data_AUU
#

_chem_comp.id                                   AUU
_chem_comp.name                                 "(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H13 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-21
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       155.194
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AUU
_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       6IRT
_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
AUU  C10  C1   C  0  1  N  N  N  146.912  144.157  133.525   1.491   0.381  -0.130  C10  AUU   1  
AUU  C04  C2   C  0  1  N  N  S  147.164  142.570  135.502  -0.554  -0.415   1.105  C04  AUU   2  
AUU  C05  C3   C  0  1  N  N  S  146.795  142.609  134.146   0.368  -0.624  -0.134  C05  AUU   3  
AUU  C06  C4   C  0  1  N  N  R  144.953  141.712  135.198  -1.949  -0.069  -0.734  C06  AUU   4  
AUU  C07  C5   C  0  1  N  N  N  145.434  142.130  133.985  -0.556  -0.395  -1.352  C07  AUU   5  
AUU  C08  C6   C  0  1  N  N  N  146.441  141.046  135.705  -1.914  -0.969   0.552  C08  AUU   6  
AUU  C09  C7   C  0  1  N  N  N  146.329  143.154  136.405  -0.850   1.116   1.117  C09  AUU   7  
AUU  C11  C8   C  0  1  N  N  N  144.968  142.667  136.198  -1.774   1.345  -0.101  C11  AUU   8  
AUU  N03  N1   N  0  1  N  N  N  147.695  141.735  133.393   0.907  -1.991  -0.147  N03  AUU   9  
AUU  O01  O1   O  0  1  N  N  N  146.889  144.315  132.275   1.396   1.395  -0.781  O01  AUU  10  
AUU  O02  O2   O  0  1  N  N  N  147.024  145.164  134.274   2.593   0.154   0.601  O02  AUU  11  
AUU  H1   H1   H  0  1  N  N  N  148.240  142.552  135.728  -0.195  -0.838   2.043  H1   AUU  12  
AUU  H2   H2   H  0  1  N  N  N  144.140  140.971  135.207  -2.806  -0.191  -1.397  H2   AUU  13  
AUU  H4   H4   H  0  1  N  N  N  144.802  142.943  133.600  -0.198   0.444  -1.948  H4   AUU  14  
AUU  H5   H5   H  0  1  N  N  N  145.422  141.289  133.276  -0.612  -1.298  -1.961  H5   AUU  15  
AUU  H6   H6   H  0  1  N  N  N  146.837  140.265  135.039  -1.854  -2.029   0.307  H6   AUU  16  
AUU  H7   H7   H  0  1  N  N  N  146.442  140.679  136.742  -2.746  -0.755   1.223  H7   AUU  17  
AUU  H9   H9   H  0  1  N  N  N  146.657  142.902  137.424  -1.359   1.398   2.039  H9   AUU  18  
AUU  H10  H10  H  0  1  N  N  N  146.352  144.246  136.272   0.074   1.683   1.005  H10  AUU  19  
AUU  H11  H11  H  0  1  N  N  N  144.321  143.508  135.908  -1.304   2.024  -0.812  H11  AUU  20  
AUU  H12  H12  H  0  1  N  N  N  144.595  142.222  137.132  -2.738   1.739   0.222  H12  AUU  21  
AUU  H13  H13  H  0  1  N  N  N  147.636  140.804  133.754   1.484  -2.145  -0.960  H13  AUU  22  
AUU  H14  H14  H  0  1  N  N  N  147.431  141.736  132.429   1.417  -2.186   0.701  H14  AUU  23  
AUU  H16  H16  H  0  1  N  N  N  147.078  145.950  133.743   3.286   0.827   0.572  H16  AUU  24  
#   #
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
AUU  C10  C05  SING  N  N   1  
AUU  C10  O01  DOUB  N  N   2  
AUU  C10  O02  SING  N  N   3  
AUU  C04  C05  SING  N  N   4  
AUU  C04  C09  SING  N  N   5  
AUU  C05  C07  SING  N  N   6  
AUU  C05  N03  SING  N  N   7  
AUU  C06  C07  SING  N  N   8  
AUU  C06  C11  SING  N  N   9  
AUU  C09  C11  SING  N  N  10  
AUU  C04  C08  SING  N  N  11  
AUU  C04  H1   SING  N  N  12  
AUU  C06  H2   SING  N  N  13  
AUU  C07  H4   SING  N  N  14  
AUU  C07  H5   SING  N  N  15  
AUU  C08  H6   SING  N  N  16  
AUU  C08  H7   SING  N  N  17  
AUU  C09  H9   SING  N  N  18  
AUU  C09  H10  SING  N  N  19  
AUU  C11  H11  SING  N  N  20  
AUU  C11  H12  SING  N  N  21  
AUU  N03  H13  SING  N  N  22  
AUU  N03  H14  SING  N  N  23  
AUU  O02  H16  SING  N  N  24  
AUU  C06  C08  SING  N  N  25  
#   #
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
AUU  SMILES            ACDLabs               12.01  "C(C1(C2CCC(C1)C2)N)(=O)O"  
AUU  InChI             InChI                 1.03   "InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8+/m1/s1"  
AUU  InChIKey          InChI                 1.03   MPUVBVXDFRDIPT-CHKWXVPMSA-N  
AUU  SMILES_CANONICAL  CACTVS                3.385  "N[C@]1(C[C@@H]2CC[C@H]1C2)C(O)=O"  
AUU  SMILES            CACTVS                3.385  "N[C]1(C[CH]2CC[CH]1C2)C(O)=O"  
AUU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CC2C[C@H]1[C@@](C2)(C(=O)O)N"  
AUU  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CC2CC1CC2(C(=O)O)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
AUU  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid"  
AUU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S},2~{S})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AUU  "Create component"  2018-11-21  PDBJ  
AUU  "Initial release"   2019-03-27  RCSB  
##
