data_2XR # _chem_comp.id 2XR _chem_comp.name "2-chloro-1-(1H-indol-3-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 193.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PZY _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 2XR CAH CAH C 0 1 N N N 16.289 -2.717 -6.218 2.622 0.736 0.003 CAH 2XR 1 2XR CAI CAI C 0 1 N N N 17.681 -2.314 -6.558 1.376 -0.112 -0.002 CAI 2XR 2 2XR OAJ OAJ O 0 1 N N N 18.331 -3.051 -7.289 1.466 -1.322 -0.006 OAJ 2XR 3 2XR CAN CAN C 0 1 Y N N 18.291 -1.040 -6.060 0.100 0.505 -0.002 CAN 2XR 4 2XR CAO CAO C 0 1 Y N N 19.685 -0.695 -6.111 -1.212 -0.172 -0.000 CAO 2XR 5 2XR CAP CAP C 0 1 Y N N 20.841 -1.374 -6.584 -1.611 -1.506 0.001 CAP 2XR 6 2XR CAQ CAQ C 0 1 Y N N 22.097 -0.779 -6.499 -2.954 -1.815 0.002 CAQ 2XR 7 2XR CAR CAR C 0 1 Y N N 22.228 0.500 -5.935 -3.905 -0.805 0.002 CAR 2XR 8 2XR CAS CAS C 0 1 Y N N 21.098 1.171 -5.471 -3.522 0.519 0.000 CAS 2XR 9 2XR CAK CAK C 0 1 Y N N 19.810 0.563 -5.563 -2.171 0.851 -0.001 CAK 2XR 10 2XR NAL NAL N 0 1 Y N N 18.554 0.984 -5.191 -1.498 2.056 -0.003 NAL 2XR 11 2XR CAM CAM C 0 1 Y N N 17.635 0.049 -5.477 -0.166 1.857 0.003 CAM 2XR 12 2XR H1 H1 H 0 1 N N N 16.000 -3.079 -7.216 2.635 1.368 -0.885 H1 2XR 13 2XR H2 H2 H 0 1 N N N 16.543 -3.573 -5.576 2.633 1.362 0.895 H2 2XR 14 2XR H4 H4 H 0 1 N N N 20.744 -2.360 -7.013 -0.873 -2.294 0.002 H4 2XR 15 2XR H5 H5 H 0 1 N N N 22.969 -1.300 -6.866 -3.267 -2.849 0.003 H5 2XR 16 2XR H6 H6 H 0 1 N N N 23.201 0.962 -5.861 -4.954 -1.059 0.002 H6 2XR 17 2XR H7 H7 H 0 1 N N N 21.197 2.156 -5.040 -4.271 1.297 -0.001 H7 2XR 18 2XR H8 H8 H 0 1 N N N 18.353 1.866 -4.766 -1.926 2.927 -0.004 H8 2XR 19 2XR H9 H9 H 0 1 N N N 16.574 0.124 -5.290 0.580 2.638 0.007 H9 2XR 20 2XR CL1 CL1 CL 0 0 N Y N ? ? ? 4.075 -0.332 0.001 CL1 2XR 21 # 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 2XR OAJ CAI DOUB N N 1 2XR CAP CAQ DOUB Y N 2 2XR CAP CAO SING Y N 3 2XR CAI CAH SING N N 4 2XR CAI CAN SING N N 5 2XR CAQ CAR SING Y N 6 2XR CAO CAN SING Y N 7 2XR CAO CAK DOUB Y N 8 2XR CAN CAM DOUB Y N 9 2XR CAR CAS DOUB Y N 10 2XR CAK CAS SING Y N 11 2XR CAK NAL SING Y N 12 2XR CAM NAL SING Y N 13 2XR CAH H1 SING N N 14 2XR CAH H2 SING N N 15 2XR CAP H4 SING N N 16 2XR CAQ H5 SING N N 17 2XR CAR H6 SING N N 18 2XR CAS H7 SING N N 19 2XR NAL H8 SING N N 20 2XR CAM H9 SING N N 21 2XR CAH CL1 SING N N 22 # 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 2XR SMILES ACDLabs 12.01 "ClCC(=O)c2c1ccccc1nc2" 2XR InChI InChI 1.03 "InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2" 2XR InChIKey InChI 1.03 LLZQFAXTCYDVTR-UHFFFAOYSA-N 2XR SMILES_CANONICAL CACTVS 3.385 "ClCC(=O)c1c[nH]c2ccccc12" 2XR SMILES CACTVS 3.385 "ClCC(=O)c1c[nH]c2ccccc12" 2XR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C(=O)CCl" 2XR SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C(=O)CCl" # 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 2XR "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-1-(1H-indol-3-yl)ethanone" 2XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-1-(1H-indol-3-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XR "Create component" 2014-04-08 RCSB 2XR "Initial release" 2014-09-10 RCSB #