data_A1EFB
# 
_chem_comp.id                                    A1EFB 
_chem_comp.name                                  "3-(4-methylpiperazin-1-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "148546-99-0 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_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                        191.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFB 
_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        9KEQ 
_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 
A1EFB N1  N1  N 0 1 N N N N N N 40.710 -17.020 19.723 3.392  -0.292 0.024  N1  A1EFB 1  
A1EFB N3  N2  N 0 1 N N N N N N 36.333 -17.053 25.559 -3.964 -1.541 -0.014 N3  A1EFB 2  
A1EFB C4  C1  C 0 1 N N N N N N 41.358 -17.428 22.028 1.437  1.103  0.499  C4  A1EFB 3  
A1EFB C5  C2  C 0 1 N N N N N N 41.752 -16.789 20.720 2.870  0.757  0.911  C5  A1EFB 4  
A1EFB C6  C3  C 0 1 Y N N N N N 39.470 -17.360 23.648 -0.728 0.187  0.269  C6  A1EFB 5  
A1EFB C7  C4  C 0 1 Y N N N N N 40.214 -18.161 24.520 -1.100 1.488  -0.047 C7  A1EFB 6  
A1EFB C8  C5  C 0 1 Y N N N N N 39.664 -18.582 25.719 -2.417 1.778  -0.350 C8  A1EFB 7  
A1EFB C10 C6  C 0 1 Y N N N N N 37.621 -17.416 25.209 -3.002 -0.528 -0.024 C10 A1EFB 8  
A1EFB C1  C7  C 0 1 N N N N N N 41.125 -16.530 18.410 3.500  0.193  -1.359 C1  A1EFB 9  
A1EFB C11 C8  C 0 1 Y N N N N N 38.166 -16.984 23.995 -1.680 -0.822 0.280  C11 A1EFB 10 
A1EFB C2  C9  C 0 1 N N N N N N 39.447 -16.401 20.134 2.559  -1.500 0.094  C2  A1EFB 11 
A1EFB C3  C10 C 0 1 N N N N N N 39.453 -15.944 21.577 1.126  -1.154 -0.318 C3  A1EFB 12 
A1EFB C9  C11 C 0 1 Y N N N N N 38.377 -18.212 26.065 -3.368 0.775  -0.340 C9  A1EFB 13 
A1EFB N2  N3  N 0 1 N N N N N N 40.046 -16.948 22.468 0.604  -0.105 0.569  N2  A1EFB 14 
A1EFB H2  H2  H 0 1 N N N N N N 36.106 -17.445 26.451 -4.887 -1.335 -0.228 H2  A1EFB 15 
A1EFB H3  H3  H 0 1 N N N N N N 36.269 -16.056 25.607 -3.708 -2.450 0.206  H3  A1EFB 16 
A1EFB H4  H4  H 0 1 N N N N N N 41.318 -18.520 21.898 1.038  1.860  1.174  H4  A1EFB 17 
A1EFB H5  H5  H 0 1 N N N N N N 42.108 -17.177 22.792 1.435  1.488  -0.521 H5  A1EFB 18 
A1EFB H6  H6  H 0 1 N N N N N N 42.697 -17.229 20.369 2.876  0.398  1.940  H6  A1EFB 19 
A1EFB H7  H7  H 0 1 N N N N N N 41.883 -15.707 20.867 3.496  1.645  0.832  H7  A1EFB 20 
A1EFB H8  H8  H 0 1 N N N N N N 41.220 -18.452 24.258 -0.360 2.274  -0.056 H8  A1EFB 21 
A1EFB H9  H9  H 0 1 N N N N N N 40.243 -19.202 26.387 -2.704 2.789  -0.595 H9  A1EFB 22 
A1EFB H10 H10 H 0 1 N N N N N N 42.073 -17.007 18.123 2.506  0.431  -1.738 H10 A1EFB 23 
A1EFB H11 H11 H 0 1 N N N N N N 40.352 -16.774 17.667 4.122  1.088  -1.382 H11 A1EFB 24 
A1EFB H12 H12 H 0 1 N N N N N N 41.262 -15.439 18.452 3.951  -0.579 -1.981 H12 A1EFB 25 
A1EFB H13 H13 H 0 1 N N N N N N 37.584 -16.364 23.329 -1.393 -1.834 0.526  H13 A1EFB 26 
A1EFB H14 H14 H 0 1 N N N N N N 39.259 -15.529 19.491 2.958  -2.257 -0.581 H14 A1EFB 27 
A1EFB H15 H15 H 0 1 N N N N N N 38.638 -17.135 20.002 2.561  -1.885 1.114  H15 A1EFB 28 
A1EFB H16 H16 H 0 1 N N N N N N 40.035 -15.014 21.653 1.121  -0.795 -1.347 H16 A1EFB 29 
A1EFB H17 H17 H 0 1 N N N N N N 38.417 -15.755 21.894 0.500  -2.042 -0.239 H17 A1EFB 30 
A1EFB H18 H18 H 0 1 N N N N N N 37.957 -18.542 27.003 -4.396 1.004  -0.577 H18 A1EFB 31 
# 
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 
A1EFB C1  N1  SING N N 1  
A1EFB N1  C2  SING N N 2  
A1EFB N1  C5  SING N N 3  
A1EFB C2  C3  SING N N 4  
A1EFB C5  C4  SING N N 5  
A1EFB C3  N2  SING N N 6  
A1EFB C4  N2  SING N N 7  
A1EFB N2  C6  SING N N 8  
A1EFB C6  C11 DOUB Y N 9  
A1EFB C6  C7  SING Y N 10 
A1EFB C11 C10 SING Y N 11 
A1EFB C7  C8  DOUB Y N 12 
A1EFB C10 N3  SING N N 13 
A1EFB C10 C9  DOUB Y N 14 
A1EFB C8  C9  SING Y N 15 
A1EFB N3  H2  SING N N 16 
A1EFB N3  H3  SING N N 17 
A1EFB C4  H4  SING N N 18 
A1EFB C4  H5  SING N N 19 
A1EFB C5  H6  SING N N 20 
A1EFB C5  H7  SING N N 21 
A1EFB C7  H8  SING N N 22 
A1EFB C8  H9  SING N N 23 
A1EFB C1  H10 SING N N 24 
A1EFB C1  H11 SING N N 25 
A1EFB C1  H12 SING N N 26 
A1EFB C11 H13 SING N N 27 
A1EFB C2  H14 SING N N 28 
A1EFB C2  H15 SING N N 29 
A1EFB C3  H16 SING N N 30 
A1EFB C3  H17 SING N N 31 
A1EFB C9  H18 SING N N 32 
# 
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 
A1EFB InChI            InChI                1.06  "InChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h2-4,9H,5-8,12H2,1H3" 
A1EFB InChIKey         InChI                1.06  RJGHJWKQCJAJEP-UHFFFAOYSA-N                                                      
A1EFB SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2cccc(N)c2"                                                         
A1EFB SMILES           CACTVS               3.385 "CN1CCN(CC1)c2cccc(N)c2"                                                         
A1EFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cccc(c2)N"                                                         
A1EFB SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cccc(c2)N"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EFB 
_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        "3-(4-methylpiperazin-1-yl)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 
A1EFB "Create component" 2024-11-08 PDBC 
A1EFB "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFB 
_pdbx_chem_comp_synonyms.name         "148546-99-0 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
