data_11S # _chem_comp.id 11S _chem_comp.name 5-chloro-1H-indole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 151.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11S _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 3FUE _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 11S C8 C8 C 0 1 Y N N 22.482 -3.026 -5.577 3.180 0.588 0.001 C8 11S 1 11S C9 C9 C 0 1 Y N N 22.870 -3.229 -4.255 2.152 1.450 0.001 C9 11S 2 11S C1 C1 C 0 1 Y N N 24.320 0.037 -4.809 0.373 -1.699 0.001 C1 11S 3 11S C2 C2 C 0 1 Y N N 24.935 0.337 -3.604 -0.964 -1.368 0.001 C2 11S 4 11S C3 C3 C 0 1 Y N N 24.899 -0.528 -2.534 -1.365 -0.038 0.000 C3 11S 5 11S C4 C4 C 0 1 Y N N 24.221 -1.753 -2.625 -0.437 0.966 0.000 C4 11S 6 11S C5 C5 C 0 1 Y N N 23.602 -2.066 -3.851 0.923 0.652 0.001 C5 11S 7 11S C6 C6 C 0 1 Y N N 23.650 -1.181 -4.923 1.334 -0.693 0.001 C6 11S 8 11S CL10 CL10 CL 0 0 N N N 25.767 0.142 -1.110 -3.057 0.352 -0.001 CL10 11S 9 11S N7 N7 N 0 1 Y N N 22.965 -1.782 -5.948 2.711 -0.697 -0.004 N7 11S 10 11S H8 H8 H 0 1 N N N 21.914 -3.707 -6.194 4.224 0.867 0.001 H8 11S 11 11S H9 H9 H 0 1 N N N 22.659 -4.098 -3.650 2.218 2.528 0.000 H9 11S 12 11S H1 H1 H 0 1 N N N 24.358 0.728 -5.638 0.674 -2.736 0.002 H1 11S 13 11S H2 H2 H 0 1 N N N 25.458 1.277 -3.502 -1.709 -2.151 0.001 H2 11S 14 11S H4 H4 H 0 1 N N N 24.175 -2.431 -1.786 -0.756 1.998 -0.000 H4 11S 15 11S HN7 HN7 H 0 1 N N N 22.831 -1.373 -6.851 3.266 -1.493 -0.004 HN7 11S 16 # 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 11S N7 C8 SING Y N 1 11S C8 C9 DOUB Y N 2 11S C8 H8 SING N N 3 11S C9 C5 SING Y N 4 11S C9 H9 SING N N 5 11S C6 C1 SING Y N 6 11S C1 C2 DOUB Y N 7 11S C1 H1 SING N N 8 11S C2 C3 SING Y N 9 11S C2 H2 SING N N 10 11S C4 C3 DOUB Y N 11 11S C3 CL10 SING N N 12 11S C5 C4 SING Y N 13 11S C4 H4 SING N N 14 11S C6 C5 DOUB Y N 15 11S N7 C6 SING Y N 16 11S N7 HN7 SING N N 17 # 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 11S SMILES ACDLabs 10.04 "Clc1cc2c(cc1)ncc2" 11S SMILES_CANONICAL CACTVS 3.341 "Clc1ccc2[nH]ccc2c1" 11S SMILES CACTVS 3.341 "Clc1ccc2[nH]ccc2c1" 11S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc[nH]2)cc1Cl" 11S SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc[nH]2)cc1Cl" 11S InChI InChI 1.03 "InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H" 11S InChIKey InChI 1.03 MYTGFBZJLDLWQG-UHFFFAOYSA-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 11S "SYSTEMATIC NAME" ACDLabs 10.04 5-chloro-1H-indole 11S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-1H-indole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11S "Create component" 2009-01-20 RCSB 11S "Modify aromatic_flag" 2011-06-04 RCSB 11S "Modify descriptor" 2011-06-04 RCSB #