data_PRY # _chem_comp.id PRY _chem_comp.name 2-PROPYL-ANILINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-01 _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 135.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PRY _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 1OWY _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 PRY C1 C1 C 0 1 Y N N 27.117 6.782 3.353 0.251 -0.329 -0.036 C1 PRY 1 PRY C2 C2 C 0 1 Y N N 27.512 7.288 4.585 -0.933 -0.078 -0.716 C2 PRY 2 PRY C3 C3 C 0 1 Y N N 26.192 5.751 3.273 1.457 -0.264 -0.707 C3 PRY 3 PRY C4 C4 C 0 1 N N N 27.721 7.365 2.088 0.221 -0.679 1.428 C4 PRY 4 PRY C5 C5 C 0 1 Y N N 26.938 6.744 5.748 -0.900 0.249 -2.066 C5 PRY 5 PRY N6 N6 N 0 1 N N N 28.463 8.373 4.567 -2.154 -0.144 -0.041 N6 PRY 6 PRY C7 C7 C 0 1 Y N N 25.658 5.176 4.433 1.486 0.057 -2.051 C7 PRY 7 PRY C8 C8 C 0 1 Y N N 26.023 5.701 5.682 0.308 0.313 -2.730 C8 PRY 8 PRY C9 C9 C 0 1 N N N 26.993 8.664 1.677 0.321 0.600 2.260 C9 PRY 9 PRY C10 C10 C 0 1 N N N 27.566 9.162 0.347 0.291 0.244 3.748 C10 PRY 10 PRY HC3 HC3 H 0 1 N N N 25.879 5.386 2.280 2.379 -0.463 -0.180 HC3 PRY 11 PRY HC41 1HC4 H 0 0 N N N 27.736 6.621 1.258 1.061 -1.332 1.663 HC41 PRY 12 PRY HC42 2HC4 H 0 0 N N N 28.820 7.524 2.192 -0.712 -1.191 1.660 HC42 PRY 13 PRY HC5 HC5 H 0 1 N N N 27.213 7.146 6.738 -1.819 0.449 -2.596 HC5 PRY 14 PRY HN61 1HN6 H 0 0 N N N 28.106 9.131 3.985 -2.980 0.038 -0.515 HN61 PRY 15 PRY HN62 2HN6 H 0 0 N N N 28.753 8.745 5.472 -2.176 -0.372 0.900 HN62 PRY 16 PRY HC7 HC7 H 0 1 N N N 24.961 4.324 4.364 2.430 0.108 -2.573 HC7 PRY 17 PRY HC8 HC8 H 0 1 N N N 25.591 5.294 6.612 0.334 0.564 -3.780 HC8 PRY 18 PRY HC91 1HC9 H 0 0 N N N 27.034 9.443 2.474 -0.518 1.253 2.025 HC91 PRY 19 PRY HC92 2HC9 H 0 0 N N N 25.886 8.536 1.640 1.255 1.112 2.028 HC92 PRY 20 PRY H101 1H10 H 0 0 N N N 27.525 8.383 -0.450 0.362 1.156 4.341 H101 PRY 21 PRY H102 2H10 H 0 0 N N N 27.041 10.100 0.050 -0.643 -0.267 3.980 H102 PRY 22 PRY H103 3H10 H 0 0 N N N 28.673 9.291 0.384 1.131 -0.408 3.983 H103 PRY 23 # 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 PRY C1 C2 DOUB Y N 1 PRY C1 C3 SING Y N 2 PRY C1 C4 SING N N 3 PRY C2 C5 SING Y N 4 PRY C2 N6 SING N N 5 PRY C3 C7 DOUB Y N 6 PRY C3 HC3 SING N N 7 PRY C4 C9 SING N N 8 PRY C4 HC41 SING N N 9 PRY C4 HC42 SING N N 10 PRY C5 C8 DOUB Y N 11 PRY C5 HC5 SING N N 12 PRY N6 HN61 SING N N 13 PRY N6 HN62 SING N N 14 PRY C7 C8 SING Y N 15 PRY C7 HC7 SING N N 16 PRY C8 HC8 SING N N 17 PRY C9 C10 SING N N 18 PRY C9 HC91 SING N N 19 PRY C9 HC92 SING N N 20 PRY C10 H101 SING N N 21 PRY C10 H102 SING N N 22 PRY C10 H103 SING N N 23 # 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 PRY SMILES ACDLabs 10.04 Nc1ccccc1CCC PRY SMILES_CANONICAL CACTVS 3.341 CCCc1ccccc1N PRY SMILES CACTVS 3.341 CCCc1ccccc1N PRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1ccccc1N PRY SMILES "OpenEye OEToolkits" 1.5.0 CCCc1ccccc1N PRY InChI InChI 1.03 "InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3" PRY InChIKey InChI 1.03 WKURVXXDGMYSDP-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 PRY "SYSTEMATIC NAME" ACDLabs 10.04 2-propylaniline PRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-propylaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PRY "Create component" 2003-04-01 RCSB PRY "Modify descriptor" 2011-06-04 RCSB #