data_A1EM9
# 
_chem_comp.id                                    A1EM9 
_chem_comp.name                                  "[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2026-02-13 
_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                        219.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EM9 
_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        ? 
_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 
A1EM9 N1  N1  N 0 1 N N N N N N ? ? ? -3.791 0.445  -0.086 N1  A1EM9 1  
A1EM9 N3  N2  N 0 1 N N N N N N ? ? ? 5.428  0.195  0.985  N3  A1EM9 2  
A1EM9 C4  C1  C 0 1 N N N N N N ? ? ? -1.239 -1.602 -0.003 C4  A1EM9 3  
A1EM9 C5  C2  C 0 1 N N N N N N ? ? ? -1.482 0.690  -0.843 C5  A1EM9 4  
A1EM9 C6  C3  C 0 1 N N N N N N ? ? ? -2.702 1.324  -0.146 C6  A1EM9 5  
A1EM9 C7  C4  C 0 1 Y N N N N N ? ? ? 0.575  -0.073 -0.020 C7  A1EM9 6  
A1EM9 C8  C5  C 0 1 Y N N N N N ? ? ? 1.178  1.176  0.044  C8  A1EM9 7  
A1EM9 C10 C6  C 0 1 Y N N N N N ? ? ? 3.324  0.150  -0.231 C10 A1EM9 8  
A1EM9 C13 C7  C 0 1 Y N N N N N ? ? ? 1.354  -1.210 -0.190 C13 A1EM9 9  
A1EM9 C1  C8  C 0 1 N N N N N N ? ? ? -4.994 1.130  0.405  C1  A1EM9 10 
A1EM9 C11 C9  C 0 1 N N N N N N ? ? ? 4.821  0.273  -0.351 C11 A1EM9 11 
A1EM9 C12 C10 C 0 1 Y N N N N N ? ? ? 2.727  -1.095 -0.295 C12 A1EM9 12 
A1EM9 C2  C11 C 0 1 N N N N N N ? ? ? -3.529 -0.788 0.688  C2  A1EM9 13 
A1EM9 C3  C12 C 0 1 N N N N N N ? ? ? -2.759 -1.746 -0.185 C3  A1EM9 14 
A1EM9 C9  C13 C 0 1 Y N N N N N ? ? ? 2.550  1.285  -0.067 C9  A1EM9 15 
A1EM9 N2  N3  N 0 1 N N N N N N ? ? ? -0.813 -0.187 0.092  N2  A1EM9 16 
A1EM9 H2  H2  H 0 1 N N N N N N ? ? ? 5.157  -0.655 1.456  H2  A1EM9 17 
A1EM9 H3  H3  H 0 1 N N N N N N ? ? ? 6.432  0.275  0.931  H3  A1EM9 18 
A1EM9 H5  H5  H 0 1 N N N N N N ? ? ? -0.942 -2.122 0.907  H5  A1EM9 19 
A1EM9 H6  H6  H 0 1 N N N N N N ? ? ? -0.737 -2.063 -0.853 H6  A1EM9 20 
A1EM9 H7  H7  H 0 1 N N N N N N ? ? ? -1.813 0.116  -1.708 H7  A1EM9 21 
A1EM9 H8  H8  H 0 1 N N N N N N ? ? ? -0.797 1.474  -1.165 H8  A1EM9 22 
A1EM9 H9  H9  H 0 1 N N N N N N ? ? ? -2.999 2.218  -0.694 H9  A1EM9 23 
A1EM9 H10 H10 H 0 1 N N N N N N ? ? ? -2.422 1.610  0.868  H10 A1EM9 24 
A1EM9 H11 H11 H 0 1 N N N N N N ? ? ? 0.575  2.062  0.181  H11 A1EM9 25 
A1EM9 H12 H12 H 0 1 N N N N N N ? ? ? 0.888  -2.183 -0.240 H12 A1EM9 26 
A1EM9 H13 H13 H 0 1 N N N N N N ? ? ? -5.204 1.993  -0.226 H13 A1EM9 27 
A1EM9 H14 H14 H 0 1 N N N N N N ? ? ? -5.840 0.443  0.375  H14 A1EM9 28 
A1EM9 H15 H15 H 0 1 N N N N N N ? ? ? -4.831 1.460  1.431  H15 A1EM9 29 
A1EM9 H16 H16 H 0 1 N N N N N N ? ? ? 5.072  1.230  -0.809 H16 A1EM9 30 
A1EM9 H17 H17 H 0 1 N N N N N N ? ? ? 5.204  -0.538 -0.971 H17 A1EM9 31 
