data_A1IV7
# 
_chem_comp.id                                    A1IV7 
_chem_comp.name                                  1-piperidin-4-ylindole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        200.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IV7 
_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        9HLP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IV7 N1  N1  N 0 1 N N N N N N 40.964 -11.454 -15.841 -4.102 0.119  -0.004 N1  A1IV7 1  
A1IV7 C4  C1  C 0 1 N N N N N N 38.612 -12.230 -15.736 -2.013 -0.158 1.245  C4  A1IV7 2  
A1IV7 C5  C2  C 0 1 N N N N N N 40.018 -12.510 -16.238 -3.385 0.519  1.214  C5  A1IV7 3  
A1IV7 C6  C3  C 0 1 Y N N N N N 36.067 -10.617 -14.901 0.239  -1.797 -0.003 C6  A1IV7 4  
A1IV7 C7  C4  C 0 1 Y N N N N N 34.783 -10.214 -15.113 1.547  -2.100 -0.008 C7  A1IV7 5  
A1IV7 C8  C5  C 0 1 Y N N N N N 34.657 -9.868  -16.494 2.280  -0.832 -0.004 C8  A1IV7 6  
A1IV7 C10 C6  C 0 1 Y N N N N N 33.847 -9.201  -18.633 4.005  0.821  0.001  C10 A1IV7 7  
A1IV7 C13 C7  C 0 1 Y N N N N N 35.920 -10.085 -17.075 1.303  0.181  0.004  C13 A1IV7 8  
A1IV7 C1  C8  C 0 1 N N N N N N 40.545 -10.104 -16.255 -3.380 0.544  -1.210 C1  A1IV7 9  
A1IV7 C2  C9  C 0 1 N N N N N N 39.154 -9.765  -15.755 -2.008 -0.133 -1.250 C2  A1IV7 10 
A1IV7 C3  C10 C 0 1 N N N N N N 38.194 -10.850 -16.234 -1.217 0.252  0.003  C3  A1IV7 11 
A1IV7 N2  N2  N 0 1 Y N N N N N 36.772 -10.523 -16.078 0.074  -0.439 -0.001 N2  A1IV7 12 
A1IV7 C9  C11 C 0 1 Y N N N N N 33.606 -9.443  -17.303 3.634  -0.494 -0.005 C9  A1IV7 13 
A1IV7 C11 C12 C 0 1 Y N N N N N 35.100 -9.437  -19.193 3.046  1.824  0.008  C11 A1IV7 14 
A1IV7 C12 C13 C 0 1 Y N N N N N 36.152 -9.883  -18.431 1.704  1.513  0.010  C12 A1IV7 15 
A1IV7 H1  H1  H 0 1 N N N N N N 41.852 -11.651 -16.257 -5.045 0.476  -0.002 H1  A1IV7 16 
A1IV7 H3  H3  H 0 1 N N N N N N 37.920 -12.991 -16.124 -1.475 0.152  2.141  H3  A1IV7 17 
A1IV7 H4  H4  H 0 1 N N N N N N 38.599 -12.249 -14.636 -2.142 -1.240 1.255  H4  A1IV7 18 
A1IV7 H5  H5  H 0 1 N N N N N N 39.997 -12.574 -17.336 -3.256 1.602  1.219  H5  A1IV7 19 
A1IV7 H6  H6  H 0 1 N N N N N N 40.360 -13.469 -15.821 -3.959 0.218  2.089  H6  A1IV7 20 
A1IV7 H7  H7  H 0 1 N N N N N N 36.468 -10.957 -13.957 -0.564 -2.519 -0.004 H7  A1IV7 21 
A1IV7 H8  H8  H 0 1 N N N N N N 34.000 -10.165 -14.370 1.977  -3.091 -0.014 H8  A1IV7 22 
A1IV7 H9  H9  H 0 1 N N N N N N 33.051 -8.821  -19.256 5.053  1.082  -0.001 H9  A1IV7 23 
A1IV7 H10 H10 H 0 1 N N N N N N 41.257 -9.371  -15.849 -3.951 0.260  -2.094 H10 A1IV7 24 
A1IV7 H11 H11 H 0 1 N N N N N N 40.551 -10.051 -17.354 -3.251 1.626  -1.193 H11 A1IV7 25 
