data_E6Q # _chem_comp.id E6Q _chem_comp.name "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 H10 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 246.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6Q _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 6FT7 _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 E6Q C4 C1 C 0 1 Y N N 62.854 64.022 52.400 -3.499 0.907 0.803 C4 E6Q 1 E6Q C5 C2 C 0 1 Y N N 63.927 64.844 50.429 -5.268 -0.508 0.028 C5 E6Q 2 E6Q C6 C3 C 0 1 Y N N 62.934 64.104 51.021 -4.825 0.525 0.834 C6 E6Q 3 E6Q N1 N1 N 0 1 Y N N 64.396 64.529 56.835 0.659 1.910 -0.228 N1 E6Q 4 E6Q C7 C4 C 0 1 Y N N 63.722 64.581 54.680 -1.182 0.659 -0.085 C7 E6Q 5 E6Q C8 C5 C 0 1 Y N N 62.539 64.487 55.542 -0.013 -0.221 0.036 C8 E6Q 6 E6Q N2 N2 N 0 1 N N N 61.085 64.306 59.932 4.622 -0.434 0.070 N2 E6Q 7 E6Q C9 C6 C 0 1 Y N N 64.810 64.593 55.523 -0.707 1.922 -0.237 C9 E6Q 8 E6Q C10 C7 C 0 1 Y N N 63.024 64.473 56.865 1.122 0.626 -0.067 C10 E6Q 9 E6Q C11 C8 C 0 1 Y N N 61.163 64.418 55.304 0.147 -1.592 0.208 C11 E6Q 10 E6Q C12 C9 C 0 1 Y N N 60.281 64.352 56.369 1.415 -2.142 0.277 C12 E6Q 11 E6Q C13 C10 C 0 1 Y N N 62.116 64.406 57.942 2.388 0.067 0.004 C13 E6Q 12 E6Q C14 C11 C 0 1 Y N N 60.749 64.351 57.677 2.536 -1.324 0.177 C14 E6Q 13 E6Q C15 C12 C 0 1 N N N 62.329 64.359 59.392 3.771 0.601 -0.060 C15 E6Q 14 E6Q C1 C13 C 0 1 Y N N 64.752 65.460 52.585 -3.058 -0.795 -0.848 C1 E6Q 15 E6Q C3 C14 C 0 1 Y N N 64.834 65.518 51.209 -4.387 -1.165 -0.812 C3 E6Q 16 E6Q C2 C15 C 0 1 Y N N 63.768 64.700 53.199 -2.606 0.250 -0.043 C2 E6Q 17 E6Q C16 C16 C 0 1 N N N 60.007 64.296 58.960 3.988 -1.567 0.210 C16 E6Q 18 E6Q O1 O1 O 0 1 N N N 63.388 64.365 60.017 4.082 1.767 -0.204 O1 E6Q 19 E6Q H1 H1 H 0 1 N N N 62.077 63.428 52.858 -3.155 1.717 1.429 H1 E6Q 20 E6Q H2 H2 H 0 1 N N N 63.995 64.896 49.352 -6.306 -0.804 0.056 H2 E6Q 21 E6Q H3 H3 H 0 1 N N N 62.213 63.584 50.408 -5.517 1.033 1.488 H3 E6Q 22 E6Q H4 H4 H 0 1 N N N 64.996 64.524 57.635 1.221 2.694 -0.324 H4 E6Q 23 E6Q H5 H5 H 0 1 N N N 65.840 64.645 55.202 -1.318 2.806 -0.349 H5 E6Q 24 E6Q H6 H6 H 0 1 N N N 60.789 64.416 54.291 -0.722 -2.230 0.279 H6 E6Q 25 E6Q H7 H7 H 0 1 N N N 59.219 64.301 56.181 1.534 -3.207 0.410 H7 E6Q 26 E6Q H8 H8 H 0 1 N N N 65.459 66.010 53.188 -2.371 -1.308 -1.504 H8 E6Q 27 E6Q H9 H9 H 0 1 N N N 65.617 66.097 50.742 -4.739 -1.971 -1.439 H9 E6Q 28 E6Q H10 H10 H 0 1 N N N 58.941 64.258 59.128 4.456 -2.533 0.331 H10 E6Q 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 E6Q C5 C6 DOUB Y N 1 E6Q C5 C3 SING Y N 2 E6Q C6 C4 SING Y N 3 E6Q C3 C1 DOUB Y N 4 E6Q C4 C2 DOUB Y N 5 E6Q C1 C2 SING Y N 6 E6Q C2 C7 SING N N 7 E6Q C7 C9 DOUB Y N 8 E6Q C7 C8 SING Y N 9 E6Q C11 C8 DOUB Y N 10 E6Q C11 C12 SING Y N 11 E6Q C9 N1 SING Y N 12 E6Q C8 C10 SING Y N 13 E6Q C12 C14 DOUB Y N 14 E6Q N1 C10 SING Y N 15 E6Q C10 C13 DOUB Y N 16 E6Q C14 C13 SING Y N 17 E6Q C14 C16 SING N N 18 E6Q C13 C15 SING N N 19 E6Q C16 N2 DOUB N N 20 E6Q C15 N2 SING N N 21 E6Q C15 O1 DOUB N N 22 E6Q C4 H1 SING N N 23 E6Q C5 H2 SING N N 24 E6Q C6 H3 SING N N 25 E6Q N1 H4 SING N N 26 E6Q C9 H5 SING N N 27 E6Q C11 H6 SING N N 28 E6Q C12 H7 SING N N 29 E6Q C1 H8 SING N N 30 E6Q C3 H9 SING N N 31 E6Q C16 H10 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 E6Q InChI InChI 1.03 "InChI=1S/C16H10N2O/c19-16-14-11(8-18-16)6-7-12-13(9-17-15(12)14)10-4-2-1-3-5-10/h1-9,17H" E6Q InChIKey InChI 1.03 YJGNZVVUIPDSRL-UHFFFAOYSA-N E6Q SMILES_CANONICAL CACTVS 3.385 "O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12" E6Q SMILES CACTVS 3.385 "O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12" E6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4" E6Q SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=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 E6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "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 E6Q "Create component" 2018-02-21 EBI E6Q "Initial release" 2018-05-16 RCSB #