data_4TU # _chem_comp.id 4TU _chem_comp.name 5-chloranyl-2,3-dihydroindole-1-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-04 _chem_comp.pdbx_modified_date 2016-07-29 _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 196.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TU _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 5g42 _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 4TU C1 C1 C 0 1 Y N N -27.021 6.020 -13.277 0.145 -1.271 0.012 C1 4TU 1 4TU C2 C2 C 0 1 Y N N -26.821 7.384 -13.430 1.523 -1.327 0.012 C2 4TU 2 4TU C3 C3 C 0 1 Y N N -28.644 7.507 -14.997 1.625 1.065 -0.004 C3 4TU 3 4TU C4 C4 C 0 1 Y N N -28.840 6.155 -14.830 0.245 1.125 -0.010 C4 4TU 4 4TU C5 C5 C 0 1 Y N N -28.051 5.422 -13.985 -0.510 -0.038 -0.002 C5 4TU 5 4TU C6 C6 C 0 1 Y N N -27.636 8.112 -14.281 2.267 -0.161 0.004 C6 4TU 6 4TU C7 C7 C 0 1 N N N -28.097 3.063 -13.119 -2.856 -0.692 -0.004 C7 4TU 7 4TU C8 C8 C 0 1 N N N -29.862 5.339 -15.519 -0.696 2.309 -0.018 C8 4TU 8 4TU C9 C9 C 0 1 N N N -29.524 3.942 -15.009 -2.102 1.686 -0.023 C9 4TU 9 4TU N10 N1 N 0 1 N N N -28.452 4.069 -14.034 -1.881 0.238 -0.009 N10 4TU 10 4TU N11 N2 N 0 1 N N N -28.788 1.876 -13.277 -4.147 -0.315 0.092 N11 4TU 11 4TU O12 O1 O 0 1 N N N -27.233 3.147 -12.252 -2.572 -1.872 -0.084 O12 4TU 12 4TU CL1 CL1 CL 0 0 N N N -27.438 9.815 -14.509 4.001 -0.235 0.011 CL1 4TU 13 4TU H1 H1 H 0 1 N N N -26.389 5.438 -12.622 -0.431 -2.185 0.019 H1 4TU 14 4TU H2 H2 H 0 1 N N N -26.030 7.878 -12.886 2.022 -2.285 0.019 H2 4TU 15 4TU H3 H3 H 0 1 N N N -29.264 8.078 -15.672 2.204 1.976 -0.011 H3 4TU 16 4TU H4 H4 H 0 1 N N N -29.759 5.404 -16.612 -0.554 2.920 0.874 H4 4TU 17 4TU H5 H5 H 0 1 N N N -30.409 3.493 -14.535 -2.652 1.988 0.868 H5 4TU 18 4TU H6 H6 H 0 1 N N N -28.582 1.095 -12.687 -4.844 -0.986 0.169 H6 4TU 19 4TU H7 H7 H 0 1 N N N -29.494 1.798 -13.981 -4.379 0.627 0.083 H7 4TU 20 4TU H8 H8 H 0 1 N N N -30.880 5.639 -15.228 -0.540 2.904 -0.917 H8 4TU 21 4TU H9 H9 H 0 1 N N N -29.195 3.308 -15.846 -2.643 1.983 -0.922 H9 4TU 22 # 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 4TU C8 C9 SING N N 1 4TU C8 C4 SING N N 2 4TU C9 N10 SING N N 3 4TU C3 C4 DOUB Y N 4 4TU C3 C6 SING Y N 5 4TU C4 C5 SING Y N 6 4TU CL1 C6 SING N N 7 4TU C6 C2 DOUB Y N 8 4TU N10 C5 SING N N 9 4TU N10 C7 SING N N 10 4TU C5 C1 DOUB Y N 11 4TU C2 C1 SING Y N 12 4TU N11 C7 SING N N 13 4TU C7 O12 DOUB N N 14 4TU C1 H1 SING N N 15 4TU C2 H2 SING N N 16 4TU C3 H3 SING N N 17 4TU C8 H4 SING N N 18 4TU C9 H5 SING N N 19 4TU N11 H6 SING N N 20 4TU N11 H7 SING N N 21 4TU C8 H8 SING N N 22 4TU C9 H9 SING N N 23 # 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 4TU InChI InChI 1.03 "InChI=1S/C9H9ClN2O/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13)" 4TU InChIKey InChI 1.03 BOMYLDVQOSGKAD-UHFFFAOYSA-N 4TU SMILES_CANONICAL CACTVS 3.385 "NC(=O)N1CCc2cc(Cl)ccc12" 4TU SMILES CACTVS 3.385 "NC(=O)N1CCc2cc(Cl)ccc12" 4TU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)CCN2C(=O)N" 4TU SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)CCN2C(=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 4TU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 5-chloranyl-2,3-dihydroindole-1-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TU "Create component" 2016-05-04 EBI 4TU "Other modification" 2016-05-11 EBI 4TU "Other modification" 2016-06-07 EBI 4TU "Initial release" 2016-08-03 RCSB #