data_A1AYA
# 
_chem_comp.id                                    A1AYA 
_chem_comp.name                                  "[2-(4-methylpiperazin-1-yl)phenyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 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                        206.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYA 
_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        7HAU 
_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 
A1AYA C10  C1  C 0 1 Y N N N N N -1.045 -12.834 -23.444 3.171  -0.023 0.005  C10  A1AYA 1  
A1AYA C12  C2  C 0 1 N N N N N N -2.467 -10.789 -23.308 1.621  1.941  -0.025 C12  A1AYA 2  
A1AYA C1   C3  C 0 1 N N N N N N 1.663  -6.585  -25.834 -4.719 0.313  0.003  C1   A1AYA 3  
A1AYA C11  C4  C 0 1 Y N N N N N -1.129 -11.445 -23.537 1.876  0.455  -0.007 C11  A1AYA 4  
A1AYA C2   C5  C 0 1 N N N N N N -0.538 -7.092  -24.830 -2.631 0.182  -1.217 C2   A1AYA 5  
A1AYA C3   C6  C 0 1 N N N N N N -0.564 -8.578  -25.097 -1.227 -0.430 -1.200 C3   A1AYA 6  
A1AYA C4   C7  C 0 1 N N N N N N 0.576  -8.437  -22.915 -1.211 -0.327 1.218  C4   A1AYA 7  
A1AYA C5   C8  C 0 1 N N N N N N 1.532  -7.443  -23.530 -2.615 0.284  1.202  C5   A1AYA 8  
A1AYA C6   C9  C 0 1 Y N N N N N 0.036  -10.725 -23.852 0.809  -0.434 -0.002 C6   A1AYA 9  
A1AYA C7   C10 C 0 1 Y N N N N N 1.231  -11.401 -24.042 1.049  -1.802 0.014  C7   A1AYA 10 
A1AYA C8   C11 C 0 1 Y N N N N N 1.285  -12.778 -23.944 2.347  -2.274 0.026  C8   A1AYA 11 
A1AYA C9   C12 C 0 1 Y N N N N N 0.149  -13.493 -23.645 3.407  -1.386 0.016  C9   A1AYA 12 
A1AYA N1   N1  N 0 1 N N N N N N 0.860  -6.618  -24.582 -3.339 -0.192 0.015  N1   A1AYA 13 
A1AYA N2   N2  N 0 1 N N N N N N 0.007  -9.296  -23.956 -0.503 0.047  -0.014 N2   A1AYA 14 
A1AYA O1   O1  O 0 1 N N N N N N -3.369 -10.978 -24.393 2.868  2.638  -0.027 O1   A1AYA 15 
A1AYA HC11 H1  H 0 0 N N N N N N -1.932 -13.404 -23.210 4.002  0.668  0.002  HC11 A1AYA 16 
A1AYA HC12 H2  H 0 0 N N N N N N -2.916 -11.216 -22.399 1.057  2.201  -0.921 HC12 A1AYA 17 
A1AYA HC13 H3  H 0 0 N N N N N N -2.309 -9.710  -23.167 1.048  2.222  0.859  HC13 A1AYA 18 
A1AYA HC15 H4  H 0 0 N N N N N N 2.680  -6.232  -25.609 -5.253 -0.108 -0.849 HC15 A1AYA 19 
A1AYA HC16 H5  H 0 0 N N N N N N 1.713  -7.596  -26.264 -5.220 0.023  0.926  HC16 A1AYA 20 
A1AYA HC14 H6  H 0 0 N N N N N N 1.190  -5.902  -26.555 -4.707 1.400  -0.077 HC14 A1AYA 21 
A1AYA HC3  H7  H 0 1 N N N N N N -1.154 -6.874  -23.945 -2.554 1.267  -1.277 HC3  A1AYA 22 
A1AYA HC2  H8  H 0 1 N N N N N N -0.948 -6.562  -25.702 -3.180 -0.193 -2.080 HC2  A1AYA 23 
A1AYA HC5  H9  H 0 1 N N N N N N -1.603 -8.904  -25.250 -1.305 -1.516 -1.167 HC5  A1AYA 24 
A1AYA HC4  H10 H 0 1 N N N N N N 0.026  -8.797  -25.999 -0.690 -0.130 -2.099 HC4  A1AYA 25 
A1AYA HC7  H11 H 0 1 N N N N N N -0.235 -7.895  -22.406 -0.662 0.048  2.082  HC7  A1AYA 26 
