data_73G # _chem_comp.id 73G _chem_comp.name "butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2018-08-24 _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 261.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73G _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 5GQ7 _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 73G O10 O1 O 0 1 N N N -38.616 13.785 -10.102 1.245 -2.760 0.378 O10 73G 1 73G C8 C1 C 0 1 N N N -37.896 13.698 -11.097 1.723 -1.652 0.260 C8 73G 2 73G C9 C2 C 0 1 N N N -37.214 12.551 -11.538 3.042 -1.318 -0.371 C9 73G 3 73G O11 O2 O 0 1 N N N -38.032 11.390 -11.544 3.842 -2.086 -0.864 O11 73G 4 73G C1 C3 C 0 1 Y N N -36.620 12.925 -12.764 3.153 0.148 -0.263 C1 73G 5 73G C2 C4 C 0 1 Y N N -35.913 12.222 -13.702 4.130 1.061 -0.656 C2 73G 6 73G C3 C5 C 0 1 Y N N -35.403 12.880 -14.838 3.946 2.408 -0.413 C3 73G 7 73G C4 C6 C 0 1 Y N N -35.643 14.263 -14.908 2.796 2.847 0.220 C4 73G 8 73G C5 C7 C 0 1 Y N N -36.353 14.927 -13.927 1.821 1.950 0.615 C5 73G 9 73G C6 C8 C 0 1 Y N N -36.815 14.265 -12.877 1.985 0.592 0.380 C6 73G 10 73G N7 N1 N 0 1 N N N -37.552 14.727 -11.847 1.166 -0.498 0.667 N7 73G 11 73G CA C9 C 0 1 N N N -38.271 15.992 -11.680 -0.136 -0.400 1.330 CA 73G 12 73G C C10 C 0 1 N N N -37.326 17.139 -11.407 -1.216 -0.223 0.294 C 73G 13 73G O O3 O 0 1 N N N -36.204 16.966 -10.972 -0.927 -0.184 -0.879 O 73G 14 73G O12 O4 O 0 1 N N N -37.834 18.371 -11.751 -2.499 -0.110 0.673 O12 73G 15 73G C13 C11 C 0 1 N N N -37.085 19.424 -11.166 -3.485 0.057 -0.379 C13 73G 16 73G C14 C12 C 0 1 N N N -38.127 20.495 -10.944 -4.879 0.168 0.241 C14 73G 17 73G C15 C13 C 0 1 N N N -38.004 20.916 -9.488 -5.918 0.344 -0.867 C15 73G 18 73G C16 C14 C 0 1 N N N -38.846 19.916 -8.659 -7.313 0.455 -0.247 C16 73G 19 73G H3 H3 H 0 1 N N N -35.746 11.163 -13.571 5.027 0.717 -1.150 H3 73G 20 73G H4 H4 H 0 1 N N N -34.860 12.353 -15.609 4.701 3.118 -0.715 H4 73G 21 73G H5 H5 H 0 1 N N N -35.262 14.821 -15.751 2.659 3.902 0.408 H5 73G 22 73G H6 H6 H 0 1 N N N -36.532 15.988 -14.016 0.929 2.307 1.108 H6 73G 23 73G H7 H7 H 0 1 N N N -38.835 16.206 -12.600 -0.324 -1.310 1.899 H7 73G 24 73G H8 H8 H 0 1 N N N -38.969 15.897 -10.836 -0.137 0.457 2.004 H8 73G 25 73G H9 H9 H 0 1 N N N -36.634 19.107 -10.214 -3.265 0.964 -0.943 H9 73G 26 73G H10 H10 H 0 1 N N N -36.296 19.775 -11.847 -3.452 -0.803 -1.048 H10 73G 27 73G H11 H11 H 0 1 N N N -37.938 21.353 -11.606 -5.099 -0.739 0.805 H11 73G 28 73G H12 H12 H 0 1 N N N -39.132 20.095 -11.141 -4.912 1.028 0.910 H12 73G 29 73G H13 H13 H 0 1 N N N -36.951 20.878 -9.171 -5.699 1.251 -1.431 H13 73G 30 73G H14 H14 H 0 1 N N N -38.391 21.937 -9.355 -5.886 -0.516 -1.536 H14 73G 31 73G H15 H15 H 0 1 N N N -38.787 20.182 -7.593 -8.053 0.580 -1.037 H15 73G 32 73G H16 H16 H 0 1 N N N -39.894 19.957 -8.990 -7.532 -0.452 0.317 H16 73G 33 73G H17 H17 H 0 1 N N N -38.455 18.898 -8.805 -7.345 1.315 0.422 H17 73G 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 73G C4 C3 DOUB Y N 1 73G C4 C5 SING Y N 2 73G C3 C2 SING Y N 3 73G C5 C6 DOUB Y N 4 73G C2 C1 DOUB Y N 5 73G C6 C1 SING Y N 6 73G C6 N7 SING N N 7 73G C1 C9 SING N N 8 73G N7 CA SING N N 9 73G N7 C8 SING N N 10 73G O12 C SING N N 11 73G O12 C13 SING N N 12 73G CA C SING N N 13 73G O11 C9 DOUB N N 14 73G C9 C8 SING N N 15 73G C O DOUB N N 16 73G C13 C14 SING N N 17 73G C8 O10 DOUB N N 18 73G C14 C15 SING N N 19 73G C15 C16 SING N N 20 73G C2 H3 SING N N 21 73G C3 H4 SING N N 22 73G C4 H5 SING N N 23 73G C5 H6 SING N N 24 73G CA H7 SING N N 25 73G CA H8 SING N N 26 73G C13 H9 SING N N 27 73G C13 H10 SING N N 28 73G C14 H11 SING N N 29 73G C14 H12 SING N N 30 73G C15 H13 SING N N 31 73G C15 H14 SING N N 32 73G C16 H15 SING N N 33 73G C16 H16 SING N N 34 73G C16 H17 SING N N 35 # 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 73G InChI InChI 1.03 "InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-11-7-5-4-6-10(11)13(17)14(15)18/h4-7H,2-3,8-9H2,1H3" 73G InChIKey InChI 1.03 KSZFFJNYVZVNIQ-UHFFFAOYSA-N 73G SMILES_CANONICAL CACTVS 3.385 "CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12" 73G SMILES CACTVS 3.385 "CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12" 73G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCOC(=O)CN1c2ccccc2C(=O)C1=O" 73G SMILES "OpenEye OEToolkits" 2.0.5 "CCCCOC(=O)CN1c2ccccc2C(=O)C1=O" # 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 73G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73G "Create component" 2016-08-19 PDBJ 73G "Initial release" 2018-08-29 RCSB #