data_6HX # _chem_comp.id 6HX _chem_comp.name "2'-chloro-6-methyl[1,1'-biphenyl]-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 217.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HX _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 5JAO _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 6HX C1 C1 C 0 1 N N N 13.962 7.697 -6.517 -0.080 1.690 -1.718 C1 6HX 1 6HX C2 C2 C 0 1 Y N N 15.287 7.351 -5.886 -1.060 0.829 -0.964 C2 6HX 2 6HX C3 C3 C 0 1 Y N N 15.491 6.054 -5.421 -2.411 1.114 -1.015 C3 6HX 3 6HX C5 C4 C 0 1 Y N N 17.734 6.604 -4.725 -2.868 -0.756 0.423 C5 6HX 4 6HX C7 C5 C 0 1 Y N N 17.533 7.894 -5.199 -1.514 -1.052 0.474 C7 6HX 5 6HX C8 C6 C 0 1 Y N N 16.326 8.289 -5.774 -0.605 -0.258 -0.221 C8 6HX 6 6HX C10 C7 C 0 1 Y N N 16.839 10.099 -7.424 1.325 -1.758 -0.719 C10 6HX 7 6HX C11 C8 C 0 1 Y N N 16.743 11.404 -7.872 2.675 -2.039 -0.675 C11 6HX 8 6HX C12 C9 C 0 1 Y N N 16.023 12.336 -7.155 3.553 -1.145 -0.088 C12 6HX 9 6HX C13 C10 C 0 1 Y N N 15.396 11.971 -5.980 3.083 0.035 0.458 C13 6HX 10 6HX C14 C11 C 0 1 Y N N 15.491 10.667 -5.533 1.734 0.328 0.420 C14 6HX 11 6HX C4 C12 C 0 1 Y N N 16.695 5.682 -4.847 -3.313 0.328 -0.326 C4 6HX 12 6HX N6 N1 N 0 1 N N N 18.925 6.250 -4.149 -3.783 -1.549 1.118 N6 6HX 13 6HX C9 C13 C 0 1 Y N N 16.208 9.707 -6.244 0.845 -0.570 -0.171 C9 6HX 14 6HX CL CL1 CL 0 0 N N N 14.691 10.236 -4.061 1.145 1.811 1.105 CL15 6HX 15 6HX H16 H1 H 0 1 N N N 14.007 7.498 -7.598 0.055 1.292 -2.724 H16 6HX 16 6HX H17 H2 H 0 1 N N N 13.169 7.084 -6.064 -0.463 2.709 -1.779 H17 6HX 17 6HX H18 H3 H 0 1 N N N 13.743 8.762 -6.349 0.877 1.692 -1.197 H18 6HX 18 6HX H19 H4 H 0 1 N N N 14.697 5.327 -5.510 -2.762 1.955 -1.595 H19 6HX 19 6HX H23 H5 H 0 1 N N N 18.336 8.612 -5.120 -1.165 -1.896 1.051 H23 6HX 20 6HX H24 H6 H 0 1 N N N 17.407 9.378 -7.993 0.642 -2.454 -1.181 H24 6HX 21 6HX H25 H7 H 0 1 N N N 17.235 11.695 -8.789 3.047 -2.960 -1.099 H25 6HX 22 6HX H26 H8 H 0 1 N N N 15.949 13.352 -7.513 4.609 -1.370 -0.056 H26 6HX 23 6HX H27 H9 H 0 1 N N N 14.835 12.700 -5.414 3.773 0.729 0.916 H27 6HX 24 6HX H20 H10 H 0 1 N N N 16.830 4.671 -4.491 -4.368 0.555 -0.368 H20 6HX 25 6HX H22 H11 H 0 1 N N N 18.888 5.291 -3.869 -3.472 -2.307 1.637 H22 6HX 26 6HX H21 H12 H 0 1 N N N 19.665 6.377 -4.809 -4.730 -1.341 1.082 H21 6HX 27 # 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 6HX C11 C10 DOUB Y N 1 6HX C11 C12 SING Y N 2 6HX C10 C9 SING Y N 3 6HX C12 C13 DOUB Y N 4 6HX C1 C2 SING N N 5 6HX C9 C8 SING N N 6 6HX C9 C14 DOUB Y N 7 6HX C13 C14 SING Y N 8 6HX C2 C8 DOUB Y N 9 6HX C2 C3 SING Y N 10 6HX C8 C7 SING Y N 11 6HX C14 CL SING N N 12 6HX C3 C4 DOUB Y N 13 6HX C7 C5 DOUB Y N 14 6HX C4 C5 SING Y N 15 6HX C5 N6 SING N N 16 6HX C1 H16 SING N N 17 6HX C1 H17 SING N N 18 6HX C1 H18 SING N N 19 6HX C3 H19 SING N N 20 6HX C7 H23 SING N N 21 6HX C10 H24 SING N N 22 6HX C11 H25 SING N N 23 6HX C12 H26 SING N N 24 6HX C13 H27 SING N N 25 6HX C4 H20 SING N N 26 6HX N6 H22 SING N N 27 6HX N6 H21 SING N N 28 # 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 6HX SMILES ACDLabs 12.01 "Cc1c(cc(N)cc1)c2ccccc2Cl" 6HX InChI InChI 1.03 "InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3" 6HX InChIKey InChI 1.03 QLKVQWRDOWGQQP-UHFFFAOYSA-N 6HX SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N)cc1c2ccccc2Cl" 6HX SMILES CACTVS 3.385 "Cc1ccc(N)cc1c2ccccc2Cl" 6HX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1c2ccccc2Cl)N" 6HX SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1c2ccccc2Cl)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 6HX "SYSTEMATIC NAME" ACDLabs 12.01 "2'-chloro-6-methyl[1,1'-biphenyl]-3-amine" 6HX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(2-chlorophenyl)-4-methyl-aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HX "Create component" 2016-04-12 EBI 6HX "Initial release" 2016-05-25 RCSB #