data_A1EE8
# 
_chem_comp.id                                    A1EE8 
_chem_comp.name                                  "[2-(4-methyl-1,4-diazepan-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                         "915707-55-0 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        220.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE8 
_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        9KEB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EE8 N1  N1  N 0 1 N N N N N N 41.052 -15.266 19.213 3.242  -0.150 -0.246 N1  A1EE8 1  
A1EE8 C4  C1  C 0 1 N N N N N N 41.530 -15.567 22.276 0.924  -0.761 1.279  C4  A1EE8 2  
A1EE8 C5  C2  C 0 1 N N N N N N 40.124 -16.992 20.773 1.042  -0.758 -1.111 C5  A1EE8 3  
A1EE8 C6  C3  C 0 1 N N N N N N 41.095 -16.666 19.664 2.289  -0.044 -1.374 C6  A1EE8 4  
A1EE8 C7  C4  C 0 1 Y N N N N N 40.246 -17.443 23.201 -1.031 -0.516 0.018  C7  A1EE8 5  
A1EE8 C8  C5  C 0 1 Y N N N N N 41.105 -18.458 23.619 -1.464 -1.835 0.046  C8  A1EE8 6  
A1EE8 C10 C6  C 0 1 Y N N N N N 39.655 -18.963 25.445 -3.736 -1.089 -0.088 C10 A1EE8 7  
A1EE8 C13 C7  C 0 1 N N N N N N 38.113 -16.072 23.548 -1.492 1.948  -0.096 C13 A1EE8 8  
A1EE8 C1  C8  C 0 1 N N N N N N 39.670 -14.839 18.956 4.623  0.059  -0.702 C1  A1EE8 9  
A1EE8 C11 C9  C 0 1 Y N N N N N 38.808 -17.949 25.050 -3.307 0.226  -0.117 C11 A1EE8 10 
A1EE8 C12 C10 C 0 1 Y N N N N N 39.075 -17.169 23.926 -1.958 0.515  -0.064 C12 A1EE8 11 
A1EE8 C2  C11 C 0 1 N N N N N N 41.736 -14.318 20.097 2.890  0.794  0.785  C2  A1EE8 12 
A1EE8 C3  C12 C 0 1 N N N N N N 41.197 -14.298 21.505 1.997  0.172  1.879  C3  A1EE8 13 
A1EE8 C9  C13 C 0 1 Y N N N N N 40.804 -19.213 24.735 -2.815 -2.118 -0.007 C9  A1EE8 14 
A1EE8 N2  N2  N 0 1 N N N N N N 40.582 -16.672 22.119 0.334  -0.226 0.077  N2  A1EE8 15 
A1EE8 O1  O1  O 0 1 N N N N N N 36.866 -16.209 24.219 -2.625 2.816  -0.181 O1  A1EE8 16 
A1EE8 H2  H2  H 0 1 N N N N N N 42.517 -15.918 21.940 1.382  -1.722 1.049  H2  A1EE8 17 
A1EE8 H3  H3  H 0 1 N N N N N N 41.577 -15.311 23.345 0.137  -0.913 2.018  H3  A1EE8 18 
A1EE8 H4  H4  H 0 1 N N N N N N 39.196 -16.431 20.588 0.391  -0.666 -1.980 H4  A1EE8 19 
A1EE8 H5  H5  H 0 1 N N N N N N 39.914 -18.071 20.734 1.266  -1.811 -0.947 H5  A1EE8 20 
A1EE8 H6  H6  H 0 1 N N N N N N 40.865 -17.312 18.804 2.064  1.008  -1.550 H6  A1EE8 21 
A1EE8 H7  H7  H 0 1 N N N N N N 42.112 -16.881 20.023 2.752  -0.459 -2.269 H7  A1EE8 22 
A1EE8 H8  H8  H 0 1 N N N N N N 42.012 -18.655 23.066 -0.746 -2.639 0.109  H8  A1EE8 23 
A1EE8 H9  H9  H 0 1 N N N N N N 39.415 -19.560 26.312 -4.792 -1.313 -0.130 H9  A1EE8 24 
A1EE8 H10 H10 H 0 1 N N N N N N 38.557 -15.102 23.815 -0.933 2.169  0.813  H10 A1EE8 25 
A1EE8 H11 H11 H 0 1 N N N N N N 37.939 -16.109 22.462 -0.850 2.102  -0.963 H11 A1EE8 26 
A1EE8 H12 H12 H 0 1 N N N N N N 39.666 -13.791 18.621 4.731  1.076  -1.080 H12 A1EE8 27 
A1EE8 H13 H13 H 0 1 N N N N N N 39.229 -15.476 18.175 5.308  -0.094 0.132  H13 A1EE8 28 
