data_HRQ # _chem_comp.id HRQ _chem_comp.name "7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-18 _chem_comp.pdbx_modified_date 2019-05-10 _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 349.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRQ _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 6Q9Y _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 HRQ C1 C1 C 0 1 Y N N -9.765 11.033 -17.282 -5.274 2.003 -0.934 C1 HRQ 1 HRQ C2 C2 C 0 1 Y N N -10.549 12.173 -17.150 -6.264 1.051 -0.741 C2 HRQ 2 HRQ C3 C3 C 0 1 Y N N -10.411 13.020 -16.044 -5.943 -0.214 -0.283 C3 HRQ 3 HRQ C11 C4 C 0 1 N N N -12.041 14.604 -16.882 -8.260 -0.737 -0.394 C11 HRQ 4 HRQ C12 C5 C 0 1 N N N -6.841 10.522 -13.599 -1.007 0.385 0.125 C12 HRQ 5 HRQ C15 C6 C 0 1 N N S -5.266 8.807 -14.343 1.404 0.266 0.461 C15 HRQ 6 HRQ C16 C7 C 0 1 N N N -3.815 9.256 -14.106 2.489 -0.821 0.307 C16 HRQ 7 HRQ C18 C8 C 0 1 N N N -3.860 7.102 -15.255 3.300 0.859 1.813 C18 HRQ 8 HRQ C19 C9 C 0 1 N N N -5.147 7.875 -15.562 1.752 0.917 1.825 C19 HRQ 9 HRQ C20 C10 C 0 1 Y N N -1.893 7.687 -13.880 4.801 -0.328 0.414 C20 HRQ 10 HRQ C21 C11 C 0 1 Y N N -1.366 6.388 -14.050 5.033 -1.202 -0.640 C21 HRQ 11 HRQ C22 C12 C 0 1 Y N N -0.186 5.999 -13.419 6.194 -1.097 -1.380 C22 HRQ 12 HRQ C23 C13 C 0 1 Y N N 0.521 6.879 -12.606 7.126 -0.123 -1.072 C23 HRQ 13 HRQ C24 C14 C 0 1 Y N N 0.012 8.160 -12.428 6.899 0.749 -0.023 C24 HRQ 14 HRQ C25 C15 C 0 1 Y N N -1.168 8.568 -13.053 5.739 0.650 0.721 C25 HRQ 15 HRQ C26 C16 C 0 1 N N N 1.825 6.429 -11.936 8.393 -0.012 -1.881 C26 HRQ 16 HRQ C4 C17 C 0 1 Y N N -8.819 10.706 -16.313 -3.956 1.700 -0.672 C4 HRQ 17 HRQ C5 C18 C 0 1 Y N N -8.662 11.546 -15.204 -3.616 0.430 -0.210 C5 HRQ 18 HRQ C6 C19 C 0 1 Y N N -9.451 12.687 -15.079 -4.613 -0.537 -0.012 C6 HRQ 19 HRQ N7 N1 N 0 1 Y N N -9.169 13.327 -13.900 -3.993 -1.684 0.444 N7 HRQ 20 HRQ C8 C20 C 0 1 Y N N -8.222 12.645 -13.250 -2.657 -1.490 0.544 C8 HRQ 21 HRQ C9 C21 C 0 1 Y N N -7.830 11.551 -13.955 -2.345 -0.219 0.161 C9 HRQ 22 HRQ O10 O1 O 0 1 N N N -11.138 14.181 -15.844 -6.921 -1.139 -0.096 O10 HRQ 23 HRQ N13 N2 N 0 1 N N N -6.197 9.901 -14.603 0.069 -0.337 0.496 N13 HRQ 24 HRQ O14 O2 O 0 1 N N N -6.616 10.247 -12.417 -0.869 1.538 -0.240 O14 HRQ 25 HRQ N17 N3 N 0 1 N N N -3.089 8.049 -14.451 3.625 -0.428 1.161 N17 HRQ 26 HRQ H1 H1 H 0 1 N N N -9.890 10.395 -18.144 -5.537 2.986 -1.296 H1 HRQ 27 HRQ H2 H2 H 0 1 N N N -11.276 12.409 -17.913 -7.293 1.299 -0.950 H2 HRQ 28 HRQ H3 H3 H 0 1 N N N -12.541 15.535 -16.577 -8.533 0.109 0.236 H3 HRQ 29 HRQ H4 H4 H 0 1 N N N -11.477 14.778 -17.810 -8.328 -0.447 -1.442 H4 HRQ 30 HRQ H5 H5 H 0 1 N N N -12.795 13.822 -17.053 -8.939 -1.567 -0.202 H5 HRQ 31 HRQ H6 H6 H 0 1 N N N -5.606 8.221 -13.476 1.474 0.997 -0.345 H6 HRQ 32 HRQ H7 H7 H 0 1 N N N -3.647 9.542 -13.057 2.097 -1.785 0.632 H7 HRQ 33 HRQ H8 H8 H 0 1 N N N -3.540 10.094 -14.763 2.808 -0.882 -0.734 H8 HRQ 34 HRQ H9 H9 H 0 1 N N N -4.076 6.185 -14.687 3.707 1.690 1.236 H9 HRQ 35 HRQ H10 H10 H 0 1 N N N -3.325 6.842 -16.180 3.690 0.877 2.830 H10 