data_4UM # _chem_comp.id 4UM _chem_comp.name "ethyl 5-carbamoyl-1H-indole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-29 _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 232.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UM _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 5BOT _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 4UM C10 C1 C 0 1 N N N -7.107 27.426 52.336 2.907 -0.666 -0.003 C10 4UM 1 4UM C11 C2 C 0 1 N N N -11.083 27.488 46.010 -4.514 -0.286 0.000 C11 4UM 2 4UM C16 C3 C 0 1 N N N -7.270 27.580 54.709 5.224 -0.089 0.003 C16 4UM 3 4UM C17 C4 C 0 1 N N N -6.692 26.480 55.605 6.116 1.154 0.004 C17 4UM 4 4UM C1 C5 C 0 1 Y N N -9.140 27.381 49.249 -0.758 -0.499 0.002 C1 4UM 5 4UM C2 C6 C 0 1 Y N N -8.035 28.182 48.890 -0.416 0.870 -0.002 C2 4UM 6 4UM C3 C7 C 0 1 Y N N -8.943 26.971 50.605 0.456 -1.229 0.002 C3 4UM 7 4UM C4 C8 C 0 1 Y N N -10.140 27.155 48.297 -2.103 -0.878 0.001 C4 4UM 8 4UM N5 N1 N 0 1 Y N N -7.216 28.259 49.982 0.954 0.949 -0.004 N5 4UM 9 4UM C6 C9 C 0 1 Y N N -7.950 28.737 47.616 -1.423 1.834 -0.002 C6 4UM 10 4UM C7 C10 C 0 1 Y N N -7.755 27.514 51.017 1.476 -0.331 -0.002 C7 4UM 11 4UM C8 C11 C 0 1 Y N N -10.028 27.706 47.022 -3.089 0.102 0.002 C8 4UM 12 4UM C9 C12 C 0 1 Y N N -8.931 28.511 46.698 -2.733 1.459 0.002 C9 4UM 13 4UM O12 O1 O 0 1 N N N -7.746 27.006 53.452 3.830 0.317 -0.002 O12 4UM 14 4UM O13 O2 O 0 1 N N N -5.964 27.822 52.444 3.258 -1.830 -0.000 O13 4UM 15 4UM N14 N2 N 0 1 N N N -12.283 28.081 46.171 -5.470 0.663 0.002 N14 4UM 16 4UM O15 O3 O 0 1 N N N -10.887 26.769 45.051 -4.823 -1.462 -0.002 O15 4UM 17 4UM H1 H1 H 0 1 N N N -6.488 28.324 54.496 5.432 -0.685 -0.886 H1 4UM 18 4UM H2 H2 H 0 1 N N N -8.109 28.068 55.227 5.427 -0.682 0.895 H2 4UM 19 4UM H3 H3 H 0 1 N N N -6.337 26.923 56.547 7.163 0.850 0.007 H3 4UM 20 4UM H4 H4 H 0 1 N N N -7.472 25.735 55.821 5.914 1.747 -0.888 H4 4UM 21 4UM H5 H5 H 0 1 N N N -5.852 25.992 55.090 5.908 1.750 0.892 H5 4UM 22 4UM H6 H6 H 0 1 N N N -9.605 26.351 51.192 0.554 -2.304 0.004 H6 4UM 23 4UM H7 H7 H 0 1 N N N -11.000 26.553 48.551 -2.375 -1.923 -0.002 H7 4UM 24 4UM H8 H8 H 0 1 N N N -6.360 28.774 50.026 1.471 1.770 -0.007 H8 4UM 25 4UM H9 H9 H 0 1 N N N -7.101 29.351 47.354 -1.163 2.882 -0.004 H9 4UM 26 4UM H10 H10 H 0 1 N N N -8.861 28.955 45.716 -3.505 2.214 0.001 H10 4UM 27 4UM H11 H11 H 0 1 N N N -13.010 27.929 45.501 -5.223 1.601 0.003 H11 4UM 28 4UM H12 H12 H 0 1 N N N -12.446 28.673 46.960 -6.406 0.408 0.000 H12 4UM 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 4UM O15 C11 DOUB N N 1 4UM C11 N14 SING N N 2 4UM C11 C8 SING N N 3 4UM C9 C8 DOUB Y N 4 4UM C9 C6 SING Y N 5 4UM C8 C4 SING Y N 6 4UM C6 C2 DOUB Y N 7 4UM C4 C1 DOUB Y N 8 4UM C2 C1 SING Y N 9 4UM C2 N5 SING Y N 10 4UM C1 C3 SING Y N 11 4UM N5 C7 SING Y N 12 4UM C3 C7 DOUB Y N 13 4UM C7 C10 SING N N 14 4UM C10 O13 DOUB N N 15 4UM C10 O12 SING N N 16 4UM O12 C16 SING N N 17 4UM C16 C17 SING N N 18 4UM C16 H1 SING N N 19 4UM C16 H2 SING N N 20 4UM C17 H3 SING N N 21 4UM C17 H4 SING N N 22 4UM C17 H5 SING N N 23 4UM C3 H6 SING N N 24 4UM C4 H7 SING N N 25 4UM N5 H8 SING N N 26 4UM C6 H9 SING N N 27 4UM C9 H10 SING N N 28 4UM N14 H11 SING N N 29 4UM N14 H12 SING N N 30 # 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 4UM SMILES ACDLabs 12.01 "C(=O)(OCC)c1cc2c(n1)ccc(C(N)=O)c2" 4UM InChI InChI 1.03 "InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)" 4UM InChIKey InChI 1.03 HNSDWMLOQWSYEZ-UHFFFAOYSA-N 4UM SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=O" 4UM SMILES CACTVS 3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=O" 4UM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1cc2cc(ccc2[nH]1)C(=O)N" 4UM SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1cc2cc(ccc2[nH]1)C(=O)N" # 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 4UM "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 5-carbamoyl-1H-indole-2-carboxylate" 4UM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 5-aminocarbonyl-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 4UM "Create component" 2015-05-29 RCSB 4UM "Initial release" 2015-06-17 RCSB #