data_0CI
# 
_chem_comp.id                                    0CI 
_chem_comp.name                                  "5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-07 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        353.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0CI 
_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        7N5Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
0CI C6  C1  C 0 1 N N N N N N -25.553 -8.384  1.854  -3.360 0.091  -1.459 C6  0CI 1  
0CI C7  C2  C 0 1 N N N N N N -24.970 -7.125  2.529  -1.911 -0.414 -1.628 C7  0CI 2  
0CI C8  C3  C 0 1 N N S N N N -23.494 -7.208  2.041  -1.461 -0.675 -0.167 C8  0CI 3  
0CI C10 C4  C 0 1 N N N N N N -23.176 -8.732  2.111  -2.774 -1.189 0.476  C10 0CI 4  
0CI C15 C5  C 0 1 Y N N N N N -19.968 -5.257  -0.976 3.440  -0.304 0.126  C15 0CI 5  
0CI C17 C6  C 0 1 Y N N N N N -21.013 -5.259  -3.220 4.294  -2.608 0.155  C17 0CI 6  
0CI C20 C7  C 0 1 Y N N N N N -23.375 -6.345  -2.081 1.668  -3.556 -0.009 C20 0CI 7  
0CI C21 C8  C 0 1 Y N N N N N -22.253 -6.061  -1.257 1.899  -2.175 0.018  C21 0CI 8  
0CI C22 C9  C 0 1 N N N N N N -19.026 -5.325  1.327  2.545  1.998  0.089  C22 0CI 9  
0CI C26 C10 C 0 1 N N N N N N -17.865 -5.327  3.182  2.126  4.170  0.072  C26 0CI 10 
0CI C1  C11 C 0 1 N N N N N N -23.677 -12.893 1.125  -7.341 0.816  0.430  C1  0CI 11 
0CI C2  C12 C 0 1 N N N N N N -23.651 -11.776 2.021  -6.053 0.690  -0.387 C2  0CI 12 
0CI C3  C13 C 0 1 N N N N N N -24.714 -10.754 1.925  -5.056 -0.146 0.373  C3  0CI 13 
0CI O4  O1  O 0 1 N N N N N N -25.856 -11.140 1.797  -5.346 -0.596 1.461  O4  0CI 14 
0CI N5  N1  N 0 1 N N N N N N -24.484 -9.417  1.953  -3.841 -0.392 -0.156 N5  0CI 15 
0CI O11 O2  O 0 1 N N N N N N -23.427 -6.783  0.679  -0.441 -1.674 -0.116 O11 0CI 16 
0CI C12 C14 C 0 1 Y N N N N N -22.288 -6.307  0.134  0.840  -1.241 -0.036 C12 0CI 17 
0CI N13 N2  N 0 1 Y N N N N N -21.256 -6.031  0.894  1.097  0.049  -0.004 N13 0CI 18 
0CI C14 C15 C 0 1 Y N N N N N -20.124 -5.538  0.381  2.340  0.533  0.069  C14 0CI 19 
0CI C16 C16 C 0 1 Y N N N N N -21.062 -5.517  -1.832 3.231  -1.694 0.101  C16 0CI 20 
0CI C18 C17 C 0 1 Y N N N N N -22.123 -5.554  -3.994 4.031  -3.945 0.126  C18 0CI 21 
0CI C19 C18 C 0 1 Y N N N N N -23.289 -6.102  -3.421 2.724  -4.416 0.045  C19 0CI 22 
0CI N23 N3  N 0 1 N N N N N N -17.853 -4.875  0.998  3.697  2.605  0.151  N23 0CI 23 
0CI N24 N4  N 0 1 N N N N N N -17.091 -4.871  2.171  3.461  3.986  0.142  N24 0CI 24 
0CI O27 O3  O 0 1 N N N N N N -17.514 -5.468  4.329  1.548  5.242  0.044  O27 0CI 25 
0CI N28 N5  N 0 1 N N N N N N -19.073 -5.609  2.688  1.548  2.953  0.038  N28 0CI 26 
0CI H1  H1  H 0 1 N N N N N N -25.794 -8.179  0.800  -3.378 1.180  -1.480 H1  0CI 27 
0CI H2  H2  H 0 1 N N N N N N -26.460 -8.717  2.379  -3.987 -0.308 -2.257 H2  0CI 28 
0CI H3  H3  H 0 1 N N N N N N -25.465 -6.208  2.176  -1.890 -1.336 -2.209 H3  0CI 29 
0CI H4  H4  H 0 1 N N N N N N -25.040 -7.181  3.625  -1.289 0.349  -2.096 H4  0CI 30 
0CI H5  H5  H 0 1 N N N N N N -22.827 -6.636  2.703  -1.128 0.247  0.310  H5  0CI 31 
0CI H6  H6  H 0 1 N N N N N N -22.723 -8.986  3.081  -2.913 -2.248 0.259  H6  0CI 32 
0CI H7  H7  H 0 1 N N N N N N -22.491 -9.020  1.300  -2.760 -1.022 1.553  H7  0CI 33 
0CI H8  H8  H 0 1 N N N N N N -19.042 -4.854  -1.360 4.439  0.102  0.185  H8  0CI 34 
0CI H9  H9  H 0 1 N N N N N N -20.125 -4.839  -3.670 5.313  -2.254 0.218  H9  0CI 35 
0CI H10 H10 H 0 1 N N N N N N -24.282 -6.747  -1.654 0.659  -3.937 -0.072 H10 0CI 36 
0CI H11 H11 H 0 1 N N N N N N -22.820 -13.550 1.333  -7.757 -0.176 0.607  H11 0CI 37 
0CI H12 H12 H 0 1 N N N N N N -24.612 -13.454 1.266  -7.120 1.293  1.385  H12 0CI 38 
