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 
# 
