data_C9E # _chem_comp.id C9E _chem_comp.name "Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-23 _chem_comp.pdbx_modified_date 2018-03-02 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9E _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 6F20 _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 C9E C1 C1 C 0 1 Y N N 3.118 -9.064 -16.596 2.401 -0.411 0.003 C1 C9E 1 C9E C2 C2 C 0 1 N N N -3.042 -8.675 -14.640 -4.907 -0.375 0.001 C2 C9E 2 C9E C3 C3 C 0 1 N N N -2.585 -7.876 -15.855 -3.688 0.549 -0.000 C3 C9E 3 C9E C7 C4 C 0 1 Y N N 1.383 -9.829 -15.307 1.608 1.744 -0.002 C7 C9E 4 C9E C8 C5 C 0 1 Y N N 1.000 -8.155 -17.323 -0.031 -0.331 0.002 C8 C9E 5 C9E C9 C6 C 0 1 Y N N 1.695 -8.998 -16.442 1.208 0.341 0.002 C9 C9E 6 C9E C10 C7 C 0 1 Y N N 2.580 -10.381 -14.843 2.954 1.766 -0.002 C10 C9E 7 C9E N1 N1 N 0 1 Y N N 3.875 -8.455 -17.524 2.347 -1.734 0.001 N1 C9E 8 C9E N2 N2 N 0 1 Y N N 3.595 -9.906 -15.637 3.441 0.489 0.001 N2 C9E 9 C9E C5 C8 C 0 1 Y N N 3.186 -7.659 -18.360 1.204 -2.387 -0.002 C5 C9E 10 C9E C6 C9 C 0 1 Y N N 1.800 -7.508 -18.298 -0.012 -1.728 -0.004 C6 C9E 11 C9E C4 C10 C 0 1 N N N -0.501 -7.982 -17.204 -1.304 0.416 0.001 C4 C9E 12 C9E O2 O1 O 0 1 N N N -1.009 -7.266 -18.067 -1.296 1.631 -0.002 O2 C9E 13 C9E O1 O2 O 0 1 N N N -1.167 -7.935 -15.988 -2.475 -0.250 0.001 O1 C9E 14 C9E H1 H1 H 0 1 N N N -4.137 -8.618 -14.554 -4.886 -1.005 -0.888 H1 C9E 15 C9E H2 H2 H 0 1 N N N -2.738 -9.726 -14.757 -4.887 -1.002 0.892 H2 C9E 16 C9E H3 H3 H 0 1 N N N -2.581 -8.258 -13.733 -5.818 0.225 -0.000 H3 C9E 17 C9E H4 H4 H 0 1 N N N -2.894 -6.827 -15.735 -3.708 1.176 -0.891 H4 C9E 18 C9E H5 H5 H 0 1 N N N -3.051 -8.294 -16.759 -3.709 1.180 0.888 H5 C9E 19 C9E H6 H6 H 0 1 N N N 0.401 -9.995 -14.890 0.951 2.600 -0.004 H6 C9E 20 C9E H7 H7 H 0 1 N N N 2.688 -11.059 -14.010 3.559 2.661 -0.004 H7 C9E 21 C9E H8 H8 H 0 1 N N N 4.559 -10.147 -15.526 4.382 0.252 0.002 H8 C9E 22 C9E H9 H9 H 0 1 N N N 3.730 -7.111 -19.115 1.217 -3.467 -0.007 H9 C9E 23 C9E H10 H10 H 0 1 N N N 1.316 -6.871 -19.024 -0.936 -2.287 -0.006 H10 C9E 24 # 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 C9E C5 C6 DOUB Y N 1 C9E C5 N1 SING Y N 2 C9E C6 C8 SING Y N 3 C9E O2 C4 DOUB N N 4 C9E N1 C1 DOUB Y N 5 C9E C8 C4 SING N N 6 C9E C8 C9 DOUB Y N 7 C9E C4 O1 SING N N 8 C9E C1 C9 SING Y N 9 C9E C1 N2 SING Y N 10 C9E C9 C7 SING Y N 11 C9E O1 C3 SING N N 12 C9E C3 C2 SING N N 13 C9E N2 C10 SING Y N 14 C9E C7 C10 DOUB Y N 15 C9E C2 H1 SING N N 16 C9E C2 H2 SING N N 17 C9E C2 H3 SING N N 18 C9E C3 H4 SING N N 19 C9E C3 H5 SING N N 20 C9E C7 H6 SING N N 21 C9E C10 H7 SING N N 22 C9E N2 H8 SING N N 23 C9E C5 H9 SING N N 24 C9E C6 H10 SING N N 25 # 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 C9E InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)" C9E InChIKey InChI 1.03 CKCBQXQNAUHBDX-UHFFFAOYSA-N C9E SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccnc2[nH]ccc12" C9E SMILES CACTVS 3.385 "CCOC(=O)c1ccnc2[nH]ccc12" C9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccnc2c1cc[nH]2" C9E SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccnc2c1cc[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 C9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 1~{H}-pyrrolo[2,3-b]pyridine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9E "Create component" 2017-11-23 EBI C9E "Initial release" 2018-03-07 RCSB #