data_A1LY4
# 
_chem_comp.id                                    A1LY4 
_chem_comp.name                                  "4-(1H-imidazol-5-ylmethyl)piperidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        165.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LY4 
_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                  PDBJ 
# 
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 
A1LY4 N12 N1  N 0 1 Y N N N N N ? ? ? -2.524 -0.874 -0.643 N12 A1LY4 1  
A1LY4 C01 C1  C 0 1 N N N N N N ? ? ? 1.004  0.948  0.298  C01 A1LY4 2  
A1LY4 C02 C2  C 0 1 N N N N N N ? ? ? 2.220  1.497  -0.453 C02 A1LY4 3  
A1LY4 C04 C3  C 0 1 N N N N N N ? ? ? 3.273  -0.686 -0.459 C04 A1LY4 4  
A1LY4 C05 C4  C 0 1 N N N N N N ? ? ? 2.087  -1.300 0.292  C05 A1LY4 5  
A1LY4 C06 C5  C 0 1 N N N N N N ? ? ? 0.812  -0.528 -0.060 C06 A1LY4 6  
A1LY4 C07 C6  C 0 1 N N N N N N ? ? ? -0.365 -1.097 0.734  C07 A1LY4 7  
A1LY4 C08 C7  C 0 1 Y N N N N N ? ? ? -1.639 -0.420 0.298  C08 A1LY4 8  
A1LY4 C09 C8  C 0 1 Y N N N N N ? ? ? -2.125 0.748  0.757  C09 A1LY4 9  
A1LY4 C11 C9  C 0 1 Y N N N N N ? ? ? -3.518 0.036  -0.729 C11 A1LY4 10 
A1LY4 N03 N2  N 0 1 N N N N N N ? ? ? 3.414  0.726  -0.082 N03 A1LY4 11 
A1LY4 N10 N3  N 0 1 Y N N N N N ? ? ? -3.276 1.001  0.116  N10 A1LY4 12 
A1LY4 H1  H1  H 0 1 N N N N N N ? ? ? -2.449 -1.695 -1.155 H1  A1LY4 13 
A1LY4 H2  H2  H 0 1 N N N N N N ? ? ? 1.165  1.045  1.371  H2  A1LY4 14 
A1LY4 H3  H3  H 0 1 N N N N N N ? ? ? 0.116  1.511  0.011  H3  A1LY4 15 
A1LY4 H4  H4  H 0 1 N N N N N N ? ? ? 2.053  1.413  -1.527 H4  A1LY4 16 
A1LY4 H5  H5  H 0 1 N N N N N N ? ? ? 2.368  2.544  -0.189 H5  A1LY4 17 
A1LY4 H6  H6  H 0 1 N N N N N N ? ? ? 4.185  -1.224 -0.200 H6  A1LY4 18 
A1LY4 H7  H7  H 0 1 N N N N N N ? ? ? 3.101  -0.759 -1.532 H7  A1LY4 19 
A1LY4 H8  H8  H 0 1 N N N N N N ? ? ? 1.973  -2.344 -0.000 H8  A1LY4 20 
A1LY4 H9  H9  H 0 1 N N N N N N ? ? ? 2.265  -1.239 1.366  H9  A1LY4 21 
A1LY4 H10 H10 H 0 1 N N N N N N ? ? ? 0.613  -0.622 -1.127 H10 A1LY4 22 
A1LY4 H11 H11 H 0 1 N N N N N N ? ? ? -0.443 -2.169 0.551  H11 A1LY4 23 
A1LY4 H12 H12 H 0 1 N N N N N N ? ? ? -0.206 -0.920 1.798  H12 A1LY4 24 
A1LY4 H13 H13 H 0 1 N N N N N N ? ? ? -1.669 1.373  1.512  H13 A1LY4 25 
A1LY4 H14 H14 H 0 1 N N N N N N ? ? ? -4.373 -0.026 -1.386 H14 A1LY4 26 
A1LY4 H15 H15 H 0 1 N N N N N N ? ? ? 3.613  0.820  0.903  H15 A1LY4 27 
# 
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 
A1LY4 N03 C04 SING N N 1  
A1LY4 N03 C02 SING N N 2  
A1LY4 C04 C05 SING N N 3  
A1LY4 C02 C01 SING N N 4  
A1LY4 C05 C06 SING N N 5  
A1LY4 C06 C01 SING N N 6  
A1LY4 C06 C07 SING N N 7  
A1LY4 N10 C09 SING Y N 8  
A1LY4 N10 C11 DOUB Y N 9  
A1LY4 C09 C08 DOUB Y N 10 
A1LY4 C11 N12 SING Y N 11 
A1LY4 C08 C07 SING N N 12 
A1LY4 C08 N12 SING Y N 13 
A1LY4 N12 H1  SING N N 14 
A1LY4 C01 H2  SING N N 15 
A1LY4 C01 H3  SING N N 16 
A1LY4 C02 H4  SING N N 17 
A1LY4 C02 H5  SING N N 18 
A1LY4 C04 H6  SING N N 19 
A1LY4 C04 H7  SING N N 20 
A1LY4 C05 H8  SING N N 21 
A1LY4 C05 H9  SING N N 22 
A1LY4 C06 H10 SING N N 23 
A1LY4 C07 H11 SING N N 24 
A1LY4 C07 H12 SING N N 25 
A1LY4 C09 H13 SING N N 26 
A1LY4 C11 H14 SING N N 27 
A1LY4 N03 H15 SING N N 28 
# 
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 
A1LY4 InChI            InChI                1.06  "InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)" 
A1LY4 InChIKey         InChI                1.06  MCNGUYXRBCIGOV-UHFFFAOYSA-N                                                 
A1LY4 SMILES_CANONICAL CACTVS               3.385 "C1CC(CCN1)Cc2[nH]cnc2"                                                     
A1LY4 SMILES           CACTVS               3.385 "C1CC(CCN1)Cc2[nH]cnc2"                                                     
A1LY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)CC2CCNCC2"                                                     
A1LY4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)CC2CCNCC2"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LY4 
_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-(1~{H}-imidazol-5-ylmethyl)piperidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LY4 "Create component" 2024-03-12 PDBJ 
A1LY4 "Initial release"  2024-06-05 RCSB 
# 