A1AYA HC6  H12 H 0 1 N N N N N N 1.116  -9.058  -22.185 -1.288 -1.413 1.279  HC6  A1AYA 27 
A1AYA HC8  H13 H 0 1 N N N N N N 2.372  -7.989  -23.985 -3.152 -0.015 2.101  HC8  A1AYA 28 
A1AYA HC9  H14 H 0 1 N N N N N N 1.912  -6.777  -22.741 -2.537 1.371  1.169  HC9  A1AYA 29 
A1AYA HC   H15 H 0 1 N N N N N N 2.129  -10.846 -24.269 0.221  -2.496 0.018  HC   A1AYA 30 
A1AYA HC1  H16 H 0 1 N N N N N N 2.221  -13.294 -24.102 2.534  -3.337 0.039  HC1  A1AYA 31 
A1AYA HC10 H17 H 0 0 N N N N N N 0.192  -14.569 -23.568 4.421  -1.758 0.025  HC10 A1AYA 32 
A1AYA HO   H19 H 0 1 N N N N N N -4.193 -10.547 -24.199 2.780  3.601  -0.038 HO   A1AYA 33 
# 
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 
A1AYA C1  N1   SING N N 1  
A1AYA N1  C2   SING N N 2  
A1AYA N1  C5   SING N N 3  
A1AYA C2  C3   SING N N 4  
A1AYA C3  N2   SING N N 5  
A1AYA N2  C4   SING N N 6  
A1AYA N2  C6   SING N N 7  
A1AYA C4  C5   SING N N 8  
A1AYA C6  C7   DOUB Y N 9  
A1AYA C6  C11  SING Y N 10 
A1AYA C7  C8   SING Y N 11 
A1AYA C8  C9   DOUB Y N 12 
A1AYA C9  C10  SING Y N 13 
A1AYA C10 C11  DOUB Y N 14 
A1AYA C11 C12  SING N N 15 
A1AYA C12 O1   SING N N 16 
A1AYA C10 HC11 SING N N 17 
A1AYA C12 HC12 SING N N 18 
A1AYA C12 HC13 SING N N 19 
A1AYA C1  HC15 SING N N 20 
A1AYA C1  HC16 SING N N 21 
A1AYA C1  HC14 SING N N 22 
A1AYA C2  HC3  SING N N 23 
A1AYA C2  HC2  SING N N 24 
A1AYA C3  HC5  SING N N 25 
A1AYA C3  HC4  SING N N 26 
A1AYA C4  HC7  SING N N 27 
A1AYA C4  HC6  SING N N 28 
A1AYA C5  HC8  SING N N 29 
A1AYA C5  HC9  SING N N 30 
A1AYA C7  HC   SING N N 31 
A1AYA C8  HC1  SING N N 32 
A1AYA C9  HC10 SING N N 33 
A1AYA O1  HO   SING N N 34 
# 
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 
A1AYA SMILES           ACDLabs              12.01 "CN1CCN(CC1)c1ccccc1CO"                                                             
A1AYA InChI            InChI                1.06  "InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,15H,6-10H2,1H3" 
A1AYA InChIKey         InChI                1.06  TWPYBKBPHCMUIS-UHFFFAOYSA-N                                                         
A1AYA SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccccc2CO"                                                             
A1AYA SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccccc2CO"                                                             
A1AYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccccc2CO"                                                             
A1AYA SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(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 
A1AYA "SYSTEMATIC NAME" ACDLabs              12.01 "[2-(4-methylpiperazin-1-yl)phenyl]methanol" 
A1AYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-(4-methylpiperazin-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 
A1AYA "Create component" 2024-07-11 RCSB 
A1AYA "Initial release"  2025-03-26 RCSB 
# 
