data_42J # _chem_comp.id 42J _chem_comp.name "2-(3,4-dichlorophenyl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl2 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-22 _chem_comp.pdbx_modified_date 2015-05-01 _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 190.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42J _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 4XPA _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 42J CL1 CL1 CL 0 0 N N N -60.198 -143.538 27.268 -1.929 -1.925 0.003 CL1 42J 1 42J C6 C1 C 0 1 Y N N -58.479 -143.023 27.273 -0.838 -0.580 -0.122 C6 42J 2 42J C5 C2 C 0 1 Y N N -57.739 -143.080 26.105 -1.316 0.714 -0.001 C5 42J 3 42J CL CL2 CL 0 0 N N N -58.494 -143.671 24.587 -3.007 0.993 0.276 CL 42J 4 42J C4 C3 C 0 1 Y N N -56.408 -142.680 26.106 -0.445 1.784 -0.101 C4 42J 5 42J C3 C4 C 0 1 Y N N -55.825 -142.223 27.282 0.901 1.562 -0.321 C3 42J 6 42J C7 C5 C 0 1 Y N N -57.898 -142.561 28.449 0.511 -0.801 -0.336 C7 42J 7 42J C2 C6 C 0 1 Y N N -56.566 -142.166 28.457 1.378 0.270 -0.441 C2 42J 8 42J C1 C7 C 0 1 N N N -55.936 -141.669 29.739 2.847 0.029 -0.682 C1 42J 9 42J C C8 C 0 1 N N N -54.546 -142.275 29.913 3.568 -0.102 0.661 C 42J 10 42J N N1 N 0 1 N N N -53.543 -141.452 29.218 4.999 -0.337 0.427 N 42J 11 42J H1 H1 H 0 1 N N N -55.828 -142.724 25.196 -0.818 2.793 -0.007 H1 42J 12 42J H2 H2 H 0 1 N N N -54.791 -141.911 27.283 1.581 2.398 -0.399 H2 42J 13 42J H3 H3 H 0 1 N N N -58.482 -142.509 29.356 0.885 -1.810 -0.426 H3 42J 14 42J H4 H4 H 0 1 N N N -55.852 -140.573 29.702 2.975 -0.889 -1.255 H4 42J 15 42J H5 H5 H 0 1 N N N -56.568 -141.960 30.591 3.266 0.867 -1.239 H5 42J 16 42J H6 H6 H 0 1 N N N -54.537 -143.291 29.492 3.440 0.816 1.234 H6 42J 17 42J H7 H7 H 0 1 N N N -54.300 -142.320 30.984 3.149 -0.940 1.218 H7 42J 18 42J H8 H8 H 0 1 N N N -52.637 -141.858 29.338 5.397 0.394 -0.144 H8 42J 19 42J H9 H9 H 0 1 N N N -53.763 -141.411 28.243 5.499 -0.427 1.299 H9 42J 20 # 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 42J CL C5 SING N N 1 42J C5 C4 DOUB Y N 2 42J C5 C6 SING Y N 3 42J C4 C3 SING Y N 4 42J CL1 C6 SING N N 5 42J C6 C7 DOUB Y N 6 42J C3 C2 DOUB Y N 7 42J C7 C2 SING Y N 8 42J C2 C1 SING N N 9 42J N C SING N N 10 42J C1 C SING N N 11 42J C4 H1 SING N N 12 42J C3 H2 SING N N 13 42J C7 H3 SING N N 14 42J C1 H4 SING N N 15 42J C1 H5 SING N N 16 42J C H6 SING N N 17 42J C H7 SING N N 18 42J N H8 SING N N 19 42J N H9 SING N N 20 # 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 42J SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)CCN" 42J InChI InChI 1.03 "InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2" 42J InChIKey InChI 1.03 MQPUAVYKVIHUJP-UHFFFAOYSA-N 42J SMILES_CANONICAL CACTVS 3.385 "NCCc1ccc(Cl)c(Cl)c1" 42J SMILES CACTVS 3.385 "NCCc1ccc(Cl)c(Cl)c1" 42J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CCN)Cl)Cl" 42J SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1CCN)Cl)Cl" # 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 42J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dichlorophenyl)ethanamine" 42J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(3,4-dichlorophenyl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42J "Create component" 2015-01-22 RCSB 42J "Initial release" 2015-05-06 RCSB #