data_AUT # _chem_comp.id AUT _chem_comp.name "[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl2 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _chem_comp.pdbx_modified_date 2018-02-23 _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 280.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUT _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 5OTZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AUT C12 C1 C 0 1 N N N -117.348 -174.743 308.569 4.354 0.124 0.422 C12 AUT 1 AUT C13 C2 C 0 1 Y N N -114.946 -174.015 308.712 2.217 -1.172 0.303 C13 AUT 2 AUT C9 C3 C 0 1 Y N N -114.110 -176.559 309.323 0.782 1.133 -0.262 C9 AUT 3 AUT C8 C4 C 0 1 Y N N -113.153 -175.548 309.296 0.124 -0.093 -0.172 C8 AUT 4 AUT C3 C5 C 0 1 Y N N -109.507 -176.598 309.055 -3.573 -0.117 0.510 C3 AUT 5 AUT C7 C6 C 0 1 Y N N -111.718 -175.819 309.625 -1.343 -0.168 -0.378 C7 AUT 6 AUT C11 C7 C 0 1 Y N N -115.885 -175.038 308.771 2.864 0.047 0.212 C11 AUT 7 AUT C14 C8 C 0 1 Y N N -113.615 -174.272 308.973 0.851 -1.248 0.113 C14 AUT 8 AUT CL1 CL1 CL 0 0 N N N -112.494 -172.951 308.899 0.041 -2.779 0.227 CL1 AUT 9 AUT C10 C9 C 0 1 Y N N -115.446 -176.320 309.069 2.148 1.197 -0.070 C10 AUT 10 AUT C6 C10 C 0 1 Y N N -111.298 -175.677 310.948 -1.860 -0.384 -1.654 C6 AUT 11 AUT C4 C11 C 0 1 Y N N -109.114 -176.462 310.373 -4.081 -0.320 -0.761 C4 AUT 12 AUT C5 C12 C 0 1 Y N N -110.004 -176.003 311.315 -3.226 -0.454 -1.839 C5 AUT 13 AUT C2 C13 C 0 1 Y N N -110.806 -176.282 308.665 -2.209 -0.040 0.707 C2 AUT 14 AUT C1 C14 C 0 1 N N N -111.242 -176.456 307.228 -1.658 0.182 2.091 C1 AUT 15 AUT N N1 N 0 1 N N N -117.961 -175.738 307.698 5.040 -0.060 -0.865 N AUT 16 AUT CL CL2 CL 0 0 N N N -113.611 -178.180 309.675 -0.115 2.577 -0.616 CL AUT 17 AUT C C15 C 0 1 N N N -110.853 -175.329 306.314 -1.404 1.676 2.305 C AUT 18 AUT H1 H1 H 0 1 N N N -117.456 -173.748 308.112 4.614 1.098 0.836 H1 AUT 19 AUT H2 H2 H 0 1 N N N -117.856 -174.755 309.544 4.665 -0.660 1.113 H2 AUT 20 AUT H3 H3 H 0 1 N N N -115.260 -173.013 308.460 2.782 -2.067 0.520 H3 AUT 21 AUT H4 H4 H 0 1 N N N -108.800 -176.953 308.320 -4.245 -0.014 1.349 H4 AUT 22 AUT H5 H5 H 0 1 N N N -116.153 -177.136 309.102 2.659 2.146 -0.140 H5 AUT 23 AUT H6 H6 H 0 1 N N N -111.989 -175.309 311.692 -1.193 -0.497 -2.496 H6 AUT 24 AUT H7 H7 H 0 1 N N N -108.106 -176.717 310.664 -5.149 -0.376 -0.910 H7 AUT 25 AUT H8 H8 H 0 1 N N N -109.693 -175.897 312.344 -3.628 -0.612 -2.829 H8 AUT 26 AUT H9 H9 H 0 1 N N N -112.338 -176.548 307.211 -2.375 -0.174 2.830 H9 AUT 27 AUT H10 H10 H 0 1 N N N -110.790 -177.382 306.842 -0.721 -0.365 2.201 H10 AUT 28 AUT H11 H11 H 0 1 N N N -118.930 -175.524 307.577 6.041 -0.013 -0.751 H11 AUT 29 AUT H12 H12 H 0 1 N N N -117.504 -175.729 306.808 4.766 -0.928 -1.300 H12 AUT 30 AUT H14 H14 H 0 1 N N N -111.210 -175.542 305.296 -0.686 2.032 1.567 H14 AUT 31 AUT H15 H15 H 0 1 N N N -111.306 -174.393 306.673 -2.340 2.223 2.195 H15 AUT 32 AUT H16 H16 H 0 1 N N N -109.758 -175.226 306.304 -1.005 1.837 3.307 H16 AUT 33 # 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 AUT C C1 SING N N 1 AUT C1 C2 SING N N 2 AUT N C12 SING N N 3 AUT C12 C11 SING N N 4 AUT C2 C3 DOUB Y N 5 AUT C2 C7 SING Y N 6 AUT C13 C11 DOUB Y N 7 AUT C13 C14 SING Y N 8 AUT C11 C10 SING Y N 9 AUT CL1 C14 SING N N 10 AUT C14 C8 DOUB Y N 11 AUT C3 C4 SING Y N 12 AUT C10 C9 DOUB Y N 13 AUT C8 C9 SING Y N 14 AUT C8 C7 SING N N 15 AUT C9 CL SING N N 16 AUT C7 C6 DOUB Y N 17 AUT C4 C5 DOUB Y N 18 AUT C6 C5 SING Y N 19 AUT C12 H1 SING N N 20 AUT C12 H2 SING N N 21 AUT C13 H3 SING N N 22 AUT C3 H4 SING N N 23 AUT C10 H5 SING N N 24 AUT C6 H6 SING N N 25 AUT C4 H7 SING N N 26 AUT C5 H8 SING N N 27 AUT C1 H9 SING N N 28 AUT C1 H10 SING N N 29 AUT N H11 SING N N 30 AUT N H12 SING N N 31 AUT C H14 SING N N 32 AUT C H15 SING N N 33 AUT C H16 SING N N 34 # 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 AUT InChI InChI 1.03 "InChI=1S/C15H15Cl2N/c1-2-11-5-3-4-6-12(11)15-13(16)7-10(9-18)8-14(15)17/h3-8H,2,9,18H2,1H3" AUT InChIKey InChI 1.03 ADAAVRXXVZLMDK-UHFFFAOYSA-N AUT SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2c(Cl)cc(CN)cc2Cl" AUT SMILES CACTVS 3.385 "CCc1ccccc1c2c(Cl)cc(CN)cc2Cl" AUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CN)Cl" AUT SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CN)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 AUT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUT "Create component" 2017-08-23 EBI AUT "Other modification" 2017-08-23 EBI AUT "Initial release" 2018-02-28 RCSB #