data_R9G # _chem_comp.id R9G _chem_comp.name "(3-methoxyphenyl)(pyrrolidin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 205.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9G _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 5RBW _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 R9G C4 C1 C 0 1 Y N N 17.095 0.089 49.678 -1.097 -2.023 -0.396 C4 R9G 1 R9G C5 C2 C 0 1 Y N N 16.787 1.150 50.519 -0.293 -0.970 0.045 C5 R9G 2 R9G C6 C3 C 0 1 Y N N 15.791 2.043 50.154 -0.864 0.275 0.309 C6 R9G 3 R9G C7 C4 C 0 1 N N N 17.454 1.370 51.833 1.160 -1.175 0.232 C7 R9G 4 R9G C8 C5 C 0 1 N N N 19.595 1.372 53.091 1.621 1.271 -0.111 C8 R9G 5 R9G C9 C6 C 0 1 N N N 20.983 1.017 52.606 2.863 1.925 -0.766 C9 R9G 6 R9G C10 C7 C 0 1 N N N 20.989 1.744 51.233 4.021 1.220 -0.010 C10 R9G 7 R9G C11 C8 C 0 1 N N N 19.675 1.299 50.667 3.475 -0.207 0.203 C11 R9G 8 R9G O1 O1 O 0 1 N N N 16.775 1.529 52.861 1.589 -2.282 0.489 O1 R9G 9 R9G N N1 N 0 1 N N N 18.799 1.381 51.851 2.007 -0.133 0.118 N R9G 10 R9G C3 C9 C 0 1 Y N N 16.390 -0.100 48.502 -2.451 -1.827 -0.575 C3 R9G 11 R9G C2 C10 C 0 1 Y N N 15.395 0.785 48.133 -3.016 -0.591 -0.318 C2 R9G 12 R9G C1 C11 C 0 1 Y N N 15.117 1.861 48.952 -2.225 0.458 0.132 C1 R9G 13 R9G O O2 O 0 1 N N N 14.151 2.706 48.481 -2.785 1.671 0.383 O R9G 14 R9G C C12 C 0 1 N N N 13.806 3.841 49.279 -4.192 1.794 0.162 C R9G 15 R9G H1 H1 H 0 1 N N N 17.889 -0.593 49.943 -0.659 -2.988 -0.602 H1 R9G 16 R9G H2 H2 H 0 1 N N N 15.541 2.873 50.798 -0.248 1.092 0.651 H2 R9G 17 R9G H3 H3 H 0 1 N N N 19.586 2.361 53.573 1.389 1.760 0.835 H3 R9G 18 R9G H4 H4 H 0 1 N N N 19.218 0.617 53.796 0.765 1.325 -0.784 H4 R9G 19 R9G H5 H5 H 0 1 N N N 21.109 -0.070 52.492 2.903 1.706 -1.833 H5 R9G 20 R9G H6 H6 H 0 1 N N N 21.762 1.408 53.277 2.878 3.000 -0.589 H6 R9G 21 R9G H7 H7 H 0 1 N N N 21.831 1.415 50.606 4.924 1.201 -0.620 H7 R9G 22 R9G H8 H8 H 0 1 N N N 21.027 2.837 51.355 4.212 1.710 0.944 H8 R9G 23 R9G H9 H9 H 0 1 N N N 19.333 1.973 49.868 3.858 -0.870 -0.573 H9 R9G 24 R9G H10 H10 H 0 1 N N N 19.732 0.271 50.280 3.772 -0.574 1.186 H10 R9G 25 R9G H11 H11 H 0 1 N N N 16.619 -0.944 47.869 -3.072 -2.642 -0.916 H11 R9G 26 R9G H12 H12 H 0 1 N N N 14.843 0.637 47.217 -4.076 -0.444 -0.460 H12 R9G 27 R9G H13 H13 H 0 1 N N N 13.021 4.421 48.772 -4.416 1.579 -0.883 H13 R9G 28 R9G H14 H14 H 0 1 N N N 13.437 3.502 50.258 -4.723 1.089 0.801 H14 R9G 29 R9G H15 H15 H 0 1 N N N 14.695 4.473 49.421 -4.509 2.809 0.400 H15 R9G 30 # # 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 R9G C2 C3 DOUB Y N 1 R9G C2 C1 SING Y N 2 R9G O C1 SING N N 3 R9G O C SING N N 4 R9G C3 C4 SING Y N 5 R9G C1 C6 DOUB Y N 6 R9G C4 C5 DOUB Y N 7 R9G C6 C5 SING Y N 8 R9G C5 C7 SING N N 9 R9G C11 C10 SING N N 10 R9G C11 N SING N N 11 R9G C10 C9 SING N N 12 R9G C7 N SING N N 13 R9G C7 O1 DOUB N N 14 R9G N C8 SING N N 15 R9G C9 C8 SING N N 16 R9G C4 H1 SING N N 17 R9G C6 H2 SING N N 18 R9G C8 H3 SING N N 19 R9G C8 H4 SING N N 20 R9G C9 H5 SING N N 21 R9G C9 H6 SING N N 22 R9G C10 H7 SING N N 23 R9G C10 H8 SING N N 24 R9G C11 H9 SING N N 25 R9G C11 H10 SING N N 26 R9G C3 H11 SING N N 27 R9G C2 H12 SING N N 28 R9G C H13 SING N N 29 R9G C H14 SING N N 30 R9G C H15 SING N N 31 # # 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 R9G SMILES ACDLabs 12.01 "c2c(C(N1CCCC1)=O)cc(cc2)OC" R9G InChI InChI 1.03 "InChI=1S/C12H15NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3" R9G InChIKey InChI 1.03 WMEQIJXKEGOFTK-UHFFFAOYSA-N R9G SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C(=O)N2CCCC2" R9G SMILES CACTVS 3.385 "COc1cccc(c1)C(=O)N2CCCC2" R9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(=O)N2CCCC2" R9G SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(=O)N2CCCC2" # # 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 R9G "SYSTEMATIC NAME" ACDLabs 12.01 "(3-methoxyphenyl)(pyrrolidin-1-yl)methanone" R9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-methoxyphenyl)-pyrrolidin-1-yl-methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R9G "Create component" 2020-02-10 RCSB R9G "Modify model coordinates code" 2020-03-19 RCSB R9G "Initial release" 2020-06-03 RCSB ##