HRQ 36 HRQ H11 H11 H 0 1 N N N -5.054 8.449 -16.495 1.401 1.948 1.867 H11 HRQ 37 HRQ H12 H12 H 0 1 N N N -6.011 7.198 -15.632 1.346 0.334 2.651 H12 HRQ 38 HRQ H13 H13 H 0 1 N N N -1.887 5.683 -14.681 4.306 -1.964 -0.881 H13 HRQ 39 HRQ H14 H14 H 0 1 N N N 0.187 4.996 -13.564 6.376 -1.777 -2.199 H14 HRQ 40 HRQ H15 H15 H 0 1 N N N 0.541 8.855 -11.792 7.629 1.509 0.215 H15 HRQ 41 HRQ H16 H16 H 0 1 N N N -1.530 9.574 -12.900 5.562 1.331 1.539 H16 HRQ 42 HRQ H17 H17 H 0 1 N N N 2.674 6.650 -12.600 8.230 0.666 -2.719 H17 HRQ 43 HRQ H18 H18 H 0 1 N N N 1.953 6.967 -10.985 9.193 0.375 -1.251 H18 HRQ 44 HRQ H19 H19 H 0 1 N N N 1.783 5.347 -11.742 8.671 -0.996 -2.258 H19 HRQ 45 HRQ H20 H20 H 0 1 N N N -8.215 9.817 -16.416 -3.188 2.444 -0.824 H20 HRQ 46 HRQ H21 H21 H 0 1 N N N -9.602 14.169 -13.578 -4.451 -2.511 0.661 H21 HRQ 47 HRQ H22 H22 H 0 1 N N N -7.820 12.927 -12.288 -1.945 -2.231 0.877 H22 HRQ 48 HRQ H23 H23 H 0 1 N N N -6.359 10.194 -15.545 -0.041 -1.256 0.787 H23 HRQ 49 # # 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 HRQ C1 C2 DOUB Y N 1 HRQ C1 C4 SING Y N 2 HRQ C2 C3 SING Y N 3 HRQ C11 O10 SING N N 4 HRQ C4 C5 DOUB Y N 5 HRQ C3 O10 SING N N 6 HRQ C3 C6 DOUB Y N 7 HRQ C19 C18 SING N N 8 HRQ C19 C15 SING N N 9 HRQ C18 N17 SING N N 10 HRQ C5 C6 SING Y N 11 HRQ C5 C9 SING Y N 12 HRQ C6 N7 SING Y N 13 HRQ N13 C15 SING N N 14 HRQ N13 C12 SING N N 15 HRQ N17 C16 SING N N 16 HRQ N17 C20 SING N N 17 HRQ C15 C16 SING N N 18 HRQ C21 C20 DOUB Y N 19 HRQ C21 C22 SING Y N 20 HRQ C9 C12 SING N N 21 HRQ C9 C8 DOUB Y N 22 HRQ N7 C8 SING Y N 23 HRQ C20 C25 SING Y N 24 HRQ C12 O14 DOUB N N 25 HRQ C22 C23 DOUB Y N 26 HRQ C25 C24 DOUB Y N 27 HRQ C23 C24 SING Y N 28 HRQ C23 C26 SING N N 29 HRQ C1 H1 SING N N 30 HRQ C2 H2 SING N N 31 HRQ C11 H3 SING N N 32 HRQ C11 H4 SING N N 33 HRQ C11 H5 SING N N 34 HRQ C15 H6 SING N N 35 HRQ C16 H7 SING N N 36 HRQ C16 H8 SING N N 37 HRQ C18 H9 SING N N 38 HRQ C18 H10 SING N N 39 HRQ C19 H11 SING N N 40 HRQ C19 H12 SING N N 41 HRQ C21 H13 SING N N 42 HRQ C22 H14 SING N N 43 HRQ C24 H15 SING N N 44 HRQ C25 H16 SING N N 45 HRQ C26 H17 SING N N 46 HRQ C26 H18 SING N N 47 HRQ C26 H19 SING N N 48 HRQ C4 H20 SING N N 49 HRQ N7 H21 SING N N 50 HRQ C8 H22 SING N N 51 HRQ N13 H23 SING N N 52 # # 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 HRQ InChI InChI 1.03 "InChI=1S/C21H23N3O2/c1-14-6-8-16(9-7-14)24-11-10-15(13-24)23-21(25)18-12-22-20-17(18)4-3-5-19(20)26-2/h3-9,12,15,22H,10-11,13H2,1-2H3,(H,23,25)/t15-/m0/s1" HRQ InChIKey InChI 1.03 GMGMKERXGPBQDO-HNNXBMFYSA-N HRQ SMILES_CANONICAL CACTVS 3.385 "COc1cccc2c1[nH]cc2C(=O)N[C@H]3CCN(C3)c4ccc(C)cc4" HRQ SMILES CACTVS 3.385 "COc1cccc2c1[nH]cc2C(=O)N[CH]3CCN(C3)c4ccc(C)cc4" HRQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N2CC[C@@H](C2)NC(=O)c3c[nH]c4c3cccc4OC" HRQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N2CCC(C2)NC(=O)c3c[nH]c4c3cccc4OC" # _pdbx_chem_comp_identifier.comp_id HRQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRQ "Create component" 2018-12-18 EBI HRQ "Initial release" 2019-05-15 RCSB ##