data_ID6 # _chem_comp.id ID6 _chem_comp.name "2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-12 _chem_comp.pdbx_modified_date 2014-04-25 _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 341.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ID6 _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 4CQA _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 ID6 CL CL CL 0 0 N N N 14.164 -30.101 27.690 -5.823 -0.815 1.606 CL ID6 1 ID6 C14 C14 C 0 1 Y N N 15.675 -29.340 28.103 -4.498 -0.465 0.540 C14 ID6 2 ID6 C13 C13 C 0 1 Y N N 15.917 -28.048 27.689 -4.182 0.847 0.237 C13 ID6 3 ID6 C12 C12 C 0 1 Y N N 17.123 -27.453 28.014 -3.127 1.125 -0.612 C12 ID6 4 ID6 C15 C15 C 0 1 Y N N 16.610 -30.044 28.826 -3.756 -1.498 -0.004 C15 ID6 5 ID6 C16 C16 C 0 1 Y N N 17.810 -29.436 29.144 -2.702 -1.219 -0.853 C16 ID6 6 ID6 C11 C11 C 0 1 Y N N 18.082 -28.133 28.751 -2.389 0.092 -1.159 C11 ID6 7 ID6 C10 C10 C 0 1 N N N 19.378 -27.474 29.164 -1.240 0.396 -2.085 C10 ID6 8 ID6 N N N 0 1 Y N N 19.673 -26.213 28.460 -0.008 0.536 -1.304 N ID6 9 ID6 C8 C8 C 0 1 Y N N 19.344 -24.955 28.981 0.832 -0.481 -1.011 C8 ID6 10 ID6 C9 C9 C 0 1 N N N 18.551 -24.805 30.236 0.656 -1.919 -1.425 C9 ID6 11 ID6 C17 C17 C 0 1 Y N N 20.390 -26.081 27.258 0.444 1.705 -0.785 C17 ID6 12 ID6 C18 C18 C 0 1 N N N 20.874 -27.264 26.483 -0.232 3.045 -0.918 C18 ID6 13 ID6 C19 C19 C 0 1 Y N N 20.534 -24.727 27.021 1.607 1.467 -0.127 C19 ID6 14 ID6 C C C 0 1 N N N 21.247 -24.172 25.855 2.429 2.458 0.580 C ID6 15 ID6 O O O 0 1 N N N 21.307 -24.808 24.792 2.023 3.610 0.573 O ID6 16 ID6 C7 C7 C 0 1 Y N N 19.874 -24.008 28.122 1.872 0.020 -0.271 C7 ID6 17 ID6 C4 C4 C 0 1 N N N 19.845 -22.531 28.336 3.006 -0.737 0.257 C4 ID6 18 ID6 O1 O1 O 0 1 N N N 19.119 -22.243 29.454 3.023 -2.062 -0.015 O1 ID6 19 ID6 C5 C5 C 0 1 N N N 18.401 -20.976 29.569 4.126 -2.815 0.495 C5 ID6 20 ID6 C6 C6 C 0 1 N N N 17.115 -21.224 30.263 3.973 -4.282 0.088 C6 ID6 21 ID6 C3 C3 C 0 1 N N N 20.559 -21.585 27.665 4.062 -0.250 1.004 C3 ID6 22 ID6 C2 C2 C 0 1 N N N 21.518 -21.741 26.640 4.323 1.045 1.439 C2 ID6 23 ID6 C1 C1 C 0 1 N N N 21.855 -22.870 25.930 3.637 2.219 1.267 C1 ID6 24 ID6 H13 H13 H 0 1 N N N 15.176 -27.508 27.119 -4.758 1.654 0.664 H13 ID6 25 ID6 H15 H15 H 0 1 N N N 16.409 -31.057 29.141 -4.000 -2.523 0.236 H15 ID6 26 ID6 H12 H12 H 0 1 N N N 17.321 -26.442 27.689 -2.880 2.150 -0.848 H12 ID6 27 ID6 H16 H16 H 0 1 N N N 18.549 -29.985 29.708 -2.122 -2.025 -1.277 H16 ID6 28 ID6 H101 H101 H 0 0 N N N 19.328 -27.262 30.242 -1.125 -0.417 -2.802 H101 ID6 29 ID6 H102 H102 H 0 0 N N N 20.200 -28.178 28.967 -1.439 1.325 -2.619 H102 ID6 30 ID6 H91C H91C H 0 0 N N N 19.233 -24.764 31.098 1.139 -2.081 -2.389 H91C ID6 31 ID6 H92C H92C H 0 0 N N N 17.963 -23.877 30.189 1.108 -2.571 -0.678 H92C ID6 32 ID6 H93C H93C H 0 0 N N N 17.873 -25.664 30.346 -0.407 -2.145 -1.509 H93C ID6 33 ID6 H181 H181 H 