data_WDX # _chem_comp.id WDX _chem_comp.name "[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-22 _chem_comp.pdbx_modified_date 2015-04-10 _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 286.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WDX _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 4WDX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WDX C14 C1 C 0 1 Y N N 26.520 -6.886 24.082 -4.895 1.586 0.561 C14 WDX 1 WDX C10 C2 C 0 1 Y N N 25.425 -6.275 23.463 -3.643 1.421 1.110 C10 WDX 2 WDX C12 C3 C 0 1 Y N N 26.083 -9.048 23.072 -4.510 -0.199 -0.985 C12 WDX 3 WDX C11 C4 C 0 1 Y N N 24.000 -9.022 21.593 -2.172 -1.279 -0.738 C11 WDX 4 WDX C8 C5 C 0 1 Y N N 24.964 -8.459 22.462 -3.229 -0.382 -0.447 C8 WDX 5 WDX C15 C6 C 0 1 Y N N 26.833 -8.221 23.880 -5.324 0.773 -0.481 C15 WDX 6 WDX C7 C7 C 0 1 Y N N 24.673 -7.125 22.658 -2.794 0.436 0.613 C7 WDX 7 WDX C13 C8 C 0 1 Y N N 23.112 -7.981 21.273 -1.146 -0.997 0.108 C13 WDX 8 WDX C16 C9 C 0 1 N N N 21.974 -7.943 20.399 0.147 -1.696 0.142 C16 WDX 9 WDX C3 C10 C 0 1 N N N 19.805 -9.778 22.159 3.567 -0.905 -0.232 C3 WDX 10 WDX C5 C11 C 0 1 N N N 18.664 -8.877 20.128 2.215 1.166 0.131 C5 WDX 11 WDX C2 C12 C 0 1 N N N 21.066 -10.071 21.369 2.556 -1.725 0.576 C2 WDX 12 WDX C6 C13 C 0 1 N N N 20.006 -8.942 19.429 1.188 0.370 0.944 C6 WDX 13 WDX C4 C14 C 0 1 N N N 18.553 -9.914 21.261 3.597 0.530 0.299 C4 WDX 14 WDX C17 C15 C 0 1 N N N 28.041 -8.809 24.573 -6.701 0.968 -1.061 C17 WDX 15 WDX C19 C16 C 0 1 N N N 17.336 -9.599 22.098 4.630 1.342 -0.484 C19 WDX 16 WDX C20 C17 C 0 1 N N N 16.054 -9.930 21.382 6.028 0.781 -0.217 C20 WDX 17 WDX N9 N1 N 0 1 Y N N 23.530 -6.848 21.934 -1.517 0.043 0.938 N9 WDX 18 WDX N1 N2 N 0 1 N N N 21.149 -9.027 20.321 1.256 -1.041 0.539 N1 WDX 19 WDX O18 O1 O 0 1 N N N 21.900 -6.896 19.729 0.216 -2.865 -0.188 O18 WDX 20 WDX O21 O2 O 0 1 N N N 14.902 -9.677 22.225 6.994 1.540 -0.948 O21 WDX 21 WDX H1 H1 H 0 1 N N N 27.143 -6.298 24.740 -5.552 2.350 0.948 H1 WDX 22 WDX H2 H2 H 0 1 N N N 25.183 -5.231 23.598 -3.320 2.055 1.923 H2 WDX 23 WDX H3 H3 H 0 1 N N N 26.340 -10.085 22.918 -4.852 -0.826 -1.795 H3 WDX 24 WDX H4 H4 H 0 1 N N N 23.956 -10.044 21.246 -2.176 -2.043 -1.501 H4 WDX 25 WDX H5 H5 H 0 1 N N N 19.856 -8.753 22.554 4.558 -1.350 -0.134 H5 WDX 26 WDX H6 H6 H 0 1 N N N 19.729 -10.489 22.995 3.274 -0.898 -1.282 H6 WDX 27 WDX H7 H7 H 0 1 N N N 18.533 -7.871 20.553 1.934 1.153 -0.922 H7 WDX 28 WDX H8 H8 H 0 1 N N N 17.870 -9.070 19.391 2.243 2.196 0.488 H8 WDX 29 WDX H9 H9 H 0 1 N N N 21.005 -11.069 20.910 2.459 -2.718 0.139 H9 WDX 30 WDX H10 H10 H 0 1 N N N 21.947 -10.023 22.026 2.897 -1.811 1.607 H10 WDX 31 WDX H11 H11 H 0 1 N N N 20.012 -9.829 18.779 1.417 0.456 2.007 H11 WDX 32 WDX H12 H12 H 0 1 