data_JIK
# 
_chem_comp.id                                    JIK 
_chem_comp.name                                  "1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-27 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        231.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JIK 
_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        7ZJQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JIK C2  C1  C 0 1 Y N N -6.587 -6.211  10.777 0.065  -0.070 -0.006 C2  JIK 1  
JIK C7  C2  C 0 1 Y N N -8.614 -5.385  10.118 0.343  2.212  0.053  C7  JIK 2  
JIK C8  C3  C 0 1 Y N N -6.528 -3.799  10.473 -2.049 1.117  0.018  C8  JIK 3  
JIK C9  C4  C 0 1 N N N -4.316 -2.664  10.889 -4.151 -0.221 0.000  C9  JIK 4  
JIK C10 C5  C 0 1 Y N N -4.620 -5.095  11.158 -1.894 -1.290 -0.051 C10 JIK 5  
JIK C11 C6  C 0 1 N N N -7.209 -8.629  10.953 2.502  -0.692 -0.004 C11 JIK 6  
JIK C14 C7  C 0 1 N N N -8.141 -9.205  12.035 3.382  -0.455 -1.244 C14 JIK 7  
JIK C15 C8  C 0 1 N N N -7.395 -9.505  9.702  3.406  -0.472 1.226  C15 JIK 8  
JIK C16 C9  C 0 1 N N N -8.286 -10.694 10.142 4.840  -0.720 0.694  C16 JIK 9  
JIK N1  N1  N 0 1 Y N N -7.502 -7.217  10.668 1.390  0.261  0.012  N1  JIK 10 
JIK N3  N2  N 0 1 Y N N -8.717 -6.682  10.257 1.518  1.653  0.048  N3  JIK 11 
JIK C4  C10 C 0 1 Y N N -7.243 -5.007  10.441 -0.653 1.144  0.026  C4  JIK 12 
JIK N5  N3  N 0 1 Y N N -5.313 -6.211  11.129 -0.584 -1.230 -0.039 N5  JIK 13 
JIK C6  C11 C 0 1 Y N N -5.193 -3.852  10.865 -2.679 -0.128 -0.011 C6  JIK 14 
JIK O12 O1  O 0 1 N N N -3.110 -2.818  11.001 -4.750 -1.428 -0.028 O12 JIK 15 
JIK O13 O2  O 0 1 N N N -4.817 -1.430  10.738 -4.823 0.790  0.034  O13 JIK 16 
JIK C17 C12 C 0 1 N N N -8.229 -10.705 11.697 4.790  -0.099 -0.724 C17 JIK 17 
JIK H1  H1  H 0 1 N N N -9.404 -4.713  9.817  0.140  3.272  0.078  H1  JIK 18 
JIK H2  H2  H 0 1 N N N -6.996 -2.864  10.204 -2.624 2.031  0.049  H2  JIK 19 
JIK H3  H3  H 0 1 N N N -3.572 -5.138  11.417 -2.379 -2.255 -0.078 H3  JIK 20 
JIK H4  H4  H 0 1 N N N -6.169 -8.726  11.298 2.119  -1.712 -0.007 H4  JIK 21 
JIK H5  H5  H 0 1 N N N -7.714 -9.055  13.038 3.425  -1.360 -1.849 H5  JIK 22 
JIK H6  H6  H 0 1 N N N -9.134 -8.735  11.985 2.981  0.370  -1.834 H6  JIK 23 
JIK H7  H7  H 0 1 N N N -6.421 -9.869  9.342  3.308  0.550  1.594  H7  JIK 24 
JIK H8  H8  H 0 1 N N N -7.889 -8.932  8.904  3.162  -1.186 2.012  H8  JIK 25 
JIK H9  H9  H 0 1 N N N -9.320 -10.548 9.796  5.576  -0.209 1.314  H9  JIK 26 
JIK H10 H10 H 0 1 N N N -7.894 -11.638 9.737  5.052  -1.788 0.641  H10 JIK 27 
JIK H11 H11 H 0 1 N N N -2.677 -1.973  10.961 -5.717 -1.438 -0.020 H11 JIK 28 
JIK H12 H12 H 0 1 N N N -9.136 -11.157 12.125 5.555  -0.541 -1.361 H12 JIK 29 
JIK H13 H13 H 0 1 N N N -7.343 -11.247 12.059 4.915  0.983  -0.671 H13 JIK 30 
# 
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 
JIK C15 C16 SING N N 1  
JIK C15 C11 SING N N 2  
JIK C7  N3  DOUB Y N 3  
JIK C7  C4  SING Y N 4  
JIK C16 C17 SING N N 5  
JIK N3  N1  SING Y N 6  
JIK C4  C8  DOUB Y N 7  
JIK C4  C2  SING Y N 8  
JIK C8  C6  SING Y N 9  
JIK N1  C2  SING Y N 10 
JIK N1  C11 SING N N 11 
JIK O13 C9  DOUB N N 12 
JIK C2  N5  DOUB Y N 13 
JIK C6  C9  SING N N 14 
JIK C6  C10 DOUB Y N 15 
JIK C9  O12 SING N N 16 
JIK C11 C14 SING N N 17 
JIK N5  C10 SING Y N 18 
JIK C17 C14 SING N N 19 
JIK C7  H1  SING N N 20 
JIK C8  H2  SING N N 21 
JIK C10 H3  SING N N 22 
JIK C11 H4  SING N N 23 
JIK C14 H5  SING N N 24 
JIK C14 H6  SING N N 25 
JIK C15 H7  SING N N 26 
JIK C15 H8  SING N N 27 
JIK C16 H9  SING N N 28 
JIK C16 H10 SING N N 29 
JIK O12 H11 SING N N 30 
JIK C17 H12 SING N N 31 
JIK C17 H13 SING N N 32 
# 
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 
JIK InChI            InChI                1.06  "InChI=1S/C12H13N3O2/c16-12(17)9-5-8-7-14-15(11(8)13-6-9)10-3-1-2-4-10/h5-7,10H,1-4H2,(H,16,17)" 
JIK InChIKey         InChI                1.06  OJOATUNPRXJFJJ-UHFFFAOYSA-N                                                                      
JIK SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cnc2n(ncc2c1)C3CCCC3"                                                                   
JIK SMILES           CACTVS               3.385 "OC(=O)c1cnc2n(ncc2c1)C3CCCC3"                                                                   
JIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2cnn(c2ncc1C(=O)O)C3CCCC3"                                                                   
JIK SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2cnn(c2ncc1C(=O)O)C3CCCC3"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           JIK 
_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        "1-cyclopentylpyrazolo[3,4-b]pyridine-5-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 
JIK "Create component"  2022-04-27 PDBE 
JIK "Initial release"   2022-07-13 RCSB 
JIK "Modify descriptor" 2022-08-22 RCSB 
# 
