data_4UE # _chem_comp.id 4UE _chem_comp.name "ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-28 _chem_comp.pdbx_modified_date 2015-06-12 _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 269.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UE _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 5BOY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4UE C1 C1 C 0 1 Y N N -10.319 26.850 46.344 -2.243 0.521 -0.005 C1 4UE 1 4UE C2 C2 C 0 1 Y N N -9.179 27.645 46.132 -1.786 1.836 0.161 C2 4UE 2 4UE C3 C3 C 0 1 Y N N -8.250 27.793 47.122 -0.451 2.107 0.208 C3 4UE 3 4UE C5 C4 C 0 1 Y N N -9.579 26.355 48.576 0.036 -0.251 -0.076 C5 4UE 4 4UE N7 N1 N 0 1 Y N N -7.697 27.116 49.502 1.855 1.051 0.102 N7 4UE 5 4UE C9 C5 C 0 1 Y N N -9.489 25.838 49.894 1.190 -1.065 -0.164 C9 4UE 6 4UE C10 C6 C 0 1 N N N -7.845 26.074 51.785 3.677 -0.699 -0.094 C10 4UE 7 4UE C14 C7 C 0 1 N N N -6.443 27.080 54.649 7.017 0.852 0.130 C14 4UE 8 4UE C15 C8 C 0 1 Y N N -12.675 26.732 45.420 -4.684 1.140 -0.338 C15 4UE 9 4UE C16 C9 C 0 1 Y N N -11.323 26.670 45.272 -3.696 0.247 -0.060 C16 4UE 10 4UE C18 C10 C 0 1 Y N N -12.292 26.294 43.336 -5.642 -0.764 0.009 C18 4UE 11 4UE C20 C11 C 0 1 N N N -9.784 26.212 43.294 -3.656 -2.230 0.489 C20 4UE 12 4UE O11 O1 O 0 1 N N N -8.410 25.285 52.517 3.937 -1.878 -0.237 O11 4UE 13 4UE O12 O2 O 0 1 N N N -6.794 26.766 52.255 4.673 0.201 0.026 O12 4UE 14 4UE C13 C12 C 0 1 N N N -7.098 27.631 53.383 6.032 -0.308 -0.022 C13 4UE 15 4UE C8 C13 C 0 1 Y N N -8.337 26.320 50.428 2.277 -0.256 -0.054 C8 4UE 16 4UE C6 C14 C 0 1 Y N N -8.438 27.154 48.350 0.480 1.077 0.091 C6 4UE 17 4UE C4 C15 C 0 1 Y N N -10.514 26.200 47.557 -1.336 -0.522 -0.123 C4 4UE 18 4UE N17 N2 N 0 1 Y N N -11.088 26.374 43.944 -4.314 -0.963 0.160 N17 4UE 19 4UE N19 N3 N 0 1 Y N N -13.228 26.501 44.223 -5.853 0.491 -0.282 N19 4UE 20 4UE H1 H1 H 0 1 N N N -9.037 28.140 45.183 -2.499 2.642 0.252 H1 4UE 21 4UE H2 H2 H 0 1 N N N -7.373 28.402 46.956 -0.113 3.125 0.336 H2 4UE 22 4UE H3 H3 H 0 1 N N N -6.829 27.591 49.648 2.433 1.823 0.202 H3 4UE 23 4UE H4 H4 H 0 1 N N N -10.200 25.186 50.380 1.205 -2.137 -0.296 H4 4UE 24 4UE H5 H5 H 0 1 N N N -6.676 27.738 55.499 8.037 0.470 0.094 H5 4UE 25 4UE H6 H6 H 0 1 N N N -6.828 26.070 54.851 6.867 1.565 -0.680 H6 4UE 26 4UE H7 H7 H 0 1 N N N -5.353 27.035 54.508 6.850 1.348 1.087 H7 4UE 27 4UE H8 H8 H 0 1 N N N -13.206 26.932 46.339 -4.548 2.188 -0.560 H8 4UE 28 4UE H9 H9 H 0 1 N N N -12.454 26.092 42.288 -6.406 -1.521 0.112 H9 4UE 29 4UE H10 H10 H 0 1 N N N -8.985 26.330 44.040 -3.321 -2.714 -0.428 H10 4UE 30 4UE H11 H11 H 0 1 N N N -9.721 25.210 42.844 -2.797 -2.037 1.132 H11 4UE 31 4UE H12 H12 H 0 1 N N N -9.668 26.974 42.509 -4.359 -2.881 1.008 H12 4UE 32 4UE H13 H13 H 0 1 N N N -6.713 28.642 53.183 6.200 -0.804 -0.978 H13 4UE 33 4UE H14 H14 H 0 1 N N N -8.188 27.676 53.526 6.182 -1.021 0.788 H14 4UE 34 4UE H15 H15 H 0 1 N N N -11.385 25.579 47.708 -1.686 -1.536 -0.251 H15 4UE 35 # 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 4UE C20 N17 SING N N 1 4UE C18 N17 SING Y N 2 4UE C18 N19 DOUB Y N 3 4UE N17 C16 SING Y N 4 4UE N19 C15 SING Y N 5 4UE C16 C15 DOUB Y N 6 4UE C16 C1 SING N N 7 4UE C2 C1 DOUB Y N 8 4UE C2 C3 SING Y N 9 4UE C1 C4 SING Y N 10 4UE C3 C6 DOUB Y N 11 4UE C4 C5 DOUB Y N 12 4UE C6 C5 SING Y N 13 4UE C6 N7 SING Y N 14 4UE C5 C9 SING Y N 15 4UE N7 C8 SING Y N 16 4UE C9 C8 DOUB Y N 17 4UE C8 C10 SING N N 18 4UE C10 O12 SING N N 19 4UE C10 O11 DOUB N N 20 4UE O12 C13 SING N N 21 4UE C13 C14 SING N N 22 4UE C2 H1 SING N N 23 4UE C3 H2 SING N N 24 4UE N7 H3 SING N N 25 4UE C9 H4 SING N N 26 4UE C14 H5 SING N N 27 4UE C14 H6 SING N N 28 4UE C14 H7 SING N N 29 4UE C15 H8 SING N N 30 4UE C18 H9 SING N N 31 4UE C20 H10 SING N N 32 4UE C20 H11 SING N N 33 4UE C20 H12 SING N N 34 4UE C13 H13 SING N N 35 4UE C13 H14 SING N N 36 4UE C4 H15 SING N N 37 # 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 4UE SMILES ACDLabs 12.01 "c1(cc2cc(nc2cc1)C(OCC)=O)c3cncn3C" 4UE InChI InChI 1.03 "InChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-6-10(4-5-12(11)17-13)14-8-16-9-18(14)2/h4-9,17H,3H2,1-2H3" 4UE InChIKey InChI 1.03 FOLNSFQIWULSJC-UHFFFAOYSA-N 4UE SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)c3cncn3C" 4UE SMILES CACTVS 3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)c3cncn3C" 4UE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1cc2cc(ccc2[nH]1)c3cncn3C" 4UE SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1cc2cc(ccc2[nH]1)c3cncn3C" # 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 4UE "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate" 4UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 5-(3-methylimidazol-4-yl)-1H-indole-2-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 4UE "Create component" 2015-05-28 RCSB 4UE "Initial release" 2015-06-17 RCSB #