data_A1EAN
# 
_chem_comp.id                                    A1EAN 
_chem_comp.name                                  "1-(naphthalen-1-ylmethyl)piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "40675-81-8 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        226.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EAN 
_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        9J3E 
_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 
A1EAN C10 C1  C 0 1 Y N N N N N 301.983 259.752 242.502 -1.933 -2.543 0.017  C10 A1EAN 1  
A1EAN C13 C2  C 0 1 Y N N N N N 305.598 259.875 243.620 -3.607 0.656  0.747  C13 A1EAN 2  
A1EAN C15 C3  C 0 1 Y N N N N N 305.723 260.899 245.790 -2.200 2.432  -0.038 C15 A1EAN 3  
A1EAN C17 C4  C 0 1 Y N N N N N 303.528 260.623 244.692 -1.472 0.171  -0.323 C17 A1EAN 4  
A1EAN C01 C5  C 0 1 N N N N N N 298.675 262.277 247.205 3.799  1.292  0.088  C01 A1EAN 5  
A1EAN C02 C6  C 0 1 N N N N N N 299.177 261.428 246.038 2.861  0.795  -1.016 C02 A1EAN 6  
A1EAN C04 C7  C 0 1 N N N N N N 300.588 260.260 247.567 2.140  -1.020 0.414  C04 A1EAN 7  
A1EAN C05 C8  C 0 1 N N N N N N 300.196 261.277 248.631 3.077  -0.523 1.517  C05 A1EAN 8  
A1EAN C07 C9  C 0 1 N N N N N N 301.371 261.450 245.908 0.745  -0.305 -1.433 C07 A1EAN 9  
A1EAN C08 C10 C 0 1 Y N N N N N 302.093 260.784 244.691 -0.526 -0.768 -0.768 C08 A1EAN 10 
A1EAN C09 C11 C 0 1 Y N N N N N 301.339 260.347 243.596 -0.764 -2.096 -0.596 C09 A1EAN 11 
A1EAN C11 C12 C 0 1 Y N N N N N 303.351 259.601 242.509 -2.871 -1.663 0.462  C11 A1EAN 12 
A1EAN C12 C13 C 0 1 Y N N N N N 304.142 260.051 243.637 -2.661 -0.283 0.301  C12 A1EAN 13 
A1EAN C14 C14 C 0 1 Y N N N N N 306.354 260.300 244.682 -3.369 1.985  0.575  C14 A1EAN 14 
A1EAN C16 C15 C 0 1 Y N N N N N 304.310 261.069 245.799 -1.262 1.551  -0.483 C16 A1EAN 15 
A1EAN N03 N1  N 0 1 N N N N N N 300.406 260.762 246.247 1.707  0.120  -0.407 N03 A1EAN 16 
A1EAN N06 N2  N 0 1 N N N N N N 298.849 261.636 248.462 4.231  0.152  0.909  N06 A1EAN 17 
A1EAN H1  H1  H 0 1 N N N N N N 301.406 259.412 241.654 -2.099 -3.603 0.138  H1  A1EAN 18 
A1EAN H2  H2  H 0 1 N N N N N N 306.075 259.410 242.770 -4.517 0.325  1.224  H2  A1EAN 19 
A1EAN H3  H3  H 0 1 N N N N N N 306.312 261.229 246.633 -2.036 3.492  -0.162 H3  A1EAN 20 
A1EAN H4  H4  H 0 1 N N N N N N 299.230 263.227 247.214 4.670  1.768  -0.362 H4  A1EAN 21 
A1EAN H5  H5  H 0 1 N N N N N N 297.604 262.480 247.058 3.273  2.013  0.714  H5  A1EAN 22 
A1EAN H6  H6  H 0 1 N N N N N N 299.295 262.088 245.166 2.516  1.643  -1.608 H6  A1EAN 23 
A1EAN H7  H7  H 0 1 N N N N N N 298.413 260.667 245.821 3.395  0.095  -1.659 H7  A1EAN 24 
A1EAN H8  H8  H 0 1 N N N N N N 299.968 259.360 247.692 2.665  -1.740 -0.213 H8  A1EAN 25 
A1EAN H9  H9  H 0 1 N N N N N N 301.647 259.997 247.702 1.268  -1.496 0.863  H9  A1EAN 26 
A1EAN H10 H10 H 0 1 N N N N N N 300.335 260.836 249.629 2.543  0.177  2.160  H10 A1EAN 27 
