data_JGQ # _chem_comp.id JGQ _chem_comp.name "4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-25 _chem_comp.pdbx_modified_date 2019-03-22 _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 422.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JGQ _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 6QSV _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 JGQ C1 C1 C 0 1 Y N N -8.765 -27.798 -2.489 -2.842 1.020 0.794 C1 JGQ 1 JGQ C2 C2 C 0 1 Y N N -9.001 -26.410 -2.413 -3.804 1.982 0.442 C2 JGQ 2 JGQ C3 C3 C 0 1 Y N N -10.298 -25.854 -2.198 -3.416 3.108 -0.279 C3 JGQ 3 JGQ C11 C4 C 0 1 N N N -10.578 -24.342 -2.181 -4.439 4.147 -0.661 C11 JGQ 4 JGQ C12 C5 C 0 1 N N N -9.494 -30.276 -2.401 -0.472 0.168 0.795 C12 JGQ 5 JGQ C14 C6 C 0 1 N N N -10.935 -30.628 -4.392 -1.621 -1.618 -0.368 C14 JGQ 6 JGQ C15 C7 C 0 1 N N N -11.051 -31.050 -5.891 -1.542 -2.557 -1.574 C15 JGQ 7 JGQ C16 C8 C 0 1 N N S -10.510 -32.505 -6.142 -0.344 -3.496 -1.406 C16 JGQ 8 JGQ C17 C9 C 0 1 N N N -9.061 -32.598 -5.679 0.931 -2.662 -1.255 C17 JGQ 9 JGQ C18 C10 C 0 1 N N S -9.027 -32.226 -4.174 0.780 -1.720 -0.058 C18 JGQ 10 JGQ C19 C11 C 0 1 Y N N -7.578 -32.322 -3.650 2.026 -0.883 0.082 C19 JGQ 11 JGQ C20 C12 C 0 1 Y N N -7.208 -33.174 -2.584 2.984 -1.227 1.019 C20 JGQ 12 JGQ C21 C13 C 0 1 Y N N -5.882 -33.155 -2.085 4.127 -0.466 1.153 C21 JGQ 13 JGQ C22 C14 C 0 1 Y N N -4.948 -32.266 -2.643 4.314 0.655 0.340 C22 JGQ 14 JGQ C23 C15 C 0 1 Y N N -5.319 -31.406 -3.692 3.343 0.996 -0.603 C23 JGQ 15 JGQ C24 C16 C 0 1 Y N N -6.645 -31.421 -4.192 2.208 0.222 -0.730 C24 JGQ 16 JGQ C25 C17 C 0 1 N N N -3.501 -32.166 -2.173 5.535 1.475 0.478 C25 JGQ 17 JGQ C29 C18 C 0 1 N N N -11.814 -34.545 -6.305 -1.212 -5.532 -0.486 C29 JGQ 18 JGQ C30 C19 C 0 1 N N N -12.407 -35.682 -5.468 -1.353 -6.308 0.825 C30 JGQ 19 JGQ C4 C20 C 0 1 Y N N -11.296 -26.811 -2.004 -2.099 3.272 -0.642 C4 JGQ 20 JGQ C5 C21 C 0 1 Y N N -11.048 -28.201 -2.074 -1.143 2.320 -0.295 C5 JGQ 21 JGQ C6 C22 C 0 1 Y N N -9.755 -28.738 -2.311 -1.508 1.197 0.420 C6 JGQ 22 JGQ C7 C23 C 0 1 Y N N -7.266 -27.917 -2.752 -3.559 -0.018 1.538 C7 JGQ 23 JGQ C8 C24 C 0 1 Y N N -6.840 -26.632 -2.788 -4.847 0.357 1.592 C8 JGQ 24 JGQ N9 N1 N 0 1 Y N N -7.828 -25.760 -2.574 -5.015 1.547 0.938 N9 JGQ 25 JGQ O10 O1 O 0 1 N N N -12.084 -29.107 -1.860 0.154 2.498 -0.662 O10 JGQ 26 JGQ N13 N2 N 0 1 N N N -9.560 -30.788 -3.863 -0.378 -0.842 -0.268 N13 JGQ 27 JGQ O26 O2 O 0 1 N N