data_6RP
#

_chem_comp.id                                   6RP
_chem_comp.name                                 "bis(pyrzol-1-yl)acetate scorpionate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BPZ
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       192.175
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6RP
_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       5L8D
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
6RP  CAD  C1  C  0  1  Y  N  N  35.794  22.782  23.862   1.826  -0.005   0.902  CAD  6RP   1  
6RP  CAI  C2  C  0  1  Y  N  N  36.127  23.903  23.243   2.936   0.768   0.940  CAI  6RP   2  
6RP  CAK  C3  C  0  1  Y  N  N  35.982  23.702  21.923   3.003   1.485  -0.259  CAK  6RP   3  
6RP  NAL  N1  N  0  1  Y  N  N  35.616  22.437  21.821   1.970   1.154  -0.991  NAL  6RP   4  
6RP  NAE  N2  N  0  1  Y  N  N  35.441  21.922  22.939   1.215   0.211  -0.282  NAE  6RP   5  
6RP  CA   C4  C  0  1  N  N  N  35.066  20.555  23.252  -0.024  -0.422  -0.740  CA   6RP   6  
6RP  C    C5  C  0  1  N  N  N  36.354  19.711  22.870  -0.076  -1.844  -0.243  C    6RP   7  
6RP  OXT  O1  O  0  1  N  N  N  36.740  19.927  21.693   0.830  -2.283   0.425  OXT  6RP   8  
6RP  O    O2  O  0  1  N  N  N  37.024  18.980  23.676  -1.128  -2.622  -0.544  O    6RP   9  
6RP  N    N3  N  0  1  Y  N  N  33.900  20.162  22.499  -1.174   0.320  -0.217  N    6RP  10  
6RP  NAM  N4  N  0  1  Y  N  N  33.628  20.067  21.164  -1.881   1.326  -0.889  NAM  6RP  11  
6RP  CAN  C6  C  0  1  Y  N  N  32.469  19.557  20.928  -2.841   1.745  -0.105  CAN  6RP  12  
6RP  CAJ  C7  C  0  1  Y  N  N  31.963  19.286  22.119  -2.776   1.020   1.090  CAJ  6RP  13  
6RP  CAH  C8  C  0  1  Y  N  N  32.825  19.633  23.082  -1.743   0.151   0.995  CAH  6RP  14  
6RP  H1   H1  H  0  1  N  N  N  35.810  22.609  24.928   1.491  -0.678   1.678  H1   6RP  15  
6RP  H2   H2  H  0  1  N  N  N  36.457  24.817  23.715   3.645   0.822   1.753  H2   6RP  16  
6RP  H3   H3  H  0  1  N  N  N  36.131  24.414  21.125   3.774   2.190  -0.533  H3   6RP  17  
6RP  H4   H4  H  0  1  N  N  N  34.883  20.446  24.331  -0.054  -0.416  -1.830  H4   6RP  18  
6RP  H5   H5  H  0  1  N  N  N  37.806  18.661  23.240  -1.116  -3.527  -0.203  H5   6RP  19  
6RP  H6   H6  H  0  1  N  N  N  32.010  19.387  19.965  -3.559   2.517  -0.339  H6   6RP  20  
6RP  H7   H7  H  0  1  N  N  N  30.991  18.847  22.290  -3.435   1.134   1.938  H7   6RP  21  
6RP  H8   H8  H  0  1  N  N  N  32.676  19.507  24.144  -1.433  -0.554   1.752  H8   6RP  22  
#   #
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
6RP  CAN  NAM  DOUB  Y  N   1  
6RP  CAN  CAJ  SING  Y  N   2  
6RP  NAM  N    SING  Y  N   3  
6RP  OXT  C    DOUB  N  N   4  
6RP  NAL  CAK  DOUB  Y  N   5  
6RP  NAL  NAE  SING  Y  N   6  
6RP  CAK  CAI  SING  Y  N   7  
6RP  CAJ  CAH  DOUB  Y  N   8  
6RP  N    CAH  SING  Y  N   9  
6RP  N    CA   SING  N  N  10  
6RP  C    CA   SING  N  N  11  
6RP  C    O    SING  N  N  12  
6RP  NAE  CA   SING  N  N  13  
6RP  NAE  CAD  SING  Y  N  14  
6RP  CAI  CAD  DOUB  Y  N  15  
6RP  CAD  H1   SING  N  N  16  
6RP  CAI  H2   SING  N  N  17  
6RP  CAK  H3   SING  N  N  18  
6RP  CA   H4   SING  N  N  19  
6RP  O    H5   SING  N  N  20  
6RP  CAN  H6   SING  N  N  21  
6RP  CAJ  H7   SING  N  N  22  
6RP  CAH  H8   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
6RP  InChI             InChI                 1.03   "InChI=1S/C8H8N4O2/c13-8(14)7(11-5-1-3-9-11)12-6-2-4-10-12/h1-7H,(H,13,14)"  
6RP  InChIKey          InChI                 1.03   NJDSSVBTTVUKHM-UHFFFAOYSA-N  
6RP  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C(n1cccn1)n2cccn2"  
6RP  SMILES            CACTVS                3.385  "OC(=O)C(n1cccn1)n2cccn2"  
6RP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1cnn(c1)C(C(=O)O)n2cccn2"  
6RP  SMILES            "OpenEye OEToolkits"  2.0.5  "c1cnn(c1)C(C(=O)O)n2cccn2"  
#
_pdbx_chem_comp_identifier.comp_id          6RP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "2,2-di(pyrazol-1-yl)ethanoic 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
6RP  "Create component"  2016-06-08  EBI   
6RP  "Initial release"   2017-02-22  RCSB  
6RP  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6RP
_pdbx_chem_comp_synonyms.name        BPZ
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
