data_51S # _chem_comp.id 51S _chem_comp.name 2,4-dimethylaniline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-13 _chem_comp.pdbx_modified_date 2016-07-29 _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 121.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51S _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 5CIB _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 51S CG C1 C 0 1 Y N N -24.624 26.801 -2.597 -1.590 -0.063 -0.002 CG 51S 1 51S CD1 C2 C 0 1 Y N N -24.382 25.541 -3.112 -1.192 1.261 -0.001 CD1 51S 2 51S CE1 C3 C 0 1 Y N N -24.441 24.425 -2.296 0.152 1.580 0.000 CE1 51S 3 51S CD2 C4 C 0 1 Y N N -24.925 26.952 -1.252 -0.645 -1.073 -0.002 CD2 51S 4 51S CE2 C5 C 0 1 Y N N -24.982 25.834 -0.433 0.700 -0.761 -0.000 CE2 51S 5 51S CZ C6 C 0 1 Y N N -24.741 24.573 -0.954 1.104 0.568 0.000 CZ 51S 6 51S CM C7 C 0 1 N N N -25.307 25.990 1.035 1.729 -1.862 0.001 CM 51S 7 51S CN C8 C 0 1 N N N -24.548 28.000 -3.516 -3.058 -0.407 0.002 CN 51S 8 51S NH2 N1 N 0 1 N N N -24.801 23.431 -0.114 2.463 0.887 0.001 NH2 51S 9 51S H1 H1 H 0 1 N N N -24.145 25.427 -4.159 -1.933 2.047 -0.001 H1 51S 10 51S H2 H2 H 0 1 N N N -24.254 23.443 -2.705 0.462 2.614 0.000 H2 51S 11 51S H3 H3 H 0 1 N N N -25.114 27.934 -0.845 -0.959 -2.106 -0.003 H3 51S 12 51S H4 H4 H 0 1 N N N -26.395 25.923 1.179 1.979 -2.127 -1.027 H4 51S 13 51S H5 H5 H 0 1 N N N -24.812 25.191 1.607 2.627 -1.520 0.516 H5 51S 14 51S H6 H6 H 0 1 N N N -24.950 26.969 1.387 1.327 -2.735 0.513 H6 51S 15 51S H7 H7 H 0 1 N N N -25.538 28.189 -3.956 -3.409 -0.488 1.031 H7 51S 16 51S H8 H8 H 0 1 N N N -24.228 28.882 -2.942 -3.616 0.375 -0.512 H8 51S 17 51S H9 H9 H 0 1 N N N -23.822 27.801 -4.318 -3.210 -1.358 -0.508 H9 51S 18 51S H10 H10 H 0 1 N N N -25.028 23.714 0.818 2.744 1.816 0.001 H10 51S 19 51S H11 H11 H 0 1 N N N -25.503 22.805 -0.453 3.127 0.180 0.001 H11 51S 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 51S CN CG SING N N 1 51S CD1 CG DOUB Y N 2 51S CD1 CE1 SING Y N 3 51S CG CD2 SING Y N 4 51S CE1 CZ DOUB Y N 5 51S CD2 CE2 DOUB Y N 6 51S CZ CE2 SING Y N 7 51S CZ NH2 SING N N 8 51S CE2 CM SING N N 9 51S CD1 H1 SING N N 10 51S CE1 H2 SING N N 11 51S CD2 H3 SING N N 12 51S CM H4 SING N N 13 51S CM H5 SING N N 14 51S CM H6 SING N N 15 51S CN H7 SING N N 16 51S CN H8 SING N N 17 51S CN H9 SING N N 18 51S NH2 H10 SING N N 19 51S NH2 H11 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 51S SMILES ACDLabs 12.01 "c1(cc(C)c(cc1)N)C" 51S InChI InChI 1.03 "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" 51S InChIKey InChI 1.03 CZZZABOKJQXEBO-UHFFFAOYSA-N 51S SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N)c(C)c1" 51S SMILES CACTVS 3.385 "Cc1ccc(N)c(C)c1" 51S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)C)N" 51S SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)C)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 51S "SYSTEMATIC NAME" ACDLabs 12.01 2,4-dimethylaniline 51S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2,4-dimethylaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 51S "Create component" 2015-07-13 RCSB 51S "Initial release" 2016-08-03 RCSB #