data_EQ2 # _chem_comp.id EQ2 _chem_comp.name "1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-07 _chem_comp.pdbx_modified_date 2018-08-31 _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 254.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQ2 _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 6G7Y _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 EQ2 C1 C1 C 0 1 N N N -47.465 3.753 86.413 2.812 3.100 -0.006 C1 EQ2 1 EQ2 C2 C2 C 0 1 N N N -48.474 2.867 85.764 1.378 2.634 -0.000 C2 EQ2 2 EQ2 O1 O1 O 0 1 N N N -48.742 2.959 84.575 0.477 3.444 0.005 O1 EQ2 3 EQ2 C3 C3 C 0 1 Y N N -49.166 1.868 86.613 1.073 1.193 -0.000 C3 EQ2 4 EQ2 N1 N1 N 0 1 Y N N -49.671 0.815 85.971 2.061 0.311 -0.000 N1 EQ2 5 EQ2 C4 C4 C 0 1 Y N N -50.360 -0.119 86.636 1.842 -0.996 -0.000 C4 EQ2 6 EQ2 C5 C5 C 0 1 N N N -50.980 -1.242 85.825 2.991 -1.926 0.000 C5 EQ2 7 EQ2 O2 O2 O 0 1 N N N -51.619 -2.071 86.481 4.249 -1.444 0.001 O2 EQ2 8 EQ2 O3 O3 O 0 1 N N N -50.921 -1.191 84.544 2.802 -3.126 0.000 O3 EQ2 9 EQ2 C6 C6 C 0 1 Y N N -50.544 -0.054 88.004 0.542 -1.508 -0.000 C6 EQ2 10 EQ2 C7 C7 C 0 1 Y N N -50.023 1.021 88.707 -0.529 -0.622 -0.000 C7 EQ2 11 EQ2 C8 C8 C 0 1 Y N N -50.023 1.418 90.094 -1.993 -0.770 -0.000 C8 EQ2 12 EQ2 C9 C9 C 0 1 Y N N -50.549 0.875 91.265 -2.851 -1.868 -0.000 C9 EQ2 13 EQ2 C10 C10 C 0 1 Y N N -50.362 1.550 92.447 -4.215 -1.671 -0.001 C10 EQ2 14 EQ2 C11 C11 C 0 1 Y N N -49.651 2.747 92.488 -4.736 -0.386 -0.001 C11 EQ2 15 EQ2 C12 C12 C 0 1 Y N N -49.125 3.313 91.353 -3.899 0.709 -0.001 C12 EQ2 16 EQ2 C13 C13 C 0 1 Y N N -49.322 2.637 90.154 -2.519 0.531 -0.001 C13 EQ2 17 EQ2 N2 N2 N 0 1 Y N N -48.897 2.977 88.881 -1.465 1.428 -0.001 N2 EQ2 18 EQ2 C14 C14 C 0 1 Y N N -49.317 2.017 87.999 -0.268 0.762 0.005 C14 EQ2 19 EQ2 H1 H1 H 0 1 N N N -47.049 4.445 85.666 3.152 3.213 -1.035 H1 EQ2 20 EQ2 H2 H2 H 0 1 N N N -47.946 4.328 87.218 2.884 4.058 0.508 H2 EQ2 21 EQ2 H3 H3 H 0 1 N N N -46.655 3.139 86.835 3.435 2.365 0.504 H3 EQ2 22 EQ2 H4 H4 H 0 1 N N N -52.063 -2.669 85.891 4.968 -2.091 0.001 H4 EQ2 23 EQ2 H5 H5 H 0 1 N N N -51.088 -0.832 88.520 0.372 -2.574 -0.001 H5 EQ2 24 EQ2 H6 H6 H 0 1 N N N -51.093 -0.058 91.244 -2.448 -2.870 -0.001 H6 EQ2 25 EQ2 H7 H7 H 0 1 N N N -50.773 1.146 93.360 -4.881 -2.522 -0.001 H7 EQ2 26 EQ2 H8 H8 H 0 1 N N N -49.510 3.243 93.437 -5.806 -0.243 -0.001 H8 EQ2 27 EQ2 H9 H9 H 0 1 N N N -48.581 4.245 91.390 -4.315 1.705 -0.001 H9 EQ2 28 EQ2 H10 H10 H 0 1 N N N -48.369 3.792 88.644 -1.560 2.394 -0.001 H10 EQ2 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 EQ2 O3 C5 DOUB N N 1 EQ2 O1 C2 DOUB N N 2 EQ2 C2 C1 SING N N 3 EQ2 C2 C3 SING N N 4 EQ2 C5 O2 SING N N 5 EQ2 C5 C4 SING N N 6 EQ2 N1 C3 DOUB Y N 7 EQ2 N1 C4 SING Y N 8 EQ2 C3 C14 SING Y N 9 EQ2 C4 C6 DOUB Y N 10 EQ2 C14 C7 DOUB Y N 11 EQ2 C14 N2 SING Y N 12 EQ2 C6 C7 SING Y N 13 EQ2 C7 C8 SING Y N 14 EQ2 N2 C13 SING Y N 15 EQ2 C8 C13 DOUB Y N 16 EQ2 C8 C9 SING Y N 17 EQ2 C13 C12 SING Y N 18 EQ2 C9 C10 DOUB Y N 19 EQ2 C12 C11 DOUB Y N 20 EQ2 C10 C11 SING Y N 21 EQ2 C1 H1 SING N N 22 EQ2 C1 H2 SING N N 23 EQ2 C1 H3 SING N N 24 EQ2 O2 H4 SING N N 25 EQ2 C6 H5 SING N N 26 EQ2 C9 H6 SING N N 27 EQ2 C10 H7 SING N N 28 EQ2 C11 H8 SING N N 29 EQ2 C12 H9 SING N N 30 EQ2 N2 H10 SING N N 31 # 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 EQ2 InChI InChI 1.03 "InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)" EQ2 InChIKey InChI 1.03 RMLMLEMGHAUXDM-UHFFFAOYSA-N EQ2 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O" EQ2 SMILES CACTVS 3.385 "CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O" EQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2" EQ2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c2c(cc(n1)C(=O)O)c3ccccc3[nH]2" # 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 EQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EQ2 "Create component" 2018-04-07 EBI EQ2 "Initial release" 2018-09-05 RCSB #