N -2.984 -32.864 -1.326 5.713 2.555 -0.307 O26 JGQ 28 JGQ O27 O3 O 0 1 N N N -2.774 -31.233 -2.729 6.378 1.176 1.300 O27 JGQ 29 JGQ O28 O4 O 0 1 N N N -11.286 -33.514 -5.447 -0.529 -4.301 -0.240 O28 JGQ 30 JGQ C31 C25 C 0 1 N N N -13.496 -28.740 -1.828 0.463 3.682 -1.400 C31 JGQ 31 JGQ H1 H1 H 0 1 N N N -10.823 -24.002 -3.198 -4.505 4.898 0.126 H1 JGQ 32 JGQ H2 H2 H 0 1 N N N -11.425 -24.134 -1.511 -4.140 4.623 -1.595 H2 JGQ 33 JGQ H3 H3 H 0 1 N N N -9.686 -23.808 -1.821 -5.410 3.670 -0.791 H3 JGQ 34 JGQ H4 H4 H 0 1 N N N -10.255 -30.801 -1.805 0.495 0.655 0.920 H4 JGQ 35 JGQ H5 H5 H 0 1 N N N -8.495 -30.492 -1.993 -0.761 -0.314 1.729 H5 JGQ 36 JGQ H6 H6 H 0 1 N N N -11.228 -29.572 -4.299 -2.464 -0.938 -0.492 H6 JGQ 37 JGQ H7 H7 H 0 1 N N N -11.617 -31.252 -3.796 -1.757 -2.204 0.540 H7 JGQ 38 JGQ H8 H8 H 0 1 N N N -10.469 -30.345 -6.503 -2.458 -3.143 -1.639 H8 JGQ 39 JGQ H9 H9 H 0 1 N N N -12.109 -31.009 -6.190 -1.420 -1.970 -2.485 H9 JGQ 40 JGQ H10 H10 H 0 1 N N N -10.544 -32.697 -7.225 -0.258 -4.137 -2.283 H10 JGQ 41 JGQ H11 H11 H 0 1 N N N -8.686 -33.622 -5.821 1.782 -3.324 -1.092 H11 JGQ 42 JGQ H12 H12 H 0 1 N N N -8.438 -31.897 -6.253 1.093 -2.077 -2.160 H12 JGQ 43 JGQ H13 H13 H 0 1 N N N -9.646 -32.949 -3.623 0.632 -2.306 0.849 H13 JGQ 44 JGQ H14 H14 H 0 1 N N N -7.938 -33.841 -2.149 2.838 -2.094 1.646 H14 JGQ 45 JGQ H15 H15 H 0 1 N N N -5.592 -33.818 -1.283 4.874 -0.735 1.884 H15 JGQ 46 JGQ H16 H16 H 0 1 N N N -4.591 -30.732 -4.118 3.481 1.861 -1.234 H16 JGQ 47 JGQ H17 H17 H 0 1 N N N -6.936 -30.746 -4.983 1.455 0.485 -1.459 H17 JGQ 48 JGQ H18 H18 H 0 1 N N N -11.005 -34.942 -6.935 -0.642 -6.127 -1.200 H18 JGQ 49 JGQ H19 H19 H 0 1 N N N -12.600 -34.117 -6.945 -2.201 -5.324 -0.893 H19 JGQ 50 JGQ H20 H20 H 0 1 N N N -12.805 -36.460 -6.136 -0.363 -6.516 1.233 H20 JGQ 51 JGQ H21 H21 H 0 1 N N N -11.623 -36.114 -4.829 -1.922 -5.714 1.540 H21 JGQ 52 JGQ H22 H22 H 0 1 N N N -13.219 -35.289 -4.838 -1.873 -7.247 0.638 H22 JGQ 53 JGQ H23 H23 H 0 1 N N N -12.300 -26.475 -1.791 -1.803 4.147 -1.202 H23 JGQ 54 JGQ H24 H24 H 0 1 N N N -6.682 -28.816 -2.880 -3.133 -0.914 1.964 H24 JGQ 55 JGQ H25 H25 H 0 1 N N N -5.815 -26.345 -2.970 -5.636 -0.201 2.076 H25 JGQ 56 JGQ H26 H26 H 0 1 N N N -7.716 -24.767 -2.538 -5.858 2.017 0.843 H26 JGQ 57 JGQ H28 H28 H 0 1 N N N -2.081 -32.597 -1.203 6.527 3.061 -0.180 H28 JGQ 58 JGQ H29 H29 H 0 1 N N N -14.105 -29.637 -1.643 1.529 3.700 -1.628 H29 JGQ 59 JGQ H30 H30 H 