H 0 1 N N N -7.436 -33.272 -14.080 0.051 2.295 -0.538 H7 9F8 22 9F8 H8 H8 H 0 1 N N N -5.852 -34.592 -12.725 -1.962 3.632 -0.115 H8 9F8 23 9F8 H9 H9 H 0 1 N N N -4.266 -36.114 -13.865 -4.098 2.540 0.424 H9 9F8 24 9F8 H10 H10 H 0 1 N N N -4.284 -36.309 -16.324 -4.247 0.104 0.547 H10 9F8 25 9F8 H11 H11 H 0 1 N N N -9.469 -34.342 -15.978 1.803 0.758 1.030 H11 9F8 26 9F8 H12 H12 H 0 1 N N N -9.281 -33.145 -14.652 2.099 -0.991 1.182 H12 9F8 27 9F8 H13 H13 H 0 1 N N N -12.290 -31.599 -15.938 5.455 0.459 0.878 H13 9F8 28 # 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 9F8 C15 C02 SING N N 1 9F8 C01 C02 DOUB Y N 2 9F8 C01 N09 SING Y N 3 9F8 C02 C03 SING Y N 4 9F8 N09 C10 SING N N 5 9F8 N09 C04 SING Y N 6 9F8 C03 C04 DOUB Y N 7 9F8 C03 C08 SING Y N 8 9F8 C10 C11 SING N N 9 9F8 C04 C05 SING Y N 10 9F8 O14 C12 DOUB N N 11 9F8 O13 C12 SING N N 12 9F8 C12 C11 SING N N 13 9F8 C08 C07 DOUB Y N 14 9F8 C05 C06 DOUB Y N 15 9F8 C07 C06 SING Y N 16 9F8 C10 H1 SING N N 17 9F8 C10 H2 SING N N 18 9F8 C15 H3 SING N N 19 9F8 C15 H4 SING N N 20 9F8 C15 H5 SING N N 21 9F8 C01 H6 SING N N 22 9F8 C05 H7 SING N N 23 9F8 C06 H8 SING N N 24 9F8 C07 H9 SING N N 25 9F8 C08 H10 SING N N 26 9F8 C11 H11 SING N N 27 9F8 C11 H12 SING N N 28 9F8 O13 H13 SING N N 29 # 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 9F8 InChI InChI 1.03 "InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)" 9F8 InChIKey InChI 1.03 YJMBLVFDTDJZFE-UHFFFAOYSA-N 9F8 SMILES_CANONICAL CACTVS 3.385 "Cc1cn(CCC(O)=O)c2ccccc12" 9F8 SMILES CACTVS 3.385 "Cc1cn(CCC(O)=O)c2ccccc12" 9F8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cn(c2c1cccc2)CCC(=O)O" 9F8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cn(c2c1cccc2)CCC(=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 9F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-methylindol-1-yl)propanoic 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 9F8 "Create component" 2017-05-16 EBI 9F8 "Initial release" 2017-06-28 RCSB #