0CI H13 H13 H 0 1 N N N N N N -23.619 -12.532 0.088  -8.062 1.420  -0.120 H13 0CI 39 
0CI H14 H14 H 0 1 N N N N N N -23.686 -12.182 3.043  -6.274 0.213  -1.342 H14 0CI 40 
0CI H15 H15 H 0 1 N N N N N N -22.693 -11.260 1.864  -5.637 1.682  -0.564 H15 0CI 41 
0CI H16 H16 H 0 1 N N N N N N -22.095 -5.361  -5.056 4.850  -4.649 0.167  H16 0CI 42 
0CI H17 H17 H 0 1 N N N N N N -24.131 -6.334  -4.056 2.543  -5.481 0.024  H17 0CI 43 
0CI H18 H18 H 0 1 N N N N N N -16.137 -4.581  2.249  4.134  4.683  0.179  H18 0CI 44 
0CI H19 H19 H 0 1 N N N N N N -19.860 -5.957  3.198  0.595  2.778  -0.016 H19 0CI 45 
# 
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 
0CI C18 C19 DOUB Y N 1  
0CI C18 C17 SING Y N 2  
0CI C19 C20 SING Y N 3  
0CI C17 C16 DOUB Y N 4  
0CI C20 C21 DOUB Y N 5  
0CI C16 C21 SING Y N 6  
0CI C16 C15 SING Y N 7  
0CI C21 C12 SING Y N 8  
0CI C15 C14 DOUB Y N 9  
0CI C12 O11 SING N N 10 
0CI C12 N13 DOUB Y N 11 
0CI C14 N13 SING Y N 12 
0CI C14 C22 SING N N 13 
0CI O11 C8  SING N N 14 
0CI N23 C22 DOUB N N 15 
0CI N23 N24 SING N N 16 
0CI C1  C2  SING N N 17 
0CI C22 N28 SING N N 18 
0CI O4  C3  DOUB N N 19 
0CI C6  N5  SING N N 20 
0CI C6  C7  SING N N 21 
0CI C3  N5  SING N N 22 
0CI C3  C2  SING N N 23 
0CI N5  C10 SING N N 24 
0CI C8  C10 SING N N 25 
0CI C8  C7  SING N N 26 
0CI N24 C26 SING N N 27 
0CI N28 C26 SING N N 28 
0CI C26 O27 DOUB N N 29 
0CI C6  H1  SING N N 30 
0CI C6  H2  SING N N 31 
0CI C7  H3  SING N N 32 
0CI C7  H4  SING N N 33 
0CI C8  H5  SING N N 34 
0CI C10 H6  SING N N 35 
0CI C10 H7  SING N N 36 
0CI C15 H8  SING N N 37 
0CI C17 H9  SING N N 38 
0CI C20 H10 SING N N 39 
0CI C1  H11 SING N N 40 
0CI C1  H12 SING N N 41 
0CI C1  H13 SING N N 42 
0CI C2  H14 SING N N 43 
0CI C2  H15 SING N N 44 
0CI C18 H16 SING N N 45 
0CI C19 H17 SING N N 46 
0CI N24 H18 SING N N 47 
0CI N28 H19 SING N N 48 
# 
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 
0CI SMILES           ACDLabs              12.01 "CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1"                                                                                                              
0CI InChI            InChI                1.03  "InChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1" 
0CI InChIKey         InChI                1.03  HTXPJYDZXSMZTC-LBPRGKRZSA-N                                                                                                                                   
0CI SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4"                                                                                                          
0CI SMILES           CACTVS               3.385 "CCC(=O)N1CC[CH](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4"                                                                                                            
0CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@@H](C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4"                                                                                                          
0CI SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC(C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4"                                                                                                               
# 
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 
0CI "SYSTEMATIC NAME" ACDLabs              12.01 "5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one" 
0CI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0CI "Create component" 2021-06-07 RCSB 
0CI "Initial release"  2021-09-08 RCSB 
0CI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0CI 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