0 0 N N N 20.107 -27.564 25.754 -0.921 3.188 -0.085 H181 ID6 34 ID6 H182 H182 H 0 0 N N N 21.801 -27.000 25.952 0.520 3.834 -0.906 H182 ID6 35 ID6 H183 H183 H 0 0 N N N 21.071 -28.098 27.172 -0.784 3.082 -1.857 H183 ID6 36 ID6 H1 H1 H 0 1 N N N 22.737 -22.759 25.317 4.089 3.088 1.724 H1 ID6 37 ID6 H3 H3 H 0 1 N N N 20.363 -20.565 27.960 4.797 -0.987 1.293 H3 ID6 38 ID6 H51C H51C H 0 0 N N N 19.003 -20.260 30.148 5.056 -2.419 0.086 H51C ID6 39 ID6 H52C H52C H 0 0 N N N 18.208 -20.567 28.566 4.146 -2.739 1.582 H52C ID6 40 ID6 H61C H61C H 0 0 N N N 16.561 -20.279 30.358 3.043 -4.677 0.497 H61C ID6 41 ID6 H62C H62C H 0 0 N N N 16.518 -21.942 29.682 3.954 -4.358 -0.999 H62C ID6 42 ID6 H63C H63C H 0 0 N N N 17.312 -21.636 31.264 4.814 -4.856 0.477 H63C ID6 43 ID6 H2 H2 H 0 1 N N N 22.064 -20.847 26.376 5.232 1.144 2.013 H2 ID6 44 # 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 ID6 CL C14 SING N N 1 ID6 C14 C13 SING Y N 2 ID6 C14 C15 DOUB Y N 3 ID6 C13 C12 DOUB Y N 4 ID6 C12 C11 SING Y N 5 ID6 C15 C16 SING Y N 6 ID6 C16 C11 DOUB Y N 7 ID6 C11 C10 SING N N 8 ID6 C10 N SING N N 9 ID6 N C8 SING Y N 10 ID6 N C17 SING Y N 11 ID6 C8 C9 SING N N 12 ID6 C8 C7 DOUB Y N 13 ID6 C17 C18 SING N N 14 ID6 C17 C19 DOUB Y N 15 ID6 C19 C SING N N 16 ID6 C19 C7 SING Y N 17 ID6 C O DOUB N N 18 ID6 C C1 SING N N 19 ID6 C7 C4 SING N N 20 ID6 C4 O1 SING N N 21 ID6 C4 C3 DOUB N N 22 ID6 O1 C5 SING N N 23 ID6 C5 C6 SING N N 24 ID6 C3 C2 SING N N 25 ID6 C2 C1 DOUB N N 26 ID6 C13 H13 SING N N 27 ID6 C15 H15 SING N N 28 ID6 C12 H12 SING N N 29 ID6 C16 H16 SING N N 30 ID6 C10 H101 SING N N 31 ID6 C10 H102 SING N N 32 ID6 C9 H91C SING N N 33 ID6 C9 H92C SING N N 34 ID6 C9 H93C SING N N 35 ID6 C18 H181 SING N N 36 ID6 C18 H182 SING N N 37 ID6 C18 H183 SING N N 38 ID6 C1 H1 SING N N 39 ID6 C3 H3 SING N N 40 ID6 C5 H51C SING N N 41 ID6 C5 H52C SING N N 42 ID6 C6 H61C SING N N 43 ID6 C6 H62C SING N N 44 ID6 C6 H63C SING N N 45 ID6 C2 H2 SING N N 46 # 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 ID6 SMILES ACDLabs 12.01 "Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C" ID6 InChI InChI 1.03 "InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3" ID6 InChIKey InChI 1.03 PTQJXFLYSQXYEP-UHFFFAOYSA-N ID6 SMILES_CANONICAL CACTVS 3.385 "CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12" ID6 SMILES CACTVS 3.385 "CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12" ID6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C" ID6 SMILES "OpenEye OEToolkits" 1.7.6 "CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C" # 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 ID6 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one" ID6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-chlorophenyl)methyl]-4-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ID6 "Create component" 2014-02-12 EBI ID6 "Initial release" 2014-04-30 RCSB #