A1EM9 H18 H18 H 0 1 N N N N N N ? ? ? 3.334  -1.979 -0.424 H18 A1EM9 32 
A1EM9 H19 H19 H 0 1 N N N N N N ? ? ? -2.941 -0.546 1.574  H19 A1EM9 33 
A1EM9 H20 H20 H 0 1 N N N N N N ? ? ? -4.474 -1.239 0.988  H20 A1EM9 34 
A1EM9 H21 H21 H 0 1 N N N N N N ? ? ? -3.010 -1.556 -1.228 H21 A1EM9 35 
A1EM9 H22 H22 H 0 1 N N N N N N ? ? ? -3.050 -2.766 0.067  H22 A1EM9 36 
A1EM9 H23 H23 H 0 1 N N N N N N ? ? ? 3.020  2.256  -0.017 H23 A1EM9 37 
# 
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 
A1EM9 C11 N3  SING N N 1  
A1EM9 C11 C10 SING N N 2  
A1EM9 C12 C10 DOUB Y N 3  
A1EM9 C12 C13 SING Y N 4  
A1EM9 C10 C9  SING Y N 5  
A1EM9 C13 C7  DOUB Y N 6  
A1EM9 C9  C8  DOUB Y N 7  
A1EM9 C7  C8  SING Y N 8  
A1EM9 C7  N2  SING N N 9  
A1EM9 N2  C4  SING N N 10 
A1EM9 N2  C5  SING N N 11 
A1EM9 C4  C3  SING N N 12 
A1EM9 C5  C6  SING N N 13 
A1EM9 C3  C2  SING N N 14 
A1EM9 C6  N1  SING N N 15 
A1EM9 C2  N1  SING N N 16 
A1EM9 N1  C1  SING N N 17 
A1EM9 N3  H2  SING N N 18 
A1EM9 N3  H3  SING N N 19 
A1EM9 C4  H5  SING N N 20 
A1EM9 C4  H6  SING N N 21 
A1EM9 C5  H7  SING N N 22 
A1EM9 C5  H8  SING N N 23 
A1EM9 C6  H9  SING N N 24 
A1EM9 C6  H10 SING N N 25 
A1EM9 C8  H11 SING N N 26 
A1EM9 C13 H12 SING N N 27 
A1EM9 C1  H13 SING N N 28 
A1EM9 C1  H14 SING N N 29 
A1EM9 C1  H15 SING N N 30 
A1EM9 C11 H16 SING N N 31 
A1EM9 C11 H17 SING N N 32 
A1EM9 C12 H18 SING N N 33 
A1EM9 C2  H19 SING N N 34 
A1EM9 C2  H20 SING N N 35 
A1EM9 C3  H21 SING N N 36 
A1EM9 C3  H22 SING N N 37 
A1EM9 C9  H23 SING N N 38 
# 
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 
A1EM9 InChI            InChI                1.06  "InChI=1S/C13H21N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-11,14H2,1H3" 
A1EM9 InChIKey         InChI                1.06  GYRJZJZERXFNLI-UHFFFAOYSA-N                                                             
A1EM9 SMILES_CANONICAL CACTVS               3.385 "CN1CCCN(CC1)c2ccc(CN)cc2"                                                              
A1EM9 SMILES           CACTVS               3.385 "CN1CCCN(CC1)c2ccc(CN)cc2"                                                              
A1EM9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCN(CC1)c2ccc(cc2)CN"                                                              
A1EM9 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCCN(CC1)c2ccc(cc2)CN"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EM9 
_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        "[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EM9 "Create component"   2025-03-18 PDBC 
A1EM9 "Modify coordinates" 2026-02-11 RCSB 
A1EM9 "Initial release"    2026-02-18 RCSB 
# 
