data_A1AXJ
# 
_chem_comp.id                                    A1AXJ 
_chem_comp.name                                  "[2-(4-ethylpiperazin-1-yl)phenyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        220.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXJ 
_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        7H9S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AXJ C5   C1  C 0 1 Y N N N N N -0.287 -10.436 -24.327 1.156  0.432  0.020  C5   A1AXJ 1  
A1AXJ C7   C2  C 0 1 Y N N N N N 0.976  -12.417 -23.825 2.649  2.309  0.044  C7   A1AXJ 2  
A1AXJ C8   C3  C 0 1 Y N N N N N -0.185 -13.153 -23.764 3.727  1.450  -0.060 C8   A1AXJ 3  
A1AXJ C11  C4  C 0 1 N N N N N N -2.828 -10.550 -24.516 2.021  -1.917 -0.156 C11  A1AXJ 4  
A1AXJ C12  C5  C 0 1 N N N N N N -0.026 -8.007  -23.637 -0.945 0.438  -1.062 C12  A1AXJ 5  
A1AXJ C13  C6  C 0 1 N N N N N N 1.145  -7.179  -24.106 -2.332 -0.208 -1.035 C13  A1AXJ 6  
A1AXJ N1   N1  N 0 1 N N N N N N 0.896  -6.619  -25.471 -2.978 0.081  0.253  N1   A1AXJ 7  
A1AXJ C10  C7  C 0 1 Y N N N N N -1.479 -11.175 -24.264 2.242  -0.428 -0.085 C10  A1AXJ 8  
A1AXJ C9   C8  C 0 1 Y N N N N N -1.400 -12.537 -23.976 3.524  0.083  -0.125 C9   A1AXJ 9  
A1AXJ C1   C9  C 0 1 N N N N N N 2.578  -4.805  -24.970 -5.214 0.285  -0.725 C1   A1AXJ 10 
A1AXJ C2   C10 C 0 1 N N N N N N 2.057  -5.808  -25.963 -4.344 -0.459 0.290  C2   A1AXJ 11 
A1AXJ C3   C11 C 0 1 N N N N N N 0.546  -7.688  -26.458 -2.176 -0.439 1.370  C3   A1AXJ 12 
A1AXJ C4   C12 C 0 1 N N N N N N -0.615 -8.523  -25.973 -0.789 0.207  1.342  C4   A1AXJ 13 
A1AXJ C6   C13 C 0 1 Y N N N N N 0.926  -11.062 -24.102 1.364  1.804  0.084  C6   A1AXJ 14 
A1AXJ N2   N2  N 0 1 N N N N N N -0.326 -9.036  -24.632 -0.143 -0.082 0.054  N2   A1AXJ 15 
A1AXJ O1   O1  O 0 1 N N N N N N -3.903 -11.232 -23.903 3.283  -2.587 -0.138 O1   A1AXJ 16 
A1AXJ HC1  H1  H 0 1 N N N N N N 1.928  -12.898 -23.656 2.811  3.375  0.095  HC1  A1AXJ 17 
A1AXJ HC8  H2  H 0 1 N N N N N N -0.145 -14.211 -23.551 4.731  1.847  -0.092 HC8  A1AXJ 18 
A1AXJ HC11 H3  H 0 0 N N N N N N -2.809 -9.519  -24.132 1.428  -2.237 0.700  HC11 A1AXJ 19 
A1AXJ HC10 H4  H 0 0 N N N N N N -3.004 -10.533 -25.602 1.492  -2.162 -1.077 HC10 A1AXJ 20 
A1AXJ HC12 H5  H 0 0 N N N N N N -0.904 -7.358  -23.505 -0.452 0.201  -2.005 HC12 A1AXJ 21 
A1AXJ HC13 H6  H 0 0 N N N N N N 0.224  -8.486  -22.679 -1.045 1.519  -0.966 HC13 A1AXJ 22 
A1AXJ HC14 H7  H 0 0 N N N N N N 2.044  -7.812  -24.136 -2.938 0.198  -1.845 HC14 A1AXJ 23 
A1AXJ HC15 H8  H 0 0 N N N N N N 1.304  -6.350  -23.401 -2.233 -1.286 -1.159 HC15 A1AXJ 24 
A1AXJ HC9  H10 H 0 1 N N N N N N -2.307 -13.120 -23.918 4.369  -0.585 -0.206 HC9  A1AXJ 25 
A1AXJ HC18 H11 H 0 0 N N N N N N 3.424  -4.257  -25.411 -5.236 1.346  -0.476 HC18 A1AXJ 26 
A1AXJ HC16 H12 H 0 0 N N N N N N 1.778  -4.096  -24.711 -4.798 0.155  -1.724 HC16 A1AXJ 27 
A1AXJ HC17 H13 H 0 0 N N N N N N 2.913  -5.328  -24.062 -6.227 -0.116 -0.698 HC17 A1AXJ 28 
A1AXJ HC2  H14 H 0 1 N N N N N N 1.740  -5.266  -26.866 -4.322 -1.520 0.040  HC2  A1AXJ 29 
