data_WDW # _chem_comp.id WDW _chem_comp.name "3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O" _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 240.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WDW _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 4WDW _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 WDW C14 C1 C 0 1 Y N N -11.355 17.024 25.155 3.988 1.281 -0.312 C14 WDW 1 WDW C10 C2 C 0 1 Y N N -10.880 16.763 23.891 2.686 1.517 -0.692 C10 WDW 2 WDW C12 C3 C 0 1 Y N N -12.641 14.982 25.229 3.398 -0.863 0.569 C12 WDW 3 WDW C11 C4 C 0 1 Y N N -12.402 13.600 23.037 0.885 -1.420 0.305 C11 WDW 4 WDW C8 C5 C 0 1 Y N N -12.190 14.683 23.950 2.067 -0.649 0.188 C8 WDW 5 WDW C15 C6 C 0 1 Y N N -12.211 16.164 25.805 4.339 0.091 0.315 C15 WDW 6 WDW C7 C7 C 0 1 Y N N -11.331 15.581 23.331 1.709 0.556 -0.447 C7 WDW 7 WDW C13 C8 C 0 1 Y N N -11.685 13.857 21.881 -0.132 -0.705 -0.242 C13 WDW 8 WDW C4 C9 C 0 1 N N N -14.296 12.709 17.901 -4.251 1.352 1.005 C4 WDW 9 WDW C5 C10 C 0 1 N N N -14.642 12.985 19.171 -3.197 1.915 0.505 C5 WDW 10 WDW C16 C11 C 0 1 N N N -11.457 13.159 20.652 -1.533 -1.143 -0.328 C16 WDW 11 WDW C3 C12 C 0 1 N N N -13.070 11.923 17.536 -4.643 -0.077 0.776 C3 WDW 12 WDW C6 C13 C 0 1 N N N -13.854 12.520 20.361 -2.227 1.210 -0.401 C6 WDW 13 WDW C2 C14 C 0 1 N N N -12.080 11.806 18.707 -3.932 -0.634 -0.460 C2 WDW 14 WDW C17 C15 C 0 1 N N N -12.678 16.531 27.171 5.771 -0.147 0.716 C17 WDW 15 WDW N9 N1 N 0 1 Y N N -11.056 15.052 22.099 0.359 0.502 -0.702 N9 WDW 16 WDW N1 N2 N 0 1 N N N -12.454 12.487 19.967 -2.522 -0.230 -0.397 N1 WDW 17 WDW O18 O1 O 0 1 N N N -10.298 13.178 20.246 -1.799 -2.330 -0.337 O18 WDW 18 WDW H1 H1 H 0 1 N N N -11.047 17.932 25.653 4.746 2.026 -0.506 H1 WDW 19 WDW H2 H2 H 0 1 N N N -10.206 17.430 23.375 2.424 2.445 -1.178 H2 WDW 20 WDW H3 H3 H 0 1 N N N -13.306 14.314 25.757 3.679 -1.785 1.056 H3 WDW 21 WDW H4 H4 H 0 1 N N N -13.017 12.731 23.219 0.806 -2.400 0.752 H4 WDW 22 WDW H5 H5 H 0 1 N N N -14.931 13.070 17.105 -4.890 1.954 1.634 H5 WDW 23 WDW H6 H6 H 0 1 N N N -15.532 13.571 19.344 -3.005 2.948 0.753 H6 WDW 24 WDW H7 H7 H 0 1 N N N -13.376 10.912 17.230 -4.368 -0.670 1.649 H7 WDW 25 WDW H8 H8 H 0 1 N N N -12.566 12.424 16.696 -5.721 -0.136 0.629 H8 WDW 26 WDW H9 H9 H 0 1 N N N -13.993 13.218 21.200 -2.327 1.599 -1.415 H9 WDW 27 WDW H10 H10 H 0 1 N N N -14.184 11.515 20.662 -1.210 1.376 -0.046 H10 WDW 28 WDW H11 H11 H 0 1 N N N -11.955 10.736 18.931 -4.007 -1.722 -0.470 H11 WDW 29 WDW H12 H12 H 0 1 N N N -11.119 12.226 18.374 -4.386 -0.225 -1.362 H12 WDW 30 WDW H13 H13 H 0 1 N N N -13.605 17.118 27.097 5.931 0.223 1.729 H13 WDW 31 WDW H14 H14 H 0 1 N N N -12.869 15.616 27.751 5.985 -1.215 0.682 H14 WDW 32 WDW H15 H15 H 0 1 N N N -11.905 17.130 27.674 6.434 0.379 0.029 H15 WDW 33 WDW H16 H16 H 0 1 N N N -10.458 15.493 21.429 -0.163 1.197 -1.133 H16 WDW 34 # 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 WDW C3 C4 SING N N 1 WDW C3 C2 SING N N 2 WDW C4 C5 DOUB N N 3 WDW C2 N1 SING N N 4 WDW C5 C6 SING N N 5 WDW N1 C6 SING N N 6 WDW N1 C16 SING N N 7 WDW O18 C16 DOUB N N 8 WDW C16 C13 SING N N 9 WDW C13 N9 SING Y N 10 WDW C13 C11 DOUB Y N 11 WDW N9 C7 SING Y N 12 WDW C11 C8 SING Y N 13 WDW C7 C10 SING Y N 14 WDW C7 C8 DOUB Y N 15 WDW C10 C14 DOUB Y N 16 WDW C8 C12 SING Y N 17 WDW C14 C15 SING Y N 18 WDW C12 C15 DOUB Y N 19 WDW C15 C17 SING N N 20 WDW C14 H1 SING N N 21 WDW C10 H2 SING N N 22 WDW C12 H3 SING N N 23 WDW C11 H4 SING N N 24 WDW C4 H5 SING N N 25 WDW C5 H6 SING N N 26 WDW C3 H7 SING N N 27 WDW C3 H8 SING N N 28 WDW C6 H9 SING N N 29 WDW C6 H10 SING N N 30 WDW C2 H11 SING N N 31 WDW C2 H12 SING N N 32 WDW C17 H13 SING N N 33 WDW C17 H14 SING N N 34 WDW C17 H15 SING N N 35 WDW N9 H16 SING N N 36 # 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 WDW SMILES ACDLabs 12.01 "O=C(c2cc1cc(ccc1n2)C)N3CC=CCC3" WDW InChI InChI 1.03 "InChI=1S/C15H16N2O/c1-11-5-6-13-12(9-11)10-14(16-13)15(18)17-7-3-2-4-8-17/h2-3,5-6,9-10,16H,4,7-8H2,1H3" WDW InChIKey InChI 1.03 QRPYFEVBXZYSAL-UHFFFAOYSA-N WDW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3" WDW SMILES CACTVS 3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC=CC3" WDW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3" WDW SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC=CC3" # 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 WDW "SYSTEMATIC NAME" ACDLabs 12.01 "3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone" WDW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,6-dihydro-2H-pyridin-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 WDW "Create component" 2014-09-22 PDBJ WDW "Initial release" 2015-04-15 RCSB #