data_SKA # _chem_comp.id SKA _chem_comp.name "7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl2 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SK&F 64139" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 202.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SKA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YZ3 _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 SKA CL4 CL4 CL 0 0 N N N 26.683 41.443 16.484 -1.229 -1.985 0.047 CL4 SKA 1 SKA C4 C4 C 0 1 Y N N 27.258 43.076 16.437 -0.575 -0.377 0.013 C4 SKA 2 SKA C5 C5 C 0 1 Y N N 27.886 43.615 17.559 0.799 -0.190 0.004 C5 SKA 3 SKA C11 C11 C 0 1 N N N 28.074 42.807 18.846 1.696 -1.399 0.026 C11 SKA 4 SKA N10 N10 N 0 1 N N N 29.106 43.407 19.711 3.035 -1.061 -0.462 N10 SKA 5 SKA C9 C9 C 0 1 N N N 28.818 44.824 19.975 3.525 0.039 0.381 C9 SKA 6 SKA C8 C8 C 0 1 N N N 29.042 45.615 18.684 2.804 1.326 -0.022 C8 SKA 7 SKA C6 C6 C 0 1 Y N N 28.332 44.936 17.508 1.314 1.089 -0.017 C6 SKA 8 SKA C1 C1 C 0 1 Y N N 28.152 45.697 16.360 0.461 2.180 -0.035 C1 SKA 9 SKA C2 C2 C 0 1 Y N N 27.524 45.151 15.243 -0.907 1.994 -0.032 C2 SKA 10 SKA C3 C3 C 0 1 Y N N 27.076 43.837 15.282 -1.427 0.712 -0.011 C3 SKA 11 SKA CL3 CL3 CL 0 0 N N N 26.302 43.192 13.876 -3.146 0.472 -0.008 CL3 SKA 12 SKA H111 1H11 H 0 0 N N N 28.396 41.791 18.574 1.268 -2.174 -0.610 H111 SKA 13 SKA H112 2H11 H 0 0 N N N 27.120 42.784 19.394 1.770 -1.773 1.047 H112 SKA 14 SKA H10 H10 H 0 1 N N N 29.128 42.913 20.580 3.624 -1.858 -0.270 H10 SKA 15 SKA H91 1H9 H 0 1 N N N 29.482 45.201 20.767 4.599 0.161 0.236 H91 SKA 16 SKA H92 2H9 H 0 1 N N N 27.775 44.937 20.304 3.319 -0.183 1.428 H92 SKA 17 SKA H81 1H8 H 0 1 N N N 30.121 45.655 18.474 3.121 1.623 -1.022 H81 SKA 18 SKA H82 2H8 H 0 1 N N N 28.640 46.631 18.810 3.048 2.117 0.686 H82 SKA 19 SKA H1 H1 H 0 1 N N N 28.501 46.719 16.333 0.868 3.181 -0.051 H1 SKA 20 SKA H2 H2 H 0 1 N N N 27.386 45.746 14.352 -1.570 2.847 -0.047 H2 SKA 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 SKA CL4 C4 SING N N 1 SKA C4 C5 DOUB Y N 2 SKA C4 C3 SING Y N 3 SKA C5 C11 SING N N 4 SKA C5 C6 SING Y N 5 SKA C11 N10 SING N N 6 SKA C11 H111 SING N N 7 SKA C11 H112 SING N N 8 SKA N10 C9 SING N N 9 SKA N10 H10 SING N N 10 SKA C9 C8 SING N N 11 SKA C9 H91 SING N N 12 SKA C9 H92 SING N N 13 SKA C8 C6 SING N N 14 SKA C8 H81 SING N N 15 SKA C8 H82 SING N N 16 SKA C6 C1 DOUB Y N 17 SKA C1 C2 SING Y N 18 SKA C1 H1 SING N N 19 SKA C2 C3 DOUB Y N 20 SKA C2 H2 SING N N 21 SKA C3 CL3 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 SKA SMILES ACDLabs 10.04 "Clc1c(Cl)ccc2c1CNCC2" SKA SMILES_CANONICAL CACTVS 3.341 Clc1ccc2CCNCc2c1Cl SKA SMILES CACTVS 3.341 Clc1ccc2CCNCc2c1Cl SKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1CCNC2)Cl)Cl" SKA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1CCNC2)Cl)Cl" SKA InChI InChI 1.03 "InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2" SKA InChIKey InChI 1.03 WFPUBEDBBOGGIQ-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 SKA "SYSTEMATIC NAME" ACDLabs 10.04 "7,8-dichloro-1,2,3,4-tetrahydroisoquinoline" SKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7,8-dichloro-1,2,3,4-tetrahydroisoquinoline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SKA "Create component" 2005-03-02 RCSB SKA "Modify descriptor" 2011-06-04 RCSB SKA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SKA _pdbx_chem_comp_synonyms.name "SK&F 64139" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##