A1EAN H11 H11 H 0 1 N N N N N N 300.829 262.172 248.534 3.422  -1.370 2.110  H11 A1EAN 28 
A1EAN H12 H12 H 0 1 N N N N N N 302.074 261.533 246.750 1.170  -1.124 -2.013 H12 A1EAN 29 
A1EAN H13 H13 H 0 1 N N N N N N 301.022 262.453 245.622 0.525  0.533  -2.095 H13 A1EAN 30 
A1EAN H14 H14 H 0 1 N N N N N N 300.266 260.468 243.594 -0.036 -2.816 -0.940 H14 A1EAN 31 
A1EAN H15 H15 H 0 1 N N N N N N 303.841 259.141 241.663 -3.773 -2.024 0.935  H15 A1EAN 32 
A1EAN H16 H16 H 0 1 N N N N N N 307.427 260.176 244.669 -4.097 2.705  0.919  H16 A1EAN 33 
A1EAN H17 H17 H 0 1 N N N N N N 303.829 261.536 246.645 -0.361 1.912  -0.957 H17 A1EAN 34 
A1EAN H19 H19 H 0 1 N N N N N N 298.578 262.261 249.194 4.784  -0.494 0.366  H19 A1EAN 35 
# 
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 
A1EAN C10 C11 DOUB Y N 1  
A1EAN C10 C09 SING Y N 2  
A1EAN C11 C12 SING Y N 3  
A1EAN C09 C08 DOUB Y N 4  
A1EAN C13 C12 DOUB Y N 5  
A1EAN C13 C14 SING Y N 6  
A1EAN C12 C17 SING Y N 7  
A1EAN C14 C15 DOUB Y N 8  
A1EAN C08 C17 SING Y N 9  
A1EAN C08 C07 SING N N 10 
A1EAN C17 C16 DOUB Y N 11 
A1EAN C15 C16 SING Y N 12 
A1EAN C07 N03 SING N N 13 
A1EAN C02 N03 SING N N 14 
A1EAN C02 C01 SING N N 15 
A1EAN N03 C04 SING N N 16 
A1EAN C01 N06 SING N N 17 
A1EAN C04 C05 SING N N 18 
A1EAN N06 C05 SING N N 19 
A1EAN C10 H1  SING N N 20 
A1EAN C13 H2  SING N N 21 
A1EAN C15 H3  SING N N 22 
A1EAN C01 H4  SING N N 23 
A1EAN C01 H5  SING N N 24 
A1EAN C02 H6  SING N N 25 
A1EAN C02 H7  SING N N 26 
A1EAN C04 H8  SING N N 27 
A1EAN C04 H9  SING N N 28 
A1EAN C05 H10 SING N N 29 
A1EAN C05 H11 SING N N 30 
A1EAN C07 H12 SING N N 31 
A1EAN C07 H13 SING N N 32 
A1EAN C09 H14 SING N N 33 
A1EAN C11 H15 SING N N 34 
A1EAN C14 H16 SING N N 35 
A1EAN C16 H17 SING N N 36 
A1EAN N06 H19 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 
A1EAN InChI            InChI                1.06  "InChI=1S/C15H18N2/c1-2-7-15-13(4-1)5-3-6-14(15)12-17-10-8-16-9-11-17/h1-7,16H,8-12H2" 
A1EAN InChIKey         InChI                1.06  HGYDREHWXXUUIS-UHFFFAOYSA-N                                                            
A1EAN SMILES_CANONICAL CACTVS               3.385 "C1CN(CCN1)Cc2cccc3ccccc23"                                                            
A1EAN SMILES           CACTVS               3.385 "C1CN(CCN1)Cc2cccc3ccccc23"                                                            
A1EAN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2CN3CCNCC3"                                                            
A1EAN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2CN3CCNCC3"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EAN 
_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        "1-(naphthalen-1-ylmethyl)piperazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EAN "Create component" 2024-08-13 PDBC 
A1EAN "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EAN 
_pdbx_chem_comp_synonyms.name         "40675-81-8 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