0 1 N N N -13.667 -28.009 -1.024 -0.107 3.690 -2.328 H30 JGQ 60 JGQ H31 H31 H 0 1 N N N -13.781 -28.296 -2.793 0.204 4.558 -0.806 H31 JGQ 61 # # 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 JGQ C29 C30 SING N N 1 JGQ C29 O28 SING N N 2 JGQ C16 C15 SING N N 3 JGQ C16 C17 SING N N 4 JGQ C16 O28 SING N N 5 JGQ C15 C14 SING N N 6 JGQ C17 C18 SING N N 7 JGQ C14 N13 SING N N 8 JGQ C24 C23 DOUB Y N 9 JGQ C24 C19 SING Y N 10 JGQ C18 N13 SING N N 11 JGQ C18 C19 SING N N 12 JGQ N13 C12 SING N N 13 JGQ C23 C22 SING Y N 14 JGQ C19 C20 DOUB Y N 15 JGQ C8 C7 DOUB Y N 16 JGQ C8 N9 SING Y N 17 JGQ C7 C1 SING Y N 18 JGQ O27 C25 DOUB N N 19 JGQ C22 C25 SING N N 20 JGQ C22 C21 DOUB Y N 21 JGQ C20 C21 SING Y N 22 JGQ N9 C2 SING Y N 23 JGQ C1 C2 DOUB Y N 24 JGQ C1 C6 SING Y N 25 JGQ C2 C3 SING Y N 26 JGQ C12 C6 SING N N 27 JGQ C6 C5 DOUB Y N 28 JGQ C3 C11 SING N N 29 JGQ C3 C4 DOUB Y N 30 JGQ C25 O26 SING N N 31 JGQ C5 C4 SING Y N 32 JGQ C5 O10 SING N N 33 JGQ O10 C31 SING N N 34 JGQ C11 H1 SING N N 35 JGQ C11 H2 SING N N 36 JGQ C11 H3 SING N N 37 JGQ C12 H4 SING N N 38 JGQ C12 H5 SING N N 39 JGQ C14 H6 SING N N 40 JGQ C14 H7 SING N N 41 JGQ C15 H8 SING N N 42 JGQ C15 H9 SING N N 43 JGQ C16 H10 SING N N 44 JGQ C17 H11 SING N N 45 JGQ C17 H12 SING N N 46 JGQ C18 H13 SING N N 47 JGQ C20 H14 SING N N 48 JGQ C21 H15 SING N N 49 JGQ C23 H16 SING N N 50 JGQ C24 H17 SING N N 51 JGQ C29 H18 SING N N 52 JGQ C29 H19 SING N N 53 JGQ C30 H20 SING N N 54 JGQ C30 H21 SING N N 55 JGQ C30 H22 SING N N 56 JGQ C4 H23 SING N N 57 JGQ C7 H24 SING N N 58 JGQ C8 H25 SING N N 59 JGQ N9 H26 SING N N 60 JGQ O26 H28 SING N N 61 JGQ C31 H29 SING N N 62 JGQ C31 H30 SING N N 63 JGQ C31 H31 SING N N 64 # # 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 JGQ InChI InChI 1.03 "InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1" JGQ InChIKey InChI 1.03 RENRQMCACQEWFC-UGKGYDQZSA-N JGQ SMILES_CANONICAL CACTVS 3.385 "CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O" JGQ SMILES CACTVS 3.385 "CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O" JGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C" JGQ SMILES "OpenEye OEToolkits" 2.0.7 "CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C" # _pdbx_chem_comp_identifier.comp_id JGQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic 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 JGQ "Create component" 2019-02-25 RCSB JGQ "Initial release" 2019-03-27 RCSB ##