A1EE8 H14 H14 H 0 1 N N N N N N 39.080 -14.931 19.880 4.854  -0.650 -1.497 H14 A1EE8 29 
A1EE8 H15 H15 H 0 1 N N N N N N 37.915 -17.754 25.626 -4.029 1.027  -0.181 H15 A1EE8 30 
A1EE8 H16 H16 H 0 1 N N N N N N 42.801 -14.589 20.138 3.803  1.169  1.246  H16 A1EE8 31 
A1EE8 H17 H17 H 0 1 N N N N N N 41.630 -13.309 19.671 2.359  1.630  0.330  H17 A1EE8 32 
A1EE8 H18 H18 H 0 1 N N N N N N 41.631 -13.438 22.037 1.504  0.972  2.432  H18 A1EE8 33 
A1EE8 H19 H19 H 0 1 N N N N N N 40.103 -14.188 21.462 2.622  -0.399 2.565  H19 A1EE8 34 
A1EE8 H20 H20 H 0 1 N N N N N N 41.472 -20.001 25.050 -3.153 -3.143 0.015  H20 A1EE8 35 
A1EE8 H21 H21 H 0 1 N N N N N N 36.286 -15.503 23.958 -2.399 3.756  -0.206 H21 A1EE8 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 
A1EE8 C1  N1  SING N N 1  
A1EE8 N1  C6  SING N N 2  
A1EE8 N1  C2  SING N N 3  
A1EE8 C6  C5  SING N N 4  
A1EE8 C2  C3  SING N N 5  
A1EE8 C5  N2  SING N N 6  
A1EE8 C3  C4  SING N N 7  
A1EE8 N2  C4  SING N N 8  
A1EE8 N2  C7  SING N N 9  
A1EE8 C7  C8  DOUB Y N 10 
A1EE8 C7  C12 SING Y N 11 
A1EE8 C13 C12 SING N N 12 
A1EE8 C13 O1  SING N N 13 
A1EE8 C8  C9  SING Y N 14 
A1EE8 C12 C11 DOUB Y N 15 
A1EE8 C9  C10 DOUB Y N 16 
A1EE8 C11 C10 SING Y N 17 
A1EE8 C4  H2  SING N N 18 
A1EE8 C4  H3  SING N N 19 
A1EE8 C5  H4  SING N N 20 
A1EE8 C5  H5  SING N N 21 
A1EE8 C6  H6  SING N N 22 
A1EE8 C6  H7  SING N N 23 
A1EE8 C8  H8  SING N N 24 
A1EE8 C10 H9  SING N N 25 
A1EE8 C13 H10 SING N N 26 
A1EE8 C13 H11 SING N N 27 
A1EE8 C1  H12 SING N N 28 
A1EE8 C1  H13 SING N N 29 
A1EE8 C1  H14 SING N N 30 
A1EE8 C11 H15 SING N N 31 
A1EE8 C2  H16 SING N N 32 
A1EE8 C2  H17 SING N N 33 
A1EE8 C3  H18 SING N N 34 
A1EE8 C3  H19 SING N N 35 
A1EE8 C9  H20 SING N N 36 
A1EE8 O1  H21 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 
A1EE8 InChI            InChI                1.06  "InChI=1S/C13H20N2O/c1-14-7-4-8-15(10-9-14)13-6-3-2-5-12(13)11-16/h2-3,5-6,16H,4,7-11H2,1H3" 
A1EE8 InChIKey         InChI                1.06  IYBDLMFCIKDQDV-UHFFFAOYSA-N                                                                  
A1EE8 SMILES_CANONICAL CACTVS               3.385 "CN1CCCN(CC1)c2ccccc2CO"                                                                     
A1EE8 SMILES           CACTVS               3.385 "CN1CCCN(CC1)c2ccccc2CO"                                                                     
A1EE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCN(CC1)c2ccccc2CO"                                                                     
A1EE8 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCCN(CC1)c2ccccc2CO"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EE8 
_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        "[2-(4-methyl-1,4-diazepan-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 
A1EE8 "Create component" 2024-11-07 PDBC 
A1EE8 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EE8 
_pdbx_chem_comp_synonyms.name         "915707-55-0 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
