data_A1ANA
# 
_chem_comp.id                                    A1ANA 
_chem_comp.name                                  4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        194.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANA 
_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        7H45 
_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 
A1ANA N1  N1  N 0 1 N N N N N N 7.369  13.010 24.956 2.297  2.374  -0.078 N1  A1ANA 1  
A1ANA N3  N2  N 0 1 N N N N N N 6.226  9.817  27.005 -1.381 -0.176 0.202  N3  A1ANA 2  
A1ANA C4  C1  C 0 1 N N N N N N 6.316  10.818 26.130 -0.353 0.692  0.120  C4  A1ANA 3  
A1ANA C5  C2  C 0 1 N N N N N N 5.030  9.645  27.825 -2.757 0.323  0.274  C5  A1ANA 4  
A1ANA C6  C3  C 0 1 N N N N N N 4.978  8.511  28.696 -3.732 -0.654 0.952  C6  A1ANA 5  
A1ANA C7  C4  C 0 1 N N N N N N 3.479  8.538  28.499 -3.968 -1.261 -0.441 C7  A1ANA 6  
A1ANA C8  C5  C 0 1 N N N N N N 3.745  9.110  27.116 -3.560 0.104  -1.019 C8  A1ANA 7  
A1ANA N   N3  N 0 1 Y N N N N N 8.928  10.102 23.894 2.688  -1.158 -0.023 N   A1ANA 8  
A1ANA C   C6  C 0 1 N N N N N N 9.871  9.195  23.260 3.447  -2.411 -0.046 C   A1ANA 9  
A1ANA O   O1  O 0 1 N N N N N N 5.613  11.786 26.160 -0.567 1.889  0.106  O   A1ANA 10 
A1ANA C1  C7  C 0 1 Y N N N N N 8.843  11.428 23.757 3.236  0.084  -0.084 C1  A1ANA 11 
A1ANA C2  C8  C 0 1 Y N N N N N 7.858  11.816 24.605 2.210  0.975  -0.041 C2  A1ANA 12 
A1ANA C3  C9  C 0 1 Y N N N N N 7.411  10.742 25.174 1.031  0.190  0.048  C3  A1ANA 13 
A1ANA N2  N4  N 0 1 Y N N N N N 8.044  9.627  24.785 1.408  -1.075 0.053  N2  A1ANA 14 
A1ANA H4  H1  H 0 1 N N N N N N 6.631  12.887 25.620 3.164  2.805  -0.141 H4  A1ANA 15 
A1ANA H5  H2  H 0 1 N N N N N N 8.097  13.561 25.365 1.490  2.912  -0.045 H5  A1ANA 16 
A1ANA H6  H3  H 0 1 N N N N N N 6.987  9.176  27.101 -1.211 -1.130 0.213  H6  A1ANA 17 
A1ANA H7  H4  H 0 1 N N N N N N 4.790  10.573 28.364 -2.819 1.340  0.661  H7  A1ANA 18 
A1ANA H9  H5  H 0 1 N N N N N N 5.478  7.610  28.311 -3.250 -1.338 1.650  H9  A1ANA 19 
A1ANA H8  H6  H 0 1 N N N N N N 5.312  8.704  29.726 -4.613 -0.170 1.372  H8  A1ANA 20 
A1ANA H11 H7  H 0 1 N N N N N N 2.997  7.549  28.503 -3.276 -2.065 -0.690 H11 A1ANA 21 
A1ANA H10 H8  H 0 1 N N N N N N 2.938  9.212  29.179 -5.009 -1.523 -0.633 H10 A1ANA 22 
A1ANA H13 H9  H 0 1 N N N N N N 3.910  8.373  26.316 -4.394 0.796  -1.137 H13 A1ANA 23 
A1ANA H12 H10 H 0 1 N N N N N N 3.035  9.875  26.769 -2.939 0.032  -1.912 H12 A1ANA 24 
A1ANA H1  H11 H 0 1 N N N N N N 9.707  8.174  23.634 3.701  -2.701 0.973  H1  A1ANA 25 
A1ANA H   H12 H 0 1 N N N N N N 9.722  9.214  22.170 2.842  -3.193 -0.506 H   A1ANA 26 
A1ANA H2  H13 H 0 1 N N N N N N 10.898 9.511  23.495 4.361  -2.271 -0.624 H2  A1ANA 27 
A1ANA H3  H14 H 0 1 N N N N N N 9.434  12.058 23.108 4.287  0.319  -0.153 H3  A1ANA 28 
# 
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 
A1ANA C  N   SING N N 1  
A1ANA N  C1  SING Y N 2  
A1ANA C1 C2  DOUB Y N 3  
A1ANA N1 C2  SING N N 4  
A1ANA C2 C3  SING Y N 5  
A1ANA N2 C3  DOUB Y N 6  
A1ANA N  N2  SING Y N 7  
A1ANA C3 C4  SING N N 8  
A1ANA C4 O   DOUB N N 9  
A1ANA N3 C4  SING N N 10 
A1ANA C5 N3  SING N N 11 
A1ANA C5 C6  SING N N 12 
A1ANA C6 C7  SING N N 13 
A1ANA C7 C8  SING N N 14 
A1ANA C8 C5  SING N N 15 
A1ANA N1 H4  SING N N 16 
A1ANA N1 H5  SING N N 17 
A1ANA N3 H6  SING N N 18 
A1ANA C5 H7  SING N N 19 
A1ANA C6 H9  SING N N 20 
A1ANA C6 H8  SING N N 21 
A1ANA C7 H11 SING N N 22 
A1ANA C7 H10 SING N N 23 
A1ANA C8 H13 SING N N 24 
A1ANA C8 H12 SING N N 25 
A1ANA C  H1  SING N N 26 
A1ANA C  H   SING N N 27 
A1ANA C  H2  SING N N 28 
A1ANA C1 H3  SING N N 29 
# 
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 
A1ANA SMILES           ACDLabs              12.01 "Nc1cn(C)nc1C(=O)NC1CCC1"                                                               
A1ANA InChI            InChI                1.06  "InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)" 
A1ANA InChIKey         InChI                1.06  NILOPFIVQCAHIP-UHFFFAOYSA-N                                                             
A1ANA SMILES_CANONICAL CACTVS               3.385 "Cn1cc(N)c(n1)C(=O)NC2CCC2"                                                             
A1ANA SMILES           CACTVS               3.385 "Cn1cc(N)c(n1)C(=O)NC2CCC2"                                                             
A1ANA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)C(=O)NC2CCC2)N"                                                             
A1ANA SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)C(=O)NC2CCC2)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 
A1ANA "SYSTEMATIC NAME" ACDLabs              12.01 4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide    
A1ANA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-azanyl-~{N}-cyclobutyl-1-methyl-pyrazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANA "Create component" 2024-04-15 RCSB 
A1ANA "Initial release"  2024-04-24 RCSB 
# 
