data_MVW # _chem_comp.id MVW _chem_comp.name "5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N2" _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 318.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVW _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 6T8W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MVW C1 C1 C 0 1 N N N -33.454 -19.609 -37.222 0.484 -2.922 -1.535 C1 MVW 1 MVW C2 C2 C 0 1 Y N N -36.661 -24.739 -39.172 -3.565 0.240 0.306 C2 MVW 2 MVW C3 C3 C 0 1 Y N N -36.612 -23.386 -39.489 -2.287 -0.161 0.733 C3 MVW 3 MVW C11 C4 C 0 1 N N N -36.808 -20.887 -39.045 0.218 0.081 0.721 C11 MVW 4 MVW C13 C5 C 0 1 N N N -37.639 -21.785 -36.165 -0.070 2.273 -1.109 C13 MVW 5 MVW C14 C6 C 0 1 N N N -37.002 -26.621 -37.511 -5.045 1.750 -1.051 C14 MVW 6 MVW C15 C7 C 0 1 N N N -34.924 -20.150 -37.350 -0.062 -2.042 -0.408 C15 MVW 7 MVW C16 C8 C 0 1 N N S -35.158 -18.849 -39.410 2.161 -1.228 0.111 C16 MVW 8 MVW C17 C9 C 0 1 N N N -33.707 -18.333 -39.275 2.773 -2.084 -1.002 C17 MVW 9 MVW C18 C10 C 0 1 N N N -33.345 -18.155 -37.774 1.919 -3.339 -1.202 C18 MVW 10 MVW C19 C11 C 0 1 Y N N -35.562 -18.797 -40.881 2.987 0.018 0.297 C19 MVW 11 MVW C20 C12 C 0 1 Y N N -36.564 -17.904 -41.306 3.710 0.200 1.462 C20 MVW 12 MVW C21 C13 C 0 1 Y N N -36.963 -17.884 -42.653 4.467 1.344 1.633 C21 MVW 13 MVW C22 C14 C 0 1 Y N N -36.362 -18.753 -43.572 4.502 2.305 0.641 C22 MVW 14 MVW C23 C15 C 0 1 Y N N -35.367 -19.649 -43.136 3.780 2.123 -0.524 C23 MVW 15 MVW C24 C16 C 0 1 Y N N -34.971 -19.673 -41.801 3.027 0.977 -0.698 C24 MVW 16 MVW C4 C17 C 0 1 Y N N -36.186 -23.435 -40.947 -2.500 -1.287 1.646 C4 MVW 17 MVW C5 C18 C 0 1 Y N N -36.037 -24.743 -41.299 -3.825 -1.490 1.715 C5 MVW 18 MVW N6 N1 N 0 1 Y N N -36.330 -25.499 -40.261 -4.477 -0.591 0.916 N6 MVW 19 MVW C7 C19 C 0 1 Y N N -37.325 -24.153 -36.947 -2.553 1.951 -1.030 C7 MVW 20 MVW C8 C20 C 0 1 Y N N -37.313 -22.776 -37.299 -1.293 1.551 -0.605 C8 MVW 21 MVW C9 C21 C 0 1 Y N N -36.906 -22.358 -38.592 -1.154 0.508 0.266 C9 MVW 22 MVW C10 C22 C 0 1 Y N N -36.990 -25.152 -37.889 -3.684 1.305 -0.582 C10 MVW 23 MVW N12 N2 N 0 1 N N N -35.427 -20.225 -38.772 0.789 -0.855 -0.257 N12 MVW 24 MVW H1 H1 H 0 1 N N N -32.779 -20.263 -37.794 -0.139 -3.811 -1.636 H1 MVW 25 MVW H2 H2 H 0 1 N N N -33.159 -19.615 -36.162 0.475 -2.363 -2.470 H2 MVW 26 MVW H3 H3 H 0 1 N N N -37.578 -20.310 -38.512 0.862 0.956 0.805 H3 MVW 27 MVW H4 H4 H 0 1 N N N -37.002 -20.846 -40.127 0.143 -0.409 1.692 H4 MVW 28 MVW H5 H5 H 0 1 N N N -38.718 -21.569 -36.165 0.218 3.044 -0.393 H5 MVW 29 MVW H6 H6 H 0 1 N N N -37.353 -22.226 -35.199 0.749 1.563 -1.226 H6 MVW 30 MVW H7 H7 H 0 1 N N N -37.079 -20.851 -36.322 -0.291 2.735 -2.071 H7 MVW 31 MVW H8 H8 H 0 1 N N N -36.009 -26.913 -37.139 -5.432 2.511 -0.373 H8 MVW 32 MVW H9 H9 H 0 1 N N N -37.752 -26.791 -36.725 -4.965 2.166 -2.056 H9 MVW 33 MVW H10 H10 H 0 1 N N N -37.254 -27.225 -38.395 -5.722 0.896 -1.064 H10 MVW 34 MVW H11 H11 H 0 1 N N N -35.589 -19.483 -36.782 -1.078 -1.732 -0.649 H11 MVW 35 MVW H12 H12 H 0 1 N N N -34.960 -21.160 -36.916 -0.066 -2.607 0.525 H12 MVW 36 MVW H13 H13 H 0 1 N N N -35.797 -18.127 -38.880 2.146 -1.797 1.040 