N N N 20.117 -8.036 18.815 0.188 0.757 0.751 H12 WDX 33 WDX H13 H13 H 0 1 N N N 18.490 -10.931 20.846 3.866 0.521 1.355 H13 WDX 34 WDX H14 H14 H 0 1 N N N 28.926 -8.693 23.930 -7.414 0.344 -0.522 H14 WDX 35 WDX H15 H15 H 0 1 N N N 28.208 -8.285 25.526 -6.990 2.014 -0.967 H15 WDX 36 WDX H16 H16 H 0 1 N N N 27.868 -9.878 24.768 -6.695 0.685 -2.114 H16 WDX 37 WDX H17 H17 H 0 1 N N N 17.384 -10.185 23.028 4.411 1.279 -1.549 H17 WDX 38 WDX H18 H18 H 0 1 N N N 17.340 -8.526 22.340 4.590 2.384 -0.166 H18 WDX 39 WDX H19 H19 H 0 1 N N N 15.979 -9.310 20.476 6.248 0.845 0.849 H19 WDX 40 WDX H20 H20 H 0 1 N N N 16.065 -10.993 21.099 6.069 -0.261 -0.534 H20 WDX 41 WDX H21 H21 H 0 1 N N N 23.075 -5.959 21.896 -0.967 0.433 1.636 H21 WDX 42 WDX H22 H22 H 0 1 N N N 14.108 -9.894 21.750 7.905 1.240 -0.826 H22 WDX 43 # 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 WDX C6 C5 SING N N 1 WDX C6 N1 SING N N 2 WDX O18 C16 DOUB N N 3 WDX C5 C4 SING N N 4 WDX N1 C16 SING N N 5 WDX N1 C2 SING N N 6 WDX C16 C13 SING N N 7 WDX C4 C19 SING N N 8 WDX C4 C3 SING N N 9 WDX C13 C11 DOUB Y N 10 WDX C13 N9 SING Y N 11 WDX C2 C3 SING N N 12 WDX C20 C19 SING N N 13 WDX C20 O21 SING N N 14 WDX C11 C8 SING Y N 15 WDX N9 C7 SING Y N 16 WDX C8 C7 DOUB Y N 17 WDX C8 C12 SING Y N 18 WDX C7 C10 SING Y N 19 WDX C12 C15 DOUB Y N 20 WDX C10 C14 DOUB Y N 21 WDX C15 C14 SING Y N 22 WDX C15 C17 SING N N 23 WDX C14 H1 SING N N 24 WDX C10 H2 SING N N 25 WDX C12 H3 SING N N 26 WDX C11 H4 SING N N 27 WDX C3 H5 SING N N 28 WDX C3 H6 SING N N 29 WDX C5 H7 SING N N 30 WDX C5 H8 SING N N 31 WDX C2 H9 SING N N 32 WDX C2 H10 SING N N 33 WDX C6 H11 SING N N 34 WDX C6 H12 SING N N 35 WDX C4 H13 SING N N 36 WDX C17 H14 SING N N 37 WDX C17 H15 SING N N 38 WDX C17 H16 SING N N 39 WDX C19 H17 SING N N 40 WDX C19 H18 SING N N 41 WDX C20 H19 SING N N 42 WDX C20 H20 SING N N 43 WDX N9 H21 SING N N 44 WDX O21 H22 SING N N 45 # 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 WDX SMILES ACDLabs 12.01 "O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3" WDX InChI InChI 1.03 "InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3" WDX InChIKey InChI 1.03 HBSLSZOJAXYBQI-UHFFFAOYSA-N WDX SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3" WDX SMILES CACTVS 3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3" WDX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO" WDX SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO" # 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 WDX "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone" WDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-1H-indol-2-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 WDX "Create component" 2014-09-22 PDBJ WDX "Initial release" 2015-04-15 RCSB #