data_A1I0O
# 
_chem_comp.id                                    A1I0O 
_chem_comp.name                                  "4-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-31 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        197.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0O 
_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        9I76 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1I0O C4  C1  C 0 1 N N N N N N -7.561 -8.531  -15.940 -0.874 0.870  -0.001 C4  A1I0O 1  
A1I0O C5  C2  C 0 1 N N N N N N -5.930 -9.603  -17.322 1.562  0.809  -0.001 C5  A1I0O 2  
A1I0O C6  C3  C 0 1 Y N N N N N -4.608 -9.647  -17.996 2.840  0.069  -0.001 C6  A1I0O 3  
A1I0O C7  C4  C 0 1 Y N N N N N -4.007 -10.781 -18.554 4.139  0.631  -0.001 C7  A1I0O 4  
A1I0O C8  C5  C 0 1 Y N N N N N -2.796 -10.307 -19.053 4.989  -0.422 -0.001 C8  A1I0O 5  
A1I0O N1  N1  N 0 1 N N N N N N -6.340 -8.460  -16.756 0.394  0.136  -0.001 N1  A1I0O 6  
A1I0O N2  N2  N 0 1 Y N N N N N -2.688 -9.001  -18.727 4.237  -1.543 0.000  N2  A1I0O 7  
A1I0O C3  C6  C 0 1 N N N N N N -7.935 -7.215  -15.354 -2.038 -0.123 -0.000 C3  A1I0O 8  
A1I0O N3  N3  N 0 1 Y N N N N N -3.778 -8.580  -18.072 2.988  -1.241 0.005  N3  A1I0O 9  
A1I0O O1  O1  O 0 1 N N N N N N -6.180 -5.441  -16.917 -4.289 -1.523 0.000  O1  A1I0O 10 
A1I0O C1  C7  C 0 1 N N N N N N -7.376 -5.101  -16.747 -4.509 -0.335 0.000  C1  A1I0O 11 
A1I0O O2  O2  O 0 1 N N N N N N -7.823 -3.920  -16.840 -5.774 0.114  0.000  O2  A1I0O 12 
A1I0O C2  C8  C 0 1 N N N N N N -8.345 -6.215  -16.390 -3.362 0.643  -0.000 C2  A1I0O 13 
A1I0O O3  O3  O 0 1 N N N N N N -6.593 -10.632 -17.201 1.563  2.024  -0.001 O3  A1I0O 14 
A1I0O H6  H1  H 0 1 N N N N N N -8.388 -8.882  -16.574 -0.931 1.497  0.889  H6  A1I0O 15 
A1I0O H5  H2  H 0 1 N N N N N N -7.397 -9.247  -15.121 -0.931 1.497  -0.891 H5  A1I0O 16 
A1I0O H8  H3  H 0 1 N N N N N N -4.393 -11.789 -18.589 4.397  1.680  -0.002 H8  A1I0O 17 
A1I0O H9  H4  H 0 1 N N N N N N -2.069 -10.884 -19.605 6.068  -0.374 -0.004 H9  A1I0O 18 
A1I0O H7  H5  H 0 1 N N N N N N -5.841 -7.603  -16.882 0.393  -0.834 -0.000 H7  A1I0O 19 
A1I0O H10 H6  H 0 1 N N N N N N -1.900 -8.425  -18.945 4.589  -2.447 0.000  H10 A1I0O 20 
A1I0O H3  H7  H 0 1 N N N N N N -7.070 -6.817  -14.804 -1.981 -0.750 -0.890 H3  A1I0O 21 
A1I0O H4  H8  H 0 1 N N N N N N -8.774 -7.365  -14.659 -1.981 -0.750 0.890  H4  A1I0O 22 
A1I0O H11 H9  H 0 1 N N N N N N -7.113 -3.328  -17.059 -6.476 -0.551 0.000  H11 A1I0O 23 
A1I0O H1  H10 H 0 1 N N N N N N -9.270 -5.739  -16.033 -3.419 1.270  0.890  H1  A1I0O 24 
A1I0O H2  H11 H 0 1 N N N N N N -8.553 -6.773  -17.315 -3.420 1.270  -0.890 H2  A1I0O 25 
# 
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 
A1I0O C8 N2  SING Y N 1  
A1I0O C8 C7  DOUB Y N 2  
A1I0O N2 N3  SING Y N 3  
A1I0O C7 C6  SING Y N 4  
A1I0O N3 C6  DOUB Y N 5  
A1I0O C6 C5  SING N N 6  
A1I0O C5 O3  DOUB N N 7  
A1I0O C5 N1  SING N N 8  
A1I0O O1 C1  DOUB N N 9  
A1I0O O2 C1  SING N N 10 
A1I0O N1 C4  SING N N 11 
A1I0O C1 C2  SING N N 12 
A1I0O C2 C3  SING N N 13 
A1I0O C4 C3  SING N N 14 
A1I0O C4 H6  SING N N 15 
A1I0O C4 H5  SING N N 16 
A1I0O C7 H8  SING N N 17 
A1I0O C8 H9  SING N N 18 
A1I0O N1 H7  SING N N 19 
A1I0O N2 H10 SING N N 20 
A1I0O C3 H3  SING N N 21 
A1I0O C3 H4  SING N N 22 
A1I0O O2 H11 SING N N 23 
A1I0O C2 H1  SING N N 24 
A1I0O C2 H2  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 
A1I0O InChI            InChI                1.06  "InChI=1S/C8H11N3O3/c12-7(13)2-1-4-9-8(14)6-3-5-10-11-6/h3,5H,1-2,4H2,(H,9,14)(H,10,11)(H,12,13)" 
A1I0O InChIKey         InChI                1.06  TXDAWKRCWXQSRI-UHFFFAOYSA-N                                                                       
A1I0O SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCNC(=O)c1cc[nH]n1"                                                                       
A1I0O SMILES           CACTVS               3.385 "OC(=O)CCCNC(=O)c1cc[nH]n1"                                                                       
A1I0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]nc1C(=O)NCCCC(=O)O"                                                                       
A1I0O SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]nc1C(=O)NCCCC(=O)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1I0O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic 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 
A1I0O "Create component" 2025-01-31 PDBE 
A1I0O "Initial release"  2025-04-30 RCSB 
# 
