data_66Y
# 
_chem_comp.id                                    66Y 
_chem_comp.name                                  "(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-10 
_chem_comp.pdbx_modified_date                    2017-01-26 
_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                        109.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     66Y 
_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        5HWG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
66Y C1 C1 C 0 1 N N N 10.326 41.734 93.593 0.819  0.223  1.357  C1 66Y 1  
66Y N1 N1 N 0 1 N N N 11.058 40.489 95.397 -0.454 1.143  -0.397 N1 66Y 2  
66Y O1 O1 O 0 1 N N N 12.057 38.850 94.126 -2.268 -0.256 -0.185 O1 66Y 3  
66Y C2 C2 C 0 1 N N R 10.245 40.224 93.205 -0.036 -0.891 0.644  C2 66Y 4  
66Y C3 C3 C 0 1 N N N 8.884  39.913 93.736 0.909  -1.245 -0.513 C3 66Y 5  
66Y C4 C4 C 0 1 N N N 8.673  40.673 94.816 1.503  -0.128 -0.893 C4 66Y 6  
66Y C5 C5 C 0 1 N N S 9.998  41.438 95.098 0.979  1.004  -0.000 C5 66Y 7  
66Y C6 C6 C 0 1 N N N 11.256 39.731 94.235 -1.095 0.004  -0.024 C6 66Y 8  
66Y H3 H1 H 0 1 N N N 11.323 42.174 93.439 0.253  0.780  2.103  H3 66Y 9  
66Y H4 H2 H 0 1 N N N 9.569  42.357 93.093 1.766  -0.150 1.746  H4 66Y 10 
66Y H7 H3 H 0 1 N N N 11.550 40.395 96.263 -0.855 1.907  -0.840 H7 66Y 11 
66Y H1 H4 H 0 1 N N N 10.448 39.981 92.152 -0.391 -1.717 1.260  H1 66Y 12 
66Y H5 H5 H 0 1 N N N 8.190  39.198 93.320 1.061  -2.227 -0.937 H5 66Y 13 
66Y H6 H6 H 0 1 N N N 7.757  40.742 95.384 2.227  -0.030 -1.689 H6 66Y 14 
66Y H2 H7 H 0 1 N N N 9.909  42.323 95.745 1.576  1.916  0.026  H2 66Y 15 
# 
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 
66Y C2 C1 SING N N 1  
66Y C2 C3 SING N N 2  
66Y C2 C6 SING N N 3  
66Y C1 C5 SING N N 4  
66Y C3 C4 DOUB N N 5  
66Y O1 C6 DOUB N N 6  
66Y C6 N1 SING N N 7  
66Y C4 C5 SING N N 8  
66Y C5 N1 SING N N 9  
66Y C1 H3 SING N N 10 
66Y C1 H4 SING N N 11 
66Y N1 H7 SING N N 12 
66Y C2 H1 SING N N 13 
66Y C3 H5 SING N N 14 
66Y C4 H6 SING N N 15 
66Y C5 H2 SING N N 16 
# 
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 
66Y SMILES           ACDLabs              12.01 "C1C2NC(=O)C1C=C2"                                                        
66Y InChI            InChI                1.03  "InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1" 
66Y InChIKey         InChI                1.03  DDUFYKNOXPZZIW-CRCLSJGQSA-N                                               
66Y SMILES_CANONICAL CACTVS               3.385 "O=C1N[C@H]2C[C@@H]1C=C2"                                                 
66Y SMILES           CACTVS               3.385 "O=C1N[CH]2C[CH]1C=C2"                                                    
66Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1[C@@H]2C=C[C@H]1NC2=O"                                                 
66Y SMILES           "OpenEye OEToolkits" 2.0.4 C1C2C=CC1NC2=O                                                            
# 
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 
66Y "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one"       
66Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{R},4~{S})-3-azabicyclo[2.2.1]hept-5-en-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
66Y "Create component" 2016-02-10 PDBJ 
66Y "Initial release"  2017-02-01 RCSB 
#