data_MVK # _chem_comp.id MVK _chem_comp.name "4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-02-28 _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 362.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVK _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 6T8V _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 MVK C1 C1 C 0 1 Y N N -11.456 -28.192 -2.103 -1.497 -1.602 0.599 C1 MVK 1 MVK C2 C2 C 0 1 Y N N -11.695 -26.817 -2.037 -2.560 -2.381 1.036 C2 MVK 2 MVK C3 C3 C 0 1 Y N N -10.703 -25.854 -2.241 -3.840 -2.135 0.592 C3 MVK 3 MVK C11 C4 C 0 1 Y N N -7.749 -27.784 -3.049 -3.561 0.683 -1.658 C11 MVK 4 MVK C12 C5 C 0 1 Y N N -7.346 -26.479 -3.114 -4.882 0.451 -1.718 C12 MVK 5 MVK C14 C6 C 0 1 N N N -11.227 -30.604 -4.717 -1.499 2.277 0.230 C14 MVK 6 MVK C15 C7 C 0 1 N N N -11.219 -31.228 -6.133 -1.311 3.329 1.326 C15 MVK 7 MVK C16 C8 C 0 1 N N N -10.869 -32.735 -6.114 -0.033 4.124 1.049 C16 MVK 8 MVK C17 C9 C 0 1 N N N -9.385 -32.799 -5.730 1.155 3.160 0.983 C17 MVK 9 MVK C18 C10 C 0 1 N N S -9.417 -32.373 -4.242 0.895 2.112 -0.102 C18 MVK 10 MVK C19 C11 C 0 1 Y N N -8.000 -32.441 -3.692 2.053 1.149 -0.157 C19 MVK 11 MVK C20 C12 C 0 1 Y N N -7.663 -33.355 -2.665 2.829 1.069 -1.299 C20 MVK 12 MVK C21 C13 C 0 1 Y N N -6.362 -33.340 -2.137 3.890 0.190 -1.356 C21 MVK 13 MVK C22 C14 C 0 1 Y N N -5.420 -32.409 -2.639 4.180 -0.621 -0.257 C22 MVK 14 MVK C23 C15 C 0 1 Y N N -5.774 -31.501 -3.657 3.393 -0.535 0.893 C23 MVK 15 MVK C24 C16 C 0 1 Y N N -7.072 -31.508 -4.180 2.338 0.352 0.938 C24 MVK 16 MVK C25 C17 C 0 1 N N N -4.020 -32.323 -2.081 5.315 -1.566 -0.310 C25 MVK 17 MVK C4 C18 C 0 1 Y N N -9.443 -26.372 -2.552 -4.074 -1.094 -0.302 C4 MVK 18 MVK C5 C19 C 0 1 Y N N -9.198 -27.757 -2.653 -2.994 -0.308 -0.741 C5 MVK 19 MVK C6 C20 C 0 1 Y N N -10.174 -28.732 -2.436 -1.704 -0.572 -0.274 C6 MVK 20 MVK C7 C21 C 0 1 N N N -11.006 -24.348 -2.159 -4.985 -2.989 1.074 C7 MVK 21 MVK C8 C22 C 0 1 N N N -9.850 -30.261 -2.578 -0.545 0.273 -0.736 C8 MVK 22 MVK N9 N1 N 0 1 N N N -10.024 -30.959 -3.941 -0.338 1.378 0.209 N9 MVK 23 MVK C10 C23 C 0 1 N N N -12.704 -29.058 -1.819 -0.104 -1.890 1.097 C10 MVK 24 MVK N13 N2 N 0 1 Y N N -8.335 -25.659 -2.844 -5.207 -0.607 -0.914 N13 MVK 25 MVK O26 O1 O 0 1 N N N -3.364 -31.191 -2.376 5.998 -1.638 -1.312 O26 MVK 26 MVK O27 O2 O 0 1 N N N -3.573 -33.191 -1.330 5.592 -2.346 0.752 O27 MVK 27 MVK H1 H1 H 0 1 N N N -12.698 -26.481 -1.817 -2.381 -3.189 1.730 H1 MVK 28 MVK H2 H2 H 0 1 N N N -7.146 -28.659 -3.243 -3.020 1.454 -2.187 H2 MVK 29 MVK H3 H3 H 0 1 N N N -6.342 -26.163 -3.357 -5.584 1.016 -2.313 H3 MVK 30 MVK H4 H4 H 0 1 N N N -11.275 -29.509 -4.813 -2.401 1.699 0.432 H4 MVK 31 MVK H5 H5 H 0 1 N N N -12.115 -30.964 -4.177 -1.594 2.772 -0.736 H5 MVK 32 MVK H6 H6 H 0 1 N N N -10.474 -30.700 -6.747 -2.167 4.005 1.331 H6 MVK 33 MVK H7 H7 H 0 1 N N N -12.217 -31.103 -6.579 -1.231 2.836 2.294 H7 MVK 34 MVK H8 H8 H 0 1 N N N -11.483 -33.264 -5.370 -0.129 4.649 0.098 H8 MVK 35 MVK H9 H9 H 0 1 N N N -11.030 -33.181 -7.107 0.128 4.846 1.850 H9 MVK 36 MVK H10 H10 H 0 1 N N N -8.986 -33.818 -5.845 2.062 3.715 0.744 H10 MVK 37 MVK H11 H11 H 0 1 N N N -8.786 -32.100 -6.333 1.274 2.664 1.946 H11 MVK 38 MVK H12 H12 H 0 1 N N N -10.025 -33.112 -3.699 0.790 2.608 -1.067 H12 MVK 39 MVK H13 H13 H 0 1 N N N -8.397 -34.055 -2.293 2.603 1.696 -2.149 H13 MVK 40 MVK H14 H14 H 0 1 N N N -6.082 -34.031 -1.356 4.495 0.128 -2.249 H14 MVK 41 MVK H15 H15 H 0 1 N N N -5.044 -30.800 -4.033 3.612 -1.160 1.747 H15 MVK 42 MVK H16 H16 H 0 1 N N N -7.356 -30.805 -4.949 1.731 0.423 1.828 H16 MVK 43 MVK H17 H17 H 0 1 N N N -11.311 -23.980 -3.150 -5.409 -2.552 1.977 H17 MVK 44 MVK H18 H18 H 0 1 N N N -11.819 -24.176 -1.438 -5.751 -3.040 0.300 H18 MVK 45 MVK H19 H19 H 0 1 N N N -10.105 -23.810 -1.830 -4.622 -3.993 1.292 H19 MVK 46 MVK H20 H20 H 0 1 N N N -10.498 -30.791 -1.864 0.355 -0.339 -0.782 H20 MVK 47 MVK H21 H21 H 0 1 N N N -8.798 -30.392 -2.286 -0.761 0.676 -1.725 H21 MVK 48 MVK H23 H23 H 0 1 N N N -12.760 -29.280 -0.743 0.375 -2.615 0.438 H23 MVK 49 MVK H24 H24 H 0 1 N N N -13.607 -28.512 -2.128 0.477 -0.968 1.107 H24 MVK 50 MVK H25 H25 H 0 1 N N N -12.633 -29.999 -2.384 -0.157 -2.297 2.107 H25 MVK 51 MVK H26 H26 H 0 1 N N N -8.276 -24.661 -2.853 -6.102 -0.962 -0.794 H26 MVK 52 MVK H27 H27 H 0 1 N N N -2.718 -32.926 -1.012 6.344 -2.949 0.670 H27 MVK 53 # # 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 MVK C15 C16 SING N N 1 MVK C15 C14 SING N N 2 MVK C16 C17 SING N N 3 MVK C17 C18 SING N N 4 MVK C14 N9 SING N N 5 MVK C18 N9 SING N N 6 MVK C18 C19 SING N N 7 MVK C24 C19 DOUB Y N 8 MVK C24 C23 SING Y N 9 MVK N9 C8 SING N N 10 MVK C19 C20 SING Y N 11 MVK C23 C22 DOUB Y N 12 MVK C12 C11 DOUB Y N 13 MVK C12 N13 SING Y N 14 MVK C11 C5 SING Y N 15 MVK N13 C4 SING Y N 16 MVK C20 C21 DOUB Y N 17 MVK C5 C4 DOUB Y N 18 MVK C5 C6 SING Y N 19 MVK C22 C21 SING Y N 20 MVK C22 C25 SING N N 21 MVK C8 C6 SING N N 22 MVK C4 C3 SING Y N 23 MVK C6 C1 DOUB Y N 24 MVK O26 C25 DOUB N N 25 MVK C3 C7 SING N N 26 MVK C3 C2 DOUB Y N 27 MVK C1 C2 SING Y N 28 MVK C1 C10 SING N N 29 MVK C25 O27 SING N N 30 MVK C2 H1 SING N N 31 MVK C11 H2 SING N N 32 MVK C12 H3 SING N N 33 MVK C14 H4 SING N N 34 MVK C14 H5 SING N N 35 MVK C15 H6 SING N N 36 MVK C15 H7 SING N N 37 MVK C16 H8 SING N N 38 MVK C16 H9 SING N N 39 MVK C17 H10 SING N N 40 MVK C17 H11 SING N N 41 MVK C18 H12 SING N N 42 MVK C20 H13 SING N N 43 MVK C21 H14 SING N N 44 MVK C23 H15 SING N N 45 MVK C24 H16 SING N N 46 MVK C7 H17 SING N N 47 MVK C7 H18 SING N N 48 MVK C7 H19 SING N N 49 MVK C8 H20 SING N N 50 MVK C8 H21 SING N N 51 MVK C10 H23 SING N N 52 MVK C10 H24 SING N N 53 MVK C10 H25 SING N N 54 MVK N13 H26 SING N N 55 MVK O27 H27 SING N N 56 # # 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 MVK InChI InChI 1.03 "InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1" MVK InChIKey InChI 1.03 OTSLYLLOBTYVLP-NRFANRHFSA-N MVK SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O" MVK SMILES CACTVS 3.385 "Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O" MVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)O)cc[nH]2)C" MVK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1CN3CCCCC3c4ccc(cc4)C(=O)O)cc[nH]2)C" # _pdbx_chem_comp_identifier.comp_id MVK _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})-1-[(5,7-dimethyl-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 MVK "Create component" 2019-10-25 EBI MVK "Initial release" 2020-03-04 RCSB ##