data_ZA9
# 
_chem_comp.id                                    ZA9 
_chem_comp.name                                  "4-[(3S)-piperidin-3-yl]-1H-indole" 
_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                     2023-06-23 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                     ZA9 
_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        7G90 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
ZA9 C10 C1  C 0 1 Y N N 26.989 -38.178 11.946 -2.690 1.610  -0.005 C10 ZA9 1  
ZA9 N12 N1  N 0 1 Y N N 28.090 -40.428 12.507 -3.566 -0.778 -0.014 N12 ZA9 2  
ZA9 C13 C2  C 0 1 Y N N 28.668 -41.359 11.808 -2.953 -2.001 -0.011 C13 ZA9 3  
ZA9 C15 C3  C 0 1 Y N N 28.017 -39.736 10.372 -1.358 -0.404 0.002  C15 ZA9 4  
ZA9 C01 C4  C 0 1 N N N 29.236 -37.345 6.573  3.319  -0.507 1.247  C01 ZA9 5  
ZA9 C02 C5  C 0 1 N N N 28.121 -37.383 5.534  4.044  -0.072 -0.029 C02 ZA9 6  
ZA9 N03 N2  N 0 1 N N N 26.851 -37.599 6.193  3.270  -0.497 -1.203 N03 ZA9 7  
ZA9 C04 C6  C 0 1 N N N 26.825 -38.928 6.932  1.944  0.134  -1.221 C04 ZA9 8  
ZA9 C05 C7  C 0 1 N N S 28.030 -39.183 7.845  1.156  -0.294 0.019  C05 ZA9 9  
ZA9 C06 C8  C 0 1 N N N 29.309 -38.625 7.413  1.924  0.125  1.275  C06 ZA9 10 
ZA9 C07 C9  C 0 1 Y N N 27.690 -38.825 9.307  -0.196 0.371  0.010  C07 ZA9 11 
ZA9 C08 C10 C 0 1 Y N N 27.006 -37.638 9.594  -0.290 1.734  0.017  C08 ZA9 12 
ZA9 C09 C11 C 0 1 Y N N 26.662 -37.313 10.927 -1.531 2.355  0.009  C09 ZA9 13 
ZA9 C11 C12 C 0 1 Y N N 27.679 -39.423 11.662 -2.618 0.221  -0.006 C11 ZA9 14 
ZA9 C14 C13 C 0 1 Y N N 28.656 -40.982 10.445 -1.620 -1.845 -0.002 C14 ZA9 15 
ZA9 H1  H1  H 0 1 N N N 26.730 -37.929 12.965 -3.651 2.103  -0.010 H1  ZA9 16 
ZA9 H2  H2  H 0 1 N N N 27.964 -40.440 13.499 -4.525 -0.635 -0.020 H2  ZA9 17 
ZA9 H3  H3  H 0 1 N N N 29.089 -42.272 12.204 -3.467 -2.951 -0.015 H3  ZA9 18 
ZA9 H4  H4  H 0 1 N N N 30.196 -37.210 6.053  3.227  -1.592 1.261  H4  ZA9 19 
ZA9 H5  H5  H 0 1 N N N 29.061 -36.493 7.246  3.885  -0.178 2.118  H5  ZA9 20 
ZA9 H6  H6  H 0 1 N N N 28.309 -38.202 4.825  4.148  1.013  -0.036 H6  ZA9 21 
ZA9 H7  H7  H 0 1 N N N 28.094 -36.427 4.991  5.032  -0.531 -0.060 H7  ZA9 22 
ZA9 H8  H8  H 0 1 N N N 26.695 -36.860 6.848  3.773  -0.306 -2.056 H8  ZA9 23 
ZA9 H10 H10 H 0 1 N N N 25.916 -38.957 7.550  2.058  1.218  -1.223 H10 ZA9 24 
ZA9 H11 H11 H 0 1 N N N 26.786 -39.734 6.184  1.407  -0.175 -2.118 H11 ZA9 25 
ZA9 H12 H12 H 0 1 N N N 28.163 -40.275 7.844  1.030  -1.377 0.013  H12 ZA9 26 
ZA9 H13 H13 H 0 1 N N N 29.825 -39.391 6.815  1.388  -0.216 2.161  H13 ZA9 27 
ZA9 H14 H14 H 0 1 N N N 29.900 -38.403 8.314  2.017  1.211  1.301  H14 ZA9 28 
ZA9 H15 H15 H 0 1 N N N 26.739 -36.966 8.792  0.609  2.332  0.028  H15 ZA9 29 
ZA9 H16 H16 H 0 1 N N N 26.145 -36.390 11.144 -1.589 3.434  0.014  H16 ZA9 30 
ZA9 H17 H17 H 0 1 N N N 29.062 -41.546 9.618  -0.881 -2.633 0.003  H17 ZA9 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 
ZA9 C02 N03 SING N N 1  
ZA9 C02 C01 SING N N 2  
ZA9 N03 C04 SING N N 3  
ZA9 C01 C06 SING N N 4  
ZA9 C04 C05 SING N N 5  
ZA9 C06 C05 SING N N 6  
ZA9 C05 C07 SING N N 7  
ZA9 C07 C08 DOUB Y N 8  
ZA9 C07 C15 SING Y N 9  
ZA9 C08 C09 SING Y N 10 
ZA9 C15 C14 SING Y N 11 
ZA9 C15 C11 DOUB Y N 12 
ZA9 C14 C13 DOUB Y N 13 
ZA9 C09 C10 DOUB Y N 14 
ZA9 C11 C10 SING Y N 15 
ZA9 C11 N12 SING Y N 16 
ZA9 C13 N12 SING Y N 17 
ZA9 C10 H1  SING N N 18 
ZA9 N12 H2  SING N N 19 
ZA9 C13 H3  SING N N 20 
ZA9 C01 H4  SING N N 21 
ZA9 C01 H5  SING N N 22 
ZA9 C02 H6  SING N N 23 
ZA9 C02 H7  SING N N 24 
ZA9 N03 H8  SING N N 25 
ZA9 C04 H10 SING N N 26 
ZA9 C04 H11 SING N N 27 
ZA9 C05 H12 SING N N 28 
ZA9 C06 H13 SING N N 29 
ZA9 C06 H14 SING N N 30 
ZA9 C08 H15 SING N N 31 
ZA9 C09 H16 SING N N 32 
ZA9 C14 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 
ZA9 SMILES           ACDLabs              12.01 "c1c[NH]c2cccc(c12)C1CCCNC1"                                                                             
ZA9 InChI            InChI                1.06  "InChI=1S/C13H16N2/c1-4-11(10-3-2-7-14-9-10)12-6-8-15-13(12)5-1/h1,4-6,8,10,14-15H,2-3,7,9H2/t10-/m1/s1" 
ZA9 InChIKey         InChI                1.06  JWMGZQMVMZBMFM-SNVBAGLBSA-N                                                                              
ZA9 SMILES_CANONICAL CACTVS               3.385 "C1CNC[C@@H](C1)c2cccc3[nH]ccc23"                                                                        
ZA9 SMILES           CACTVS               3.385 "C1CNC[CH](C1)c2cccc3[nH]ccc23"                                                                          
ZA9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)[C@@H]3CCCNC3"                                                                        
ZA9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)C3CCCNC3"                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ZA9 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3S)-piperidin-3-yl]-1H-indole"       
ZA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{S})-piperidin-3-yl]-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZA9 "Create component" 2023-06-23 RCSB 
ZA9 "Initial release"  2023-07-12 RCSB 
# 
