data_LY1 # _chem_comp.id LY1 _chem_comp.name "8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 Cl2 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-26 _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 216.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LY1 _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 1N7I _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 LY1 C1 C1 C 0 1 N N N 28.741 42.988 18.605 -1.343 0.022 1.470 C1 LY1 1 LY1 N1 N1 N 0 1 N N N 30.204 42.962 18.962 -1.107 0.756 2.718 N1 LY1 2 LY1 C2 C2 C 0 1 N N N 30.599 44.097 19.842 -0.636 -0.227 3.703 C2 LY1 3 LY1 C3 C3 C 0 1 N N N 30.578 45.432 19.110 0.680 -0.836 3.255 C3 LY1 4 LY1 C4 C4 C 0 1 N N N 29.182 45.833 18.663 1.460 0.242 2.496 C4 LY1 5 LY1 C4A C4A C 0 1 Y N N 28.728 45.174 17.390 1.160 0.144 1.024 C4A LY1 6 LY1 C5 C5 C 0 1 Y N N 28.533 45.955 16.267 2.220 0.153 0.130 C5 LY1 7 LY1 C6 C6 C 0 1 Y N N 28.115 45.369 15.085 1.988 0.085 -1.228 C6 LY1 8 LY1 C7 C7 C 0 1 Y N N 27.876 43.994 15.005 0.689 0.012 -1.697 C7 LY1 9 LY1 C8 C8 C 0 1 Y N N 28.067 43.160 16.152 -0.365 0.005 -0.806 C8 LY1 10 LY1 C8A C8A C 0 1 Y N N 28.503 43.787 17.346 -0.133 0.060 0.565 C8A LY1 11 LY1 CL1 CL1 CL 0 0 N N N 27.461 43.486 13.690 0.384 -0.063 -3.404 CL1 LY1 12 LY1 CL2 CL2 CL 0 0 N N N 27.799 41.670 16.148 -1.994 -0.080 -1.400 CL2 LY1 13 LY1 HC11 1HC1 H 0 0 N N N 28.118 43.361 19.452 -1.578 -1.014 1.707 HC11 LY1 14 LY1 HC12 2HC1 H 0 0 N N N 28.320 41.959 18.524 -2.190 0.468 0.950 HC12 LY1 15 LY1 HN11 1HN1 H 0 0 N N N 30.785 42.928 18.124 -2.007 1.080 3.038 HN11 LY1 16 LY1 HC21 1HC2 H 0 0 N N N 31.592 43.913 20.315 -1.381 -1.017 3.808 HC21 LY1 17 LY1 HC22 2HC2 H 0 0 N N N 29.968 44.132 20.761 -0.498 0.263 4.666 HC22 LY1 18 LY1 HC31 1HC3 H 0 0 N N N 31.288 45.428 18.250 0.490 -1.685 2.599 HC31 LY1 19 LY1 HC32 2HC3 H 0 0 N N N 31.047 46.234 19.727 1.251 -1.161 4.125 HC32 LY1 20 LY1 HC41 1HC4 H 0 0 N N N 29.104 46.942 18.577 2.529 0.099 2.659 HC41 LY1 21 LY1 HC42 2HC4 H 0 0 N N N 28.445 45.653 19.480 1.167 1.226 2.861 HC42 LY1 22 LY1 HC51 1HC5 H 0 0 N N N 28.710 47.043 16.314 3.233 0.213 0.500 HC51 LY1 23 LY1 HC61 1HC6 H 0 0 N N N 27.971 46.006 14.196 2.817 0.088 -1.921 HC61 LY1 24 # 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 LY1 C1 N1 SING N N 1 LY1 C1 C8A SING N N 2 LY1 C1 HC11 SING N N 3 LY1 C1 HC12 SING N N 4 LY1 N1 C2 SING N N 5 LY1 N1 HN11 SING N N 6 LY1 C2 C3 SING N N 7 LY1 C2 HC21 SING N N 8 LY1 C2 HC22 SING N N 9 LY1 C3 C4 SING N N 10 LY1 C3 HC31 SING N N 11 LY1 C3 HC32 SING N N 12 LY1 C4 C4A SING N N 13 LY1 C4 HC41 SING N N 14 LY1 C4 HC42 SING N N 15 LY1 C4A C5 DOUB Y N 16 LY1 C4A C8A SING Y N 17 LY1 C5 C6 SING Y N 18 LY1 C5 HC51 SING N N 19 LY1 C6 C7 DOUB Y N 20 LY1 C6 HC61 SING N N 21 LY1 C7 C8 SING Y N 22 LY1 C7 CL1 SING N N 23 LY1 C8 C8A DOUB Y N 24 LY1 C8 CL2 SING N N 25 # 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 LY1 SMILES ACDLabs 10.04 "Clc1c2c(ccc1Cl)CCCNC2" LY1 SMILES_CANONICAL CACTVS 3.341 Clc1ccc2CCCNCc2c1Cl LY1 SMILES CACTVS 3.341 Clc1ccc2CCCNCc2c1Cl LY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1CCCNC2)Cl)Cl" LY1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c2c1CCCNC2)Cl)Cl" LY1 InChI InChI 1.03 "InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2" LY1 InChIKey InChI 1.03 IADAQXMUWITWNG-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 LY1 "SYSTEMATIC NAME" ACDLabs 10.04 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine LY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LY1 "Create component" 2002-11-26 RCSB LY1 "Modify descriptor" 2011-06-04 RCSB #