data_A1ED1
# 
_chem_comp.id                                    A1ED1 
_chem_comp.name                                  "4-(aminomethyl)-N,N-dimethyl-aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-Dimethylaminobenzylamine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        150.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED1 
_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        9JYS 
_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 
A1ED1 N1  N1  N 0 1 N N N N N N -37.217 15.420 13.825 2.454  0.010  -0.094 N1  A1ED1 1  
A1ED1 C4  C1  C 0 1 Y N N N N N -38.339 16.598 15.619 0.366  1.192  0.171  C4  A1ED1 2  
A1ED1 C5  C2  C 0 1 Y N N N N N -39.301 17.502 16.035 -1.009 1.176  0.303  C5  A1ED1 3  
A1ED1 C6  C3  C 0 1 Y N N N N N -40.113 18.160 15.122 -1.690 -0.028 0.310  C6  A1ED1 4  
A1ED1 C7  C4  C 0 1 N N N N N N -41.161 19.150 15.571 -3.191 -0.042 0.454  C7  A1ED1 5  
A1ED1 C8  C5  C 0 1 Y N N N N N -39.943 17.890 13.773 -0.998 -1.219 0.186  C8  A1ED1 6  
A1ED1 C1  C6  C 0 1 N N N N N N -37.250 14.870 12.485 3.199  -1.251 -0.113 C1  A1ED1 7  
A1ED1 C2  C7  C 0 1 N N N N N N -36.136 15.015 14.698 3.165  1.284  -0.221 C2  A1ED1 8  
A1ED1 C3  C8  C 0 1 Y N N N N N -38.166 16.310 14.250 1.063  -0.002 0.040  C3  A1ED1 9  
A1ED1 C9  C9  C 0 1 Y N N N N N -38.993 16.988 13.334 0.376  -1.210 0.054  C9  A1ED1 10 
A1ED1 N2  N2  N 0 1 N N N N N N -42.471 18.525 15.791 -3.810 0.021  -0.877 N2  A1ED1 11 
A1ED1 H1  H1  H 0 1 N N N N N N -37.714 16.108 16.351 0.897  2.132  0.165  H1  A1ED1 12 
A1ED1 H2  H2  H 0 1 N N N N N N -39.422 17.699 17.090 -1.553 2.104  0.401  H2  A1ED1 13 
A1ED1 H3  H3  H 0 1 N N N N N N -40.829 19.612 16.512 -3.499 -0.959 0.956  H3  A1ED1 14 
A1ED1 H4  H4  H 0 1 N N N N N N -41.266 19.926 14.799 -3.507 0.819  1.042  H4  A1ED1 15 
A1ED1 H5  H5  H 0 1 N N N N N N -40.566 18.395 13.050 -1.534 -2.157 0.192  H5  A1ED1 16 
A1ED1 H6  H6  H 0 1 N N N N N N -36.403 14.181 12.350 2.500  -2.086 -0.103 H6  A1ED1 17 
A1ED1 H7  H7  H 0 1 N N N N N N -38.194 14.325 12.336 3.809  -1.298 -1.015 H7  A1ED1 18 
A1ED1 H8  H8  H 0 1 N N N N N N -37.178 15.687 11.752 3.843  -1.305 0.765  H8  A1ED1 19 
A1ED1 H9  H9  H 0 1 N N N N N N -36.246 15.512 15.673 3.440  1.648  0.769  H9  A1ED1 20 
A1ED1 H10 H10 H 0 1 N N N N N N -36.166 13.924 14.837 4.066  1.139  -0.818 H10 A1ED1 21 
A1ED1 H11 H11 H 0 1 N N N N N N -35.174 15.301 14.247 2.520  2.014  -0.710 H11 A1ED1 22 
A1ED1 H12 H12 H 0 1 N N N N N N -38.883 16.801 12.276 0.916  -2.140 -0.043 H12 A1ED1 23 
A1ED1 H13 H13 H 0 1 N N N N N N -43.127 19.220 16.086 -4.817 0.013  -0.808 H13 A1ED1 24 
A1ED1 H14 H14 H 0 1 N N N N N N -42.788 18.107 14.940 -3.489 0.829  -1.388 H14 A1ED1 25 
# 
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 
A1ED1 C1 N1  SING N N 1  
A1ED1 C9 C8  DOUB Y N 2  
A1ED1 C9 C3  SING Y N 3  
A1ED1 C8 C6  SING Y N 4  
A1ED1 N1 C3  SING N N 5  
A1ED1 N1 C2  SING N N 6  
A1ED1 C3 C4  DOUB Y N 7  
A1ED1 C6 C7  SING N N 8  
A1ED1 C6 C5  DOUB Y N 9  
A1ED1 C7 N2  SING N N 10 
A1ED1 C4 C5  SING Y N 11 
A1ED1 C4 H1  SING N N 12 
A1ED1 C5 H2  SING N N 13 
A1ED1 C7 H3  SING N N 14 
A1ED1 C7 H4  SING N N 15 
A1ED1 C8 H5  SING N N 16 
A1ED1 C1 H6  SING N N 17 
A1ED1 C1 H7  SING N N 18 
A1ED1 C1 H8  SING N N 19 
A1ED1 C2 H9  SING N N 20 
A1ED1 C2 H10 SING N N 21 
A1ED1 C2 H11 SING N N 22 
A1ED1 C9 H12 SING N N 23 
A1ED1 N2 H13 SING N N 24 
A1ED1 N2 H14 SING N N 25 
# 
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 
A1ED1 InChI            InChI                1.06  "InChI=1S/C9H14N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,7,10H2,1-2H3" 
A1ED1 InChIKey         InChI                1.06  PDJZOFLRRJQYBF-UHFFFAOYSA-N                                      
A1ED1 SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc(CN)cc1"                                              
A1ED1 SMILES           CACTVS               3.385 "CN(C)c1ccc(CN)cc1"                                              
A1ED1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(cc1)CN"                                              
A1ED1 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(cc1)CN"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ED1 
_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-(aminomethyl)-~{N},~{N}-dimethyl-aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED1 "Create component" 2024-10-17 PDBC 
A1ED1 "Initial release"  2025-10-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED1 
_pdbx_chem_comp_synonyms.name         4-Dimethylaminobenzylamine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
