data_A1AKA
# 
_chem_comp.id                                    A1AKA 
_chem_comp.name                                  "(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        137.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKA 
_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        7H2P 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AKA N1  N1  N 0 1 Y N N N N N -9.103  4.456 -8.373  -0.222 -0.918 -0.037 N1  A1AKA 1  
A1AKA C4  C1  C 0 1 N N N N N N -9.720  2.187 -7.728  -2.433 -0.006 0.401  C4  A1AKA 2  
A1AKA C5  C2  C 0 1 N N N N N N -9.006  2.624 -10.017 -0.623 1.573  0.051  C5  A1AKA 3  
A1AKA C6  C3  C 0 1 Y N N N N N -8.978  4.080 -9.663  0.257  0.348  0.014  C6  A1AKA 4  
A1AKA C   C4  C 0 1 N N N N N N -8.695  5.315 -11.905 2.548  1.452  0.075  C   A1AKA 5  
A1AKA C1  C5  C 0 1 Y N N N N N -8.844  5.219 -10.405 1.601  0.282  0.022  C1  A1AKA 6  
A1AKA N   N2  N 0 1 Y N N N N N -9.052  5.811 -8.231  0.866  -1.789 -0.059 N   A1AKA 7  
A1AKA C2  C6  C 0 1 Y N N N N N -8.893  6.266 -9.465  1.962  -1.071 -0.028 C2  A1AKA 8  
A1AKA N2  N3  N 0 1 N N N N N N -8.869  1.743 -8.851  -1.982 1.172  -0.353 N2  A1AKA 9  
A1AKA C3  C7  C 0 1 N N N N N N -9.291  3.556 -7.229  -1.652 -1.245 -0.057 C3  A1AKA 10 
A1AKA H7  H1  H 0 1 N N N N N N -9.637  1.462 -6.905  -2.262 0.157  1.465  H7  A1AKA 11 
A1AKA H6  H2  H 0 1 N N N N N N -10.765 2.239 -8.067  -3.497 -0.164 0.224  H6  A1AKA 12 
A1AKA H10 H3  H 0 1 N N N N N N -8.178  2.417 -10.711 -0.644 1.980  1.062  H10 A1AKA 13 
A1AKA H9  H4  H 0 1 N N N N N N -9.963  2.403 -10.512 -0.239 2.323  -0.640 H9  A1AKA 14 
A1AKA H1  H5  H 0 1 N N N N N N -7.628  5.289 -12.170 2.768  1.694  1.115  H1  A1AKA 15 
A1AKA H2  H6  H 0 1 N N N N N N -9.211  4.468 -12.380 3.472  1.196  -0.442 H2  A1AKA 16 
A1AKA H   H7  H 0 1 N N N N N N -9.138  6.258 -12.258 2.088  2.314  -0.409 H   A1AKA 17 
A1AKA H3  H8  H 0 1 N N N N N N -8.811  7.313 -9.719  2.971  -1.457 -0.035 H3  A1AKA 18 
A1AKA H11 H9  H 0 1 N N N N N N -7.914  1.744 -8.554  -2.029 1.004  -1.347 H11 A1AKA 19 
A1AKA H5  H11 H 0 1 N N N N N N -8.345  3.465 -6.675  -1.953 -1.516 -1.068 H5  A1AKA 20 
A1AKA H4  H12 H 0 1 N N N N N N -10.067 3.964 -6.565  -1.849 -2.075 0.622  H4  A1AKA 21 
# 
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 
A1AKA C1 C   SING N N 1  
A1AKA C1 C2  SING Y N 2  
A1AKA C2 N   DOUB Y N 3  
A1AKA N  N1  SING Y N 4  
A1AKA N1 C3  SING N N 5  
A1AKA C3 C4  SING N N 6  
A1AKA C4 N2  SING N N 7  
A1AKA N2 C5  SING N N 8  
A1AKA C5 C6  SING N N 9  
A1AKA C6 C1  DOUB Y N 10 
A1AKA N1 C6  SING Y N 11 
A1AKA C4 H7  SING N N 12 
A1AKA C4 H6  SING N N 13 
A1AKA C5 H10 SING N N 14 
A1AKA C5 H9  SING N N 15 
A1AKA C  H1  SING N N 16 
A1AKA C  H2  SING N N 17 
A1AKA C  H   SING N N 18 
A1AKA C2 H3  SING N N 19 
A1AKA N2 H11 SING N N 20 
A1AKA C3 H5  SING N N 21 
A1AKA C3 H4  SING N N 22 
# 
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 
A1AKA SMILES           ACDLabs              12.01 Cc1cnn2CCNCc12                                                  
A1AKA InChI            InChI                1.06  "InChI=1S/C7H11N3/c1-6-4-9-10-3-2-8-5-7(6)10/h4,8H,2-3,5H2,1H3" 
A1AKA InChIKey         InChI                1.06  GHWWEPXDSAHILS-UHFFFAOYSA-N                                     
A1AKA SMILES_CANONICAL CACTVS               3.385 Cc1cnn2CCNCc12                                                  
A1AKA SMILES           CACTVS               3.385 Cc1cnn2CCNCc12                                                  
A1AKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cnn2c1CNCC2                                                  
A1AKA SMILES           "OpenEye OEToolkits" 2.0.7 Cc1cnn2c1CNCC2                                                  
# 
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 
A1AKA "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine" 
A1AKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AKA "Create component" 2024-04-03 RCSB 
A1AKA "Initial release"  2024-05-08 RCSB 
# 