A1AXJ HC3  H15 H 0 1 N N N N N N 2.875  -6.498  -26.218 -4.759 -0.329 1.289  HC3  A1AXJ 30 
A1AXJ HC4  H16 H 0 1 N N N N N N 0.274  -7.218  -27.415 -2.669 -0.202 2.313  HC4  A1AXJ 31 
A1AXJ HC5  H17 H 0 1 N N N N N N 1.420  -8.340  -26.605 -2.076 -1.520 1.273  HC5  A1AXJ 32 
A1AXJ HC7  H18 H 0 1 N N N N N N -1.523 -7.903  -25.940 -0.888 1.285  1.466  HC7  A1AXJ 33 
A1AXJ HC6  H19 H 0 1 N N N N N N -0.772 -9.366  -26.661 -0.183 -0.199 2.152  HC6  A1AXJ 34 
A1AXJ HC   H20 H 0 1 N N N N N N 1.841  -10.489 -24.143 0.521  2.475  0.166  HC   A1AXJ 35 
A1AXJ HO   H21 H 0 1 N N N N N N -4.717 -10.785 -24.103 3.217  -3.551 -0.181 HO   A1AXJ 36 
# 
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 
A1AXJ C1  C2   SING N N 1  
A1AXJ C2  N1   SING N N 2  
A1AXJ N1  C3   SING N N 3  
A1AXJ N1  C13  SING N N 4  
A1AXJ C3  C4   SING N N 5  
A1AXJ C4  N2   SING N N 6  
A1AXJ N2  C5   SING N N 7  
A1AXJ N2  C12  SING N N 8  
A1AXJ C5  C6   DOUB Y N 9  
A1AXJ C5  C10  SING Y N 10 
A1AXJ C6  C7   SING Y N 11 
A1AXJ C7  C8   DOUB Y N 12 
A1AXJ C8  C9   SING Y N 13 
A1AXJ C9  C10  DOUB Y N 14 
A1AXJ C10 C11  SING N N 15 
A1AXJ C11 O1   SING N N 16 
A1AXJ C12 C13  SING N N 17 
A1AXJ C7  HC1  SING N N 18 
A1AXJ C8  HC8  SING N N 19 
A1AXJ C11 HC11 SING N N 20 
A1AXJ C11 HC10 SING N N 21 
A1AXJ C12 HC12 SING N N 22 
A1AXJ C12 HC13 SING N N 23 
A1AXJ C13 HC14 SING N N 24 
A1AXJ C13 HC15 SING N N 25 
A1AXJ C9  HC9  SING N N 26 
A1AXJ C1  HC18 SING N N 27 
A1AXJ C1  HC16 SING N N 28 
A1AXJ C1  HC17 SING N N 29 
A1AXJ C2  HC2  SING N N 30 
A1AXJ C2  HC3  SING N N 31 
A1AXJ C3  HC4  SING N N 32 
A1AXJ C3  HC5  SING N N 33 
A1AXJ C4  HC7  SING N N 34 
A1AXJ C4  HC6  SING N N 35 
A1AXJ C6  HC   SING N N 36 
A1AXJ O1  HO   SING N N 37 
# 
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 
A1AXJ SMILES           ACDLabs              12.01 "CCN1CCN(CC1)c1ccccc1CO"                                                                 
A1AXJ InChI            InChI                1.06  "InChI=1S/C13H20N2O/c1-2-14-7-9-15(10-8-14)13-6-4-3-5-12(13)11-16/h3-6,16H,2,7-11H2,1H3" 
A1AXJ InChIKey         InChI                1.06  KRYOTUHYCVJRAS-UHFFFAOYSA-N                                                              
A1AXJ SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(CC1)c2ccccc2CO"                                                                 
A1AXJ SMILES           CACTVS               3.385 "CCN1CCN(CC1)c2ccccc2CO"                                                                 
A1AXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccccc2CO"                                                                 
A1AXJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)c2ccccc2CO"                                                                 
# 
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 
A1AXJ "SYSTEMATIC NAME" ACDLabs              12.01 "[2-(4-ethylpiperazin-1-yl)phenyl]methanol" 
A1AXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-(4-ethylpiperazin-1-yl)phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXJ "Create component" 2024-07-11 RCSB 
A1AXJ "Initial release"  2025-03-26 RCSB 
# 
