data_NYL # _chem_comp.id NYL _chem_comp.name N-ALLYL-ANILINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-27 _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 133.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NYL _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 1OVK _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 NYL C1 C1 C 0 1 Y N N 27.406 7.085 3.796 -0.287 0.059 -0.463 C1 NYL 1 NYL C2 C2 C 0 1 Y N N 26.796 5.972 3.208 -1.296 -0.044 -1.412 C2 NYL 2 NYL C3 C3 C 0 1 Y N N 27.241 7.300 5.157 1.041 0.079 -0.867 C3 NYL 3 NYL N4 N4 N 0 1 N N N 28.188 7.998 3.053 -0.608 0.148 0.892 N4 NYL 4 NYL C5 C5 C 0 1 Y N N 26.026 5.092 3.972 -0.975 -0.132 -2.753 C5 NYL 5 NYL C6 C6 C 0 1 Y N N 26.477 6.416 5.914 1.355 -0.014 -2.208 C6 NYL 6 NYL C7 C7 C 0 1 Y N N 25.864 5.307 5.337 0.348 -0.117 -3.150 C7 NYL 7 NYL C13 C13 C 0 1 N N N 28.419 7.734 1.630 0.456 0.258 1.891 C13 NYL 8 NYL C15 C15 C 0 1 N N N 27.906 8.868 0.751 -0.152 0.340 3.268 C15 NYL 9 NYL C16 C16 C 0 1 N N N 27.205 8.625 -0.344 0.134 -0.569 4.166 C16 NYL 10 NYL HC2 HC2 H 0 1 N N N 26.924 5.786 2.128 -2.331 -0.056 -1.103 HC2 NYL 11 NYL HC3 HC3 H 0 1 N N N 27.716 8.172 5.636 1.828 0.160 -0.132 HC3 NYL 12 NYL HN4 HN4 H 0 1 N N N 29.089 8.115 3.517 -1.537 0.138 1.172 HN4 NYL 13 NYL HC5 HC5 H 0 1 N N N 25.543 4.223 3.495 -1.759 -0.214 -3.491 HC5 NYL 14 NYL HC6 HC6 H 0 1 N N N 26.355 6.598 6.995 2.389 -0.003 -2.522 HC6 NYL 15 NYL HC7 HC7 H 0 1 N N N 25.263 4.613 5.948 0.597 -0.187 -4.199 HC7 NYL 16 NYL H131 1H13 H 0 0 N N N 27.983 6.755 1.324 1.043 1.156 1.700 H131 NYL 17 NYL H132 2H13 H 0 0 N N N 29.494 7.519 1.427 1.102 -0.617 1.831 H132 NYL 18 NYL H15 H15 H 0 1 N N N 28.053 9.948 0.920 -0.824 1.148 3.514 H15 NYL 19 NYL H161 1H16 H 0 0 N N N 26.834 9.446 -0.980 -0.301 -0.511 5.152 H161 NYL 20 NYL H162 2H16 H 0 0 N N N 27.058 7.545 -0.513 0.803 -1.380 3.918 H162 NYL 21 # 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 NYL C1 C2 DOUB Y N 1 NYL C1 C3 SING Y N 2 NYL C1 N4 SING N N 3 NYL C2 C5 SING Y N 4 NYL C2 HC2 SING N N 5 NYL C3 C6 DOUB Y N 6 NYL C3 HC3 SING N N 7 NYL N4 C13 SING N N 8 NYL N4 HN4 SING N N 9 NYL C5 C7 DOUB Y N 10 NYL C5 HC5 SING N N 11 NYL C6 C7 SING Y N 12 NYL C6 HC6 SING N N 13 NYL C7 HC7 SING N N 14 NYL C13 C15 SING N N 15 NYL C13 H131 SING N N 16 NYL C13 H132 SING N N 17 NYL C15 C16 DOUB N N 18 NYL C15 H15 SING N N 19 NYL C16 H161 SING N N 20 NYL C16 H162 SING N N 21 # 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 NYL SMILES ACDLabs 10.04 "C(=C)\CNc1ccccc1" NYL SMILES_CANONICAL CACTVS 3.341 C=CCNc1ccccc1 NYL SMILES CACTVS 3.341 C=CCNc1ccccc1 NYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCNc1ccccc1 NYL SMILES "OpenEye OEToolkits" 1.5.0 C=CCNc1ccccc1 NYL InChI InChI 1.03 InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 NYL InChIKey InChI 1.03 LQFLWKPCQITJIH-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 NYL "SYSTEMATIC NAME" ACDLabs 10.04 N-prop-2-en-1-ylaniline NYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-prop-2-enylaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NYL "Create component" 2003-03-27 RCSB NYL "Modify descriptor" 2011-06-04 RCSB #