data_E6W # _chem_comp.id E6W _chem_comp.name "2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-21 _chem_comp.pdbx_modified_date 2018-05-11 _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 325.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6W _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 6FT9 _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 E6W C4 C1 C 0 1 Y N N 35.959 29.930 79.119 -0.643 0.955 -0.032 C4 E6W 1 E6W C5 C2 C 0 1 Y N N 35.934 30.949 78.071 0.692 0.345 -0.006 C5 E6W 2 E6W C6 C3 C 0 1 Y N N 35.945 30.681 76.602 1.991 1.058 -0.020 C6 E6W 3 E6W N1 N1 N 0 1 N N N 36.294 29.176 83.664 -5.213 0.151 -0.035 N1 E6W 4 E6W C7 C4 C 0 1 Y N N 34.836 30.983 75.819 2.856 0.915 -1.104 C7 E6W 5 E6W C8 C5 C 0 1 Y N N 34.872 30.797 74.444 4.064 1.582 -1.111 C8 E6W 6 E6W C9 C6 C 0 1 Y N N 36.007 30.305 73.837 4.417 2.391 -0.046 C9 E6W 7 E6W C10 C7 C 0 1 Y N N 37.111 29.985 74.606 3.563 2.537 1.032 C10 E6W 8 E6W C11 C8 C 0 1 Y N N 37.082 30.162 75.979 2.350 1.879 1.048 C11 E6W 9 E6W C12 C9 C 0 1 Y N N 35.916 32.107 78.777 0.506 -1.002 0.034 C12 E6W 10 E6W C13 C10 C 0 1 Y N N 35.933 30.609 80.356 -1.565 -0.125 -0.004 C13 E6W 11 E6W C14 C11 C 0 1 Y N N 36.055 29.878 81.540 -2.923 0.147 -0.021 C14 E6W 12 E6W C15 C12 C 0 1 N N N 36.107 30.297 82.949 -4.155 -0.680 -0.003 C15 E6W 13 E6W BR BR1 BR 0 0 N N N 36.200 33.782 78.043 1.890 -2.289 0.082 BR E6W 14 E6W N N2 N 0 1 Y N N 35.881 31.954 80.115 -0.830 -1.287 0.036 N E6W 15 E6W C3 C13 C 0 1 Y N N 36.067 28.545 79.090 -1.101 2.268 -0.080 C3 E6W 16 E6W C2 C14 C 0 1 Y N N 36.167 27.833 80.270 -2.459 2.531 -0.101 C2 E6W 17 E6W C1 C15 C 0 1 Y N N 36.184 28.497 81.489 -3.374 1.482 -0.065 C1 E6W 18 E6W O O1 O 0 1 N N N 36.006 31.425 83.418 -4.201 -1.894 0.035 O E6W 19 E6W C C16 C 0 1 N N N 36.394 27.966 82.873 -4.843 1.404 -0.073 C E6W 20 E6W H1 H1 H 0 1 N N N 33.940 31.365 76.285 2.581 0.283 -1.936 H1 E6W 21 E6W H2 H2 H 0 1 N N N 34.006 31.039 73.847 4.735 1.472 -1.950 H2 E6W 22 E6W H3 H3 H 0 1 N N N 36.034 30.170 72.766 5.364 2.911 -0.056 H3 E6W 23 E6W H4 H4 H 0 1 N N N 38.000 29.595 74.133 3.844 3.170 1.861 H4 E6W 24 E6W H5 H5 H 0 1 N N N 37.945 29.897 76.572 1.684 1.993 1.891 H5 E6W 25 E6W H6 H6 H 0 1 N N N 35.827 32.682 80.799 -1.206 -2.181 0.060 H6 E6W 26 E6W H7 H7 H 0 1 N N N 36.073 28.024 78.144 -0.394 3.084 -0.101 H7 E6W 27 E6W H8 H8 H 0 1 N N N 36.232 26.755 80.244 -2.810 3.551 -0.138 H8 E6W 28 E6W H9 H9 H 0 1 N N N 36.573 26.951 83.196 -5.513 2.250 -0.112 H9 E6W 29 # 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 E6W C9 C8 DOUB Y N 1 E6W C9 C10 SING Y N 2 E6W C8 C7 SING Y N 3 E6W C10 C11 DOUB Y N 4 E6W C7 C6 DOUB Y N 5 E6W C11 C6 SING Y N 6 E6W C6 C5 SING N N 7 E6W BR C12 SING N N 8 E6W C5 C12 DOUB Y N 9 E6W C5 C4 SING Y N 10 E6W C12 N SING Y N 11 E6W C3 C4 DOUB Y N 12 E6W C3 C2 SING Y N 13 E6W C4 C13 SING Y N 14 E6W N C13 SING Y N 15 E6W C2 C1 DOUB Y N 16 E6W C13 C14 DOUB Y N 17 E6W C1 C14 SING Y N 18 E6W C1 C SING N N 19 E6W C14 C15 SING N N 20 E6W C N1 DOUB N N 21 E6W C15 O DOUB N N 22 E6W C15 N1 SING N N 23 E6W C7 H1 SING N N 24 E6W C8 H2 SING N N 25 E6W C9 H3 SING N N 26 E6W C10 H4 SING N N 27 E6W C11 H5 SING N N 28 E6W N H6 SING N N 29 E6W C3 H7 SING N N 30 E6W C2 H8 SING N N 31 E6W C H9 SING N N 32 # 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 E6W InChI InChI 1.03 "InChI=1S/C16H9BrN2O/c17-15-12(9-4-2-1-3-5-9)11-7-6-10-8-18-16(20)13(10)14(11)19-15/h1-8,19H" E6W InChIKey InChI 1.03 VKVBXHZFKDKMDA-UHFFFAOYSA-N E6W SMILES_CANONICAL CACTVS 3.385 "Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4" E6W SMILES CACTVS 3.385 "Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4" E6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c3ccc4c(c3[nH]c2Br)C(=O)N=C4" E6W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c3ccc4c(c3[nH]c2Br)C(=O)N=C4" # 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 E6W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-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 E6W "Create component" 2018-02-21 EBI E6W "Initial release" 2018-05-16 RCSB #