data_PTO # _chem_comp.id PTO _chem_comp.name PSEUDOTROPINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 141.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PTO _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 2AE2 _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 PTO C1 C1 C 0 1 N N R 37.633 31.423 154.156 0.627 -1.165 0.143 C1 PTO 1 PTO C2 C2 C 0 1 N N N 36.219 32.017 154.194 -0.885 -1.266 0.402 C2 PTO 2 PTO C3 C3 C 0 1 N N N 35.636 32.245 155.597 -1.570 -0.024 -0.175 C3 PTO 3 PTO C4 C4 C 0 1 N N N 36.078 31.255 156.687 -0.885 1.264 0.409 C4 PTO 4 PTO C5 C5 C 0 1 N N S 37.499 30.701 156.502 0.625 1.170 0.135 C5 PTO 5 PTO C6 C6 C 0 1 N N N 38.462 31.886 156.401 0.827 0.769 -1.345 C6 PTO 6 PTO C7 C7 C 0 1 N N N 38.545 32.315 154.998 0.828 -0.774 -1.339 C7 PTO 7 PTO N8 N8 N 0 1 N N N 37.559 30.215 155.062 1.141 0.006 0.903 N8 PTO 8 PTO C9 C9 C 0 1 N N N 38.633 29.248 154.764 2.601 0.007 0.740 C9 PTO 9 PTO O3 O3 O 0 1 N N N 34.214 32.422 155.535 -2.955 -0.038 0.178 O3 PTO 10 PTO H1 H1 H 0 1 N N N 37.967 31.269 153.103 1.150 -2.086 0.401 H1 PTO 11 PTO H21 1H2 H 0 1 N N N 36.187 32.965 153.608 -1.280 -2.159 -0.083 H21 PTO 12 PTO H22 2H2 H 0 1 N N N 35.524 31.388 153.589 -1.069 -1.319 1.475 H22 PTO 13 PTO H3 H3 H 0 1 N N N 36.097 33.196 155.949 -1.473 -0.027 -1.261 H3 PTO 14 PTO H41 1H4 H 0 1 N N N 35.967 31.714 157.697 -1.067 1.320 1.483 H41 PTO 15 PTO H42 2H4 H 0 1 N N N 35.343 30.420 156.775 -1.293 2.149 -0.079 H42 PTO 16 PTO H5 H5 H 0 1 N N N 37.730 29.965 157.307 1.146 2.094 0.386 H5 PTO 17 PTO H61 1H6 H 0 1 N N N 38.181 32.720 157.084 0.006 1.146 -1.955 H61 PTO 18 PTO H62 2H6 H 0 1 N N N 39.463 31.658 156.835 1.780 1.148 -1.714 H62 PTO 19 PTO H71 1H7 H 0 1 N N N 39.593 32.331 154.618 0.008 -1.156 -1.947 H71 PTO 20 PTO H72 2H7 H 0 1 N N N 38.317 33.399 154.869 1.782 -1.154 -1.706 H72 PTO 21 PTO H91 1H9 H 0 1 N N N 38.578 28.357 155.432 3.009 0.939 1.129 H91 PTO 22 PTO H92 2H9 H 0 1 N N N 38.628 28.952 153.688 3.028 -0.833 1.288 H92 PTO 23 PTO H93 3H9 H 0 1 N N N 39.638 29.728 154.806 2.849 -0.086 -0.317 H93 PTO 24 PTO HO3 HO3 H 0 1 N N N 33.853 32.563 156.402 -3.349 0.759 -0.203 HO3 PTO 25 # 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 PTO C1 C2 SING N N 1 PTO C1 C7 SING N N 2 PTO C1 N8 SING N N 3 PTO C1 H1 SING N N 4 PTO C2 C3 SING N N 5 PTO C2 H21 SING N N 6 PTO C2 H22 SING N N 7 PTO C3 C4 SING N N 8 PTO C3 O3 SING N N 9 PTO C3 H3 SING N N 10 PTO C4 C5 SING N N 11 PTO C4 H41 SING N N 12 PTO C4 H42 SING N N 13 PTO C5 C6 SING N N 14 PTO C5 N8 SING N N 15 PTO C5 H5 SING N N 16 PTO C6 C7 SING N N 17 PTO C6 H61 SING N N 18 PTO C6 H62 SING N N 19 PTO C7 H71 SING N N 20 PTO C7 H72 SING N N 21 PTO N8 C9 SING N N 22 PTO C9 H91 SING N N 23 PTO C9 H92 SING N N 24 PTO C9 H93 SING N N 25 PTO O3 HO3 SING N N 26 # 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 PTO SMILES ACDLabs 10.04 "OC2CC1N(C)C(CC1)C2" PTO SMILES_CANONICAL CACTVS 3.341 "CN1[C@H]2CC[C@@H]1CC(O)C2" PTO SMILES CACTVS 3.341 "CN1[CH]2CC[CH]1CC(O)C2" PTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1[C@H]2CC[C@@H]1CC(C2)O" PTO SMILES "OpenEye OEToolkits" 1.5.0 "CN1C2CCC1CC(C2)O" PTO InChI InChI 1.03 "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" PTO InChIKey InChI 1.03 CYHOMWAPJJPNMW-RNLVFQAGSA-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 PTO "SYSTEMATIC NAME" ACDLabs 10.04 "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" PTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PTO "Create component" 1999-07-08 RCSB PTO "Modify descriptor" 2011-06-04 RCSB #