data_A1JE4
# 
_chem_comp.id                                    A1JE4 
_chem_comp.name                                  "(1~{S},4~{R})-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)cyclopent-2-en-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        178.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE4 
_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        9RDY 
_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 
A1JE4 C10 C1  C 0 1 N N N N N N -15.020 5.748 -19.470 0.061  2.234  -0.180 C10 A1JE4 1  
A1JE4 C01 C2  C 0 1 N N N N N N -15.230 0.891 -20.974 -2.487 -2.161 0.171  C01 A1JE4 2  
A1JE4 C02 C3  C 0 1 Y N N N N N -15.447 2.330 -20.616 -2.160 -0.691 0.106  C02 A1JE4 3  
A1JE4 C03 C4  C 0 1 Y N N N N N -14.601 3.250 -20.021 -0.926 -0.154 -0.029 C03 A1JE4 4  
A1JE4 C04 C5  C 0 1 N N R N N N -13.177 3.046 -19.493 0.367  -0.919 -0.143 C04 A1JE4 5  
A1JE4 C05 C6  C 0 1 N N N N N N -12.117 2.711 -20.596 1.320  -0.542 1.015  C05 A1JE4 6  
A1JE4 C06 C7  C 0 1 N N S N N N -11.089 1.792 -19.925 2.693  -0.575 0.305  C06 A1JE4 7  
A1JE4 C07 C8  C 0 1 N N N N N N -11.906 1.121 -18.851 2.377  -0.330 -1.153 C07 A1JE4 8  
A1JE4 C08 C9  C 0 1 N N N N N N -13.053 1.819 -18.615 1.109  -0.518 -1.396 C08 A1JE4 9  
A1JE4 C09 C10 C 0 1 Y N N N N N -15.377 4.380 -20.020 -1.062 1.238  -0.046 C09 A1JE4 10 
A1JE4 N01 N1  N 0 1 Y N N N N N -16.647 4.205 -20.602 -2.332 1.526  0.075  N01 A1JE4 11 
A1JE4 N02 N2  N 0 1 Y N N N N N -16.698 2.885 -20.951 -3.046 0.325  0.168  N02 A1JE4 12 
A1JE4 O01 O1  O 0 1 N N N N N N -10.613 0.795 -20.858 3.540  0.459  0.811  O01 A1JE4 13 
A1JE4 H11 H1  H 0 1 N N N N N N -15.865 6.436 -19.621 0.230  2.452  -1.235 H11 A1JE4 14 
A1JE4 H12 H2  H 0 1 N N N N N N -14.802 5.665 -18.395 -0.204 3.153  0.343  H12 A1JE4 15 
A1JE4 H13 H3  H 0 1 N N N N N N -14.134 6.134 -19.995 0.970  1.818  0.255  H13 A1JE4 16 
A1JE4 H01 H4  H 0 1 N N N N N N -15.541 0.253 -20.134 -2.463 -2.493 1.209  H01 A1JE4 17 
A1JE4 H03 H5  H 0 1 N N N N N N -15.825 0.641 -21.865 -3.482 -2.330 -0.242 H03 A1JE4 18 
A1JE4 H02 H6  H 0 1 N N N N N N -14.164 0.723 -21.187 -1.753 -2.722 -0.408 H02 A1JE4 19 
A1JE4 H04 H7  H 0 1 N N N N N N -12.855 3.940 -18.938 0.174  -1.992 -0.141 H04 A1JE4 20 
A1JE4 H05 H8  H 0 1 N N N N N N -12.595 2.197 -21.443 1.099  0.456  1.395  H05 A1JE4 21 
A1JE4 H06 H9  H 0 1 N N N N N N -11.632 3.632 -20.953 1.276  -1.282 1.815  H06 A1JE4 22 
A1JE4 H07 H10 H 0 1 N N N N N N -10.266 2.378 -19.490 3.165  -1.549 0.434  H07 A1JE4 23 
A1JE4 H09 H11 H 0 1 N N N N N N -11.622 0.213 -18.339 3.105  -0.037 -1.895 H09 A1JE4 24 
A1JE4 H10 H12 H 0 1 N N N N N N -13.792 1.529 -17.883 0.650  -0.402 -2.367 H10 A1JE4 25 
A1JE4 H14 H13 H 0 1 N N N N N N -17.473 2.406 -21.364 -4.008 0.238  0.262  H14 A1JE4 26 
A1JE4 H08 H14 H 0 1 N N N N N N -9.978  0.235 -20.427 4.416  0.486  0.401  H08 A1JE4 27 
# 
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 
A1JE4 C01 C02 SING N N 1  
A1JE4 C02 C03 DOUB Y N 2  
A1JE4 C02 N02 SING Y N 3  
A1JE4 C03 C04 SING N N 4  
A1JE4 C03 C09 SING Y N 5  
A1JE4 C04 C05 SING N N 6  
A1JE4 C04 C08 SING N N 7  
A1JE4 C05 C06 SING N N 8  
A1JE4 C06 O01 SING N N 9  
A1JE4 C06 C07 SING N N 10 
A1JE4 C07 C08 DOUB N N 11 
A1JE4 C09 C10 SING N N 12 
A1JE4 C09 N01 DOUB Y N 13 
A1JE4 N01 N02 SING Y N 14 
A1JE4 C10 H11 SING N N 15 
A1JE4 C10 H12 SING N N 16 
A1JE4 C10 H13 SING N N 17 
A1JE4 C01 H01 SING N N 18 
A1JE4 C01 H03 SING N N 19 
A1JE4 C01 H02 SING N N 20 
A1JE4 C04 H04 SING N N 21 
A1JE4 C05 H05 SING N N 22 
A1JE4 C05 H06 SING N N 23 
A1JE4 C06 H07 SING N N 24 
A1JE4 C07 H09 SING N N 25 
A1JE4 C08 H10 SING N N 26 
A1JE4 N02 H14 SING N N 27 
A1JE4 O01 H08 SING N N 28 
# 
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 
A1JE4 InChI            InChI                1.06  "InChI=1S/C10H14N2O/c1-6-10(7(2)12-11-6)8-3-4-9(13)5-8/h3-4,8-9,13H,5H2,1-2H3,(H,11,12)/t8-,9+/m0/s1" 
A1JE4 InChIKey         InChI                1.06  GQAULXNKFCLCAG-DTWKUNHWSA-N                                                                           
A1JE4 SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]nc(C)c1[C@@H]2C[C@H](O)C=C2"                                                                  
A1JE4 SMILES           CACTVS               3.385 "Cc1[nH]nc(C)c1[CH]2C[CH](O)C=C2"                                                                     
A1JE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)[C@@H]2C[C@@H](C=C2)O"                                                               
A1JE4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n[nH]1)C)C2CC(C=C2)O"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JE4 
_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~{S},4~{R})-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)cyclopent-2-en-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JE4 "Create component" 2025-06-03 PDBE 
A1JE4 "Initial release"  2025-12-31 RCSB 
# 