H13 MVW 37 MVW H14 H14 H 0 1 N N N -33.018 -19.058 -39.733 2.801 -1.511 -1.928 H14 MVW 38 MVW H15 H15 H 0 1 N N N -33.615 -17.365 -39.789 3.786 -2.374 -0.722 H15 MVW 39 MVW H16 H16 H 0 1 N N N -32.325 -17.761 -37.656 1.923 -3.932 -0.287 H16 MVW 40 MVW H17 H17 H 0 1 N N N -34.057 -17.485 -37.271 2.327 -3.930 -2.022 H17 MVW 41 MVW H18 H18 H 0 1 N N N -37.026 -17.234 -40.596 3.682 -0.550 2.237 H18 MVW 42 MVW H19 H19 H 0 1 N N N -37.732 -17.199 -42.979 5.031 1.486 2.543 H19 MVW 43 MVW H20 H20 H 0 1 N N N -36.660 -18.736 -44.610 5.091 3.201 0.777 H20 MVW 44 MVW H21 H21 H 0 1 N N N -34.907 -20.323 -43.843 3.807 2.874 -1.299 H21 MVW 45 MVW H22 H22 H 0 1 N N N -34.209 -20.366 -41.475 2.463 0.835 -1.608 H22 MVW 46 MVW H23 H23 H 0 1 N N N -36.029 -22.583 -41.591 -1.737 -1.847 2.166 H23 MVW 47 MVW H24 H24 H 0 1 N N N -35.729 -25.101 -42.270 -4.305 -2.254 2.309 H24 MVW 48 MVW H25 H25 H 0 1 N N N -36.313 -26.499 -40.268 -5.439 -0.541 0.803 H25 MVW 49 MVW H26 H26 H 0 1 N N N -37.595 -24.441 -35.942 -2.647 2.777 -1.719 H26 MVW 50 # # 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 MVW C22 C23 DOUB Y N 1 MVW C22 C21 SING Y N 2 MVW C23 C24 SING Y N 3 MVW C21 C20 DOUB Y N 4 MVW C24 C19 DOUB Y N 5 MVW C20 C19 SING Y N 6 MVW C5 C4 DOUB Y N 7 MVW C5 N6 SING Y N 8 MVW C4 C3 SING Y N 9 MVW C19 C16 SING N N 10 MVW N6 C2 SING Y N 11 MVW C3 C2 DOUB Y N 12 MVW C3 C9 SING Y N 13 MVW C16 C17 SING N N 14 MVW C16 N12 SING N N 15 MVW C17 C18 SING N N 16 MVW C2 C10 SING Y N 17 MVW C11 N12 SING N N 18 MVW C11 C9 SING N N 19 MVW N12 C15 SING N N 20 MVW C9 C8 DOUB Y N 21 MVW C10 C14 SING N N 22 MVW C10 C7 DOUB Y N 23 MVW C18 C1 SING N N 24 MVW C15 C1 SING N N 25 MVW C8 C7 SING Y N 26 MVW C8 C13 SING N N 27 MVW C1 H1 SING N N 28 MVW C1 H2 SING N N 29 MVW C11 H3 SING N N 30 MVW C11 H4 SING N N 31 MVW C13 H5 SING N N 32 MVW C13 H6 SING N N 33 MVW C13 H7 SING N N 34 MVW C14 H8 SING N N 35 MVW C14 H9 SING N N 36 MVW C14 H10 SING N N 37 MVW C15 H11 SING N N 38 MVW C15 H12 SING N N 39 MVW C16 H13 SING N N 40 MVW C17 H14 SING N N 41 MVW C17 H15 SING N N 42 MVW C18 H16 SING N N 43 MVW C18 H17 SING N N 44 MVW C20 H18 SING N N 45 MVW C21 H19 SING N N 46 MVW C22 H20 SING N N 47 MVW C23 H21 SING N N 48 MVW C24 H22 SING N N 49 MVW C4 H23 SING N N 50 MVW C5 H24 SING N N 51 MVW N6 H25 SING N N 52 MVW C7 H26 SING N N 53 # # 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 MVW InChI InChI 1.03 "InChI=1S/C22H26N2/c1-16-14-17(2)22-19(11-12-23-22)20(16)15-24-13-7-6-10-21(24)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21,23H,6-7,10,13,15H2,1-2H3/t21-/m0/s1" MVW InChIKey InChI 1.03 GRJUTCRGMYGLQC-NRFANRHFSA-N MVW SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccccc4" MVW SMILES CACTVS 3.385 "Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccccc4" MVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccccc4)cc[nH]2)C" MVW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2c(c1CN3CCCCC3c4ccccc4)cc[nH]2)C" # _pdbx_chem_comp_identifier.comp_id MVW _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 "5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVW "Create component" 2019-10-25 PDBE MVW "Initial release" 2020-03-04 RCSB ##