A1IV7 H12 H12 H 0 1 N N N N N N 39.153 -9.727  -14.656 -2.137 -1.215 -1.281 H12 A1IV7 26 
A1IV7 H13 H13 H 0 1 N N N N N N 38.842 -8.789  -16.156 -1.467 0.194  -2.138 H13 A1IV7 27 
A1IV7 H14 H14 H 0 1 N N N N N N 38.355 -10.894 -17.321 -1.054 1.330  0.014  H14 A1IV7 28 
A1IV7 H15 H15 H 0 1 N N N N N N 32.617 -9.306  -16.891 4.386  -1.269 -0.011 H15 A1IV7 29 
A1IV7 H16 H16 H 0 1 N N N N N N 35.248 -9.266  -20.249 3.355  2.859  0.013  H16 A1IV7 30 
A1IV7 H17 H17 H 0 1 N N N N N N 37.122 -10.070 -18.868 0.965  2.301  0.015  H17 A1IV7 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 
A1IV7 C11 C10 DOUB Y N 1  
A1IV7 C11 C12 SING Y N 2  
A1IV7 C10 C9  SING Y N 3  
A1IV7 C12 C13 DOUB Y N 4  
A1IV7 C9  C8  DOUB Y N 5  
A1IV7 C13 C8  SING Y N 6  
A1IV7 C13 N2  SING Y N 7  
A1IV7 C8  C7  SING Y N 8  
A1IV7 C1  N1  SING N N 9  
A1IV7 C1  C2  SING N N 10 
A1IV7 C5  N1  SING N N 11 
A1IV7 C5  C4  SING N N 12 
A1IV7 C3  N2  SING N N 13 
A1IV7 C3  C2  SING N N 14 
A1IV7 C3  C4  SING N N 15 
A1IV7 N2  C6  SING Y N 16 
A1IV7 C7  C6  DOUB Y N 17 
A1IV7 N1  H1  SING N N 18 
A1IV7 C4  H3  SING N N 19 
A1IV7 C4  H4  SING N N 20 
A1IV7 C5  H5  SING N N 21 
A1IV7 C5  H6  SING N N 22 
A1IV7 C6  H7  SING N N 23 
A1IV7 C7  H8  SING N N 24 
A1IV7 C10 H9  SING N N 25 
A1IV7 C1  H10 SING N N 26 
A1IV7 C1  H11 SING N N 27 
A1IV7 C2  H12 SING N N 28 
A1IV7 C2  H13 SING N N 29 
A1IV7 C3  H14 SING N N 30 
A1IV7 C9  H15 SING N N 31 
A1IV7 C11 H16 SING N N 32 
A1IV7 C12 H17 SING N N 33 
# 
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 
A1IV7 InChI            InChI                1.06  "InChI=1S/C13H16N2/c1-2-4-13-11(3-1)7-10-15(13)12-5-8-14-9-6-12/h1-4,7,10,12,14H,5-6,8-9H2" 
A1IV7 InChIKey         InChI                1.06  RQEDXUKWSYJDPG-UHFFFAOYSA-N                                                                 
A1IV7 SMILES_CANONICAL CACTVS               3.385 "C1CC(CCN1)n2ccc3ccccc23"                                                                   
A1IV7 SMILES           CACTVS               3.385 "C1CC(CCN1)n2ccc3ccccc23"                                                                   
A1IV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2C3CCNCC3"                                                                   
A1IV7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2C3CCNCC3"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IV7 
_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-piperidin-4-ylindole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV7 "Create component" 2024-12-05 PDBE 
A1IV7 "Initial release"  2025-12-03 RCSB 
# 
