data_GDW # _chem_comp.id GDW _chem_comp.name "5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _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 336.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GDW _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 6HMD _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 GDW C01 C1 C 0 1 N N N -4.557 -13.433 8.738 5.790 -0.965 1.003 C01 GDW 1 GDW C02 C2 C 0 1 N N N -5.249 -12.265 7.991 4.419 -1.325 0.429 C02 GDW 2 GDW C04 C3 C 0 1 N N N -5.896 -11.155 5.898 4.547 0.358 -1.307 C04 GDW 3 GDW C05 C4 C 0 1 N N N -5.848 -11.071 4.365 4.202 1.826 -1.566 C05 GDW 4 GDW C06 C5 C 0 1 N N N -3.511 -11.910 6.171 2.389 -0.373 -0.487 C06 GDW 5 GDW C07 C6 C 0 1 N N N -2.695 -13.155 5.823 1.559 -0.476 0.794 C07 GDW 6 GDW C09 C7 C 0 1 Y N N -0.757 -12.908 4.276 -0.496 -1.753 0.244 C09 GDW 7 GDW C10 C8 C 0 1 N N N -1.408 -13.235 3.003 0.046 -3.160 0.317 C10 GDW 8 GDW C11 C9 C 0 1 N N N -0.664 -12.706 1.794 -1.114 -4.138 0.523 C11 GDW 9 GDW C12 C10 C 0 1 N N N 0.811 -12.986 1.888 -2.198 -3.924 -0.538 C12 GDW 10 GDW C13 C11 C 0 1 N N N 1.410 -12.566 3.217 -2.795 -2.538 -0.340 C13 GDW 11 GDW C15 C12 C 0 1 Y N N 0.579 -12.599 4.388 -1.821 -1.477 -0.060 C15 GDW 12 GDW C16 C13 C 0 1 Y N N 0.828 -12.372 5.745 -1.967 -0.028 -0.030 C16 GDW 13 GDW C17 C14 C 0 1 N N N 1.814 -12.018 6.752 -2.893 1.113 -0.199 C17 GDW 14 GDW C19 C15 C 0 1 Y N N 1.091 -11.988 8.063 -2.109 2.339 0.037 C19 GDW 15 GDW C20 C16 C 0 1 Y N N 1.539 -11.700 9.328 -2.472 3.677 0.005 C20 GDW 16 GDW C21 C17 C 0 1 Y N N 0.670 -11.749 10.394 -1.470 4.609 0.282 C21 GDW 17 GDW C22 C18 C 0 1 Y N N -0.651 -12.080 10.179 -0.181 4.225 0.573 C22 GDW 18 GDW C23 C19 C 0 1 Y N N -1.123 -12.363 8.884 0.200 2.883 0.609 C23 GDW 19 GDW C24 C20 C 0 1 Y N N -0.250 -12.317 7.825 -0.784 1.941 0.336 C24 GDW 20 GDW C25 C21 C 0 1 Y N N -0.379 -12.551 6.412 -0.710 0.469 0.291 C25 GDW 21 GDW N03 N1 N 0 1 N N N -4.974 -12.212 6.489 3.795 -0.123 -0.140 N03 GDW 22 GDW N08 N2 N 0 1 Y N N -1.332 -12.888 5.499 0.140 -0.594 0.448 N08 GDW 23 GDW O14 O1 O 0 1 N N N 2.563 -12.233 3.239 -3.987 -2.327 -0.409 O14 GDW 24 GDW O18 O2 O 0 1 N N N 2.989 -11.758 6.627 -4.073 1.052 -0.479 O18 GDW 25 GDW H012 H1 H 0 0 N N N -4.813 -13.388 9.807 6.253 -1.857 1.426 H012 GDW 26 GDW H011 H2 H 0 0 N N N -4.900 -14.390 8.319 6.424 -0.568 0.210 H011 GDW 27 GDW H013 H3 H 0 0 N N N -3.467 -13.350 8.618 5.671 -0.213 1.783 H013 GDW 28 GDW H022 H4 H 0 0 N N N -4.902 -11.321 8.436 4.538 -2.077 -0.352 H022 GDW 29 GDW H021 H5 H 0 0 N N N -6.335 -12.361 8.137 3.785 -1.722 1.222 H021 GDW 30 GDW H041 H6 H 0 0 N N N -5.607 -10.176 6.307 4.282 -0.237 -2.181 H041 GDW 31 GDW H042 H7 H 0 0 N N N -6.928 -11.388 6.200 5.616 0.265 -1.114 H042 GDW 32 GDW H051 H8 H 0 0 N N N -6.538 -10.288 4.018 4.738 2.174 -2.449 H051 GDW 33 GDW H053 H9 H 0 0 N N N -4.825 -10.826 4.043 3.129 1.923 -1.731 H053 GDW 34 GDW H052 H10 H 0 0 N N N -6.146 -12.039 3.935 4.493 2.425 -0.704 H052 GDW 35 GDW H061 H11 H 0 0 N N N -3.056 -11.429 7.049 2.313 -1.306 -1.045 H061 GDW 36 GDW H062 H12 H 0 0 N N N -3.476 -11.220 5.315 2.014 0.448 -1.098 H062 GDW 37 GDW H071 H13 H 0 0 N N N -3.166 -13.645 4.958 1.870 -1.355 1.359 H071 GDW 38 GDW H072 H14 H 0 0 N N N -2.717 -13.835 6.687 1.713 0.418 1.399 H072 GDW 39 GDW H101 H15 H 0 0 N N N -2.419 -12.802 3.007 0.563 -3.399 -0.612 H101 GDW 40 GDW H102 H16 H 0 0 N N N -1.478 -14.329 2.918 0.742 -3.239 1.152 H102 GDW 41 GDW H112 H17 H 0 0 N N N -0.818 -11.619 1.727 -0.739 -5.159 0.452 H112 GDW 42 GDW H111 H18 H 0 0 N N N -1.063 -13.189 0.890 -1.544 -3.982 1.512 H111 GDW 43 GDW H122 H19 H 0 0 N N N 0.972 -14.066 1.757 -1.758 -3.996 -1.533 H122 GDW 44 GDW H121 H20 H 0 0 N N N 1.324 -12.438 1.084 -2.977 -4.679 -0.425 H121 GDW 45 GDW H201 H21 H 0 0 N N N 2.574 -11.435 9.487 -3.482 3.984 -0.223 H201 GDW 46 GDW H211 H22 H 0 0 N N N 1.020 -11.530 11.392 -1.713 5.661 0.266 H211 GDW 47 GDW H221 H23 H 0 0 N N N -1.333 -12.123 11.016 0.558 4.985 0.780 H221 GDW 48 GDW H231 H24 H 0 0 N N N -2.161 -12.614 8.725 1.214 2.589 0.838 H231 GDW 49 # # 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 GDW C11 C12 SING N N 1 GDW C11 C10 SING N N 2 GDW C12 C13 SING N N 3 GDW C10 C09 SING N N 4 GDW C13 O14 DOUB N N 5 GDW C13 C15 SING N N 6 GDW C09 C15 DOUB Y N 7 GDW C09 N08 SING Y N 8 GDW C05 C04 SING N N 9 GDW C15 C16 SING Y N 10 GDW N08 C07 SING N N 11 GDW N08 C25 SING Y N 12 GDW C16 C25 DOUB Y N 13 GDW C16 C17 SING N N 14 GDW C07 C06 SING N N 15 GDW C04 N03 SING N N 16 GDW C06 N03 SING N N 17 GDW C25 C24 SING N N 18 GDW N03 C02 SING N N 19 GDW O18 C17 DOUB N N 20 GDW C17 C19 SING N N 21 GDW C24 C19 DOUB Y N 22 GDW C24 C23 SING Y N 23 GDW C02 C01 SING N N 24 GDW C19 C20 SING Y N 25 GDW C23 C22 DOUB Y N 26 GDW C20 C21 DOUB Y N 27 GDW C22 C21 SING Y N 28 GDW C01 H012 SING N N 29 GDW C01 H011 SING N N 30 GDW C01 H013 SING N N 31 GDW C02 H022 SING N N 32 GDW C02 H021 SING N N 33 GDW C04 H041 SING N N 34 GDW C04 H042 SING N N 35 GDW C05 H051 SING N N 36 GDW C05 H053 SING N N 37 GDW C05 H052 SING N N 38 GDW C06 H061 SING N N 39 GDW C06 H062 SING N N 40 GDW C07 H071 SING N N 41 GDW C07 H072 SING N N 42 GDW C10 H101 SING N N 43 GDW C10 H102 SING N N 44 GDW C11 H112 SING N N 45 GDW C11 H111 SING N N 46 GDW C12 H122 SING N N 47 GDW C12 H121 SING N N 48 GDW C20 H201 SING N N 49 GDW C21 H211 SING N N 50 GDW C22 H221 SING N N 51 GDW C23 H231 SING N N 52 # # 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 GDW InChI InChI 1.03 "InChI=1S/C21H24N2O2/c1-3-22(4-2)12-13-23-16-10-7-11-17(24)18(16)19-20(23)14-8-5-6-9-15(14)21(19)25/h5-6,8-9H,3-4,7,10-13H2,1-2H3" GDW InChIKey InChI 1.03 YOZDJVVFWHDNEK-UHFFFAOYSA-N GDW SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13" GDW SMILES CACTVS 3.385 "CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13" GDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)CCn1c2c(c3c1-c4ccccc4C3=O)C(=O)CCC2" GDW SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)CCn1c2c(c3c1-c4ccccc4C3=O)C(=O)CCC2" # _pdbx_chem_comp_identifier.comp_id GDW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GDW "Create component" 2018-09-12 EBI GDW "Initial release" 2019-03-27 RCSB ##