data_HIH
# 
_chem_comp.id                                    HIH 
_chem_comp.name                                  "ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-07 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        377.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HIH 
_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        7R1I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
HIH C1  C1  C 0 1 N N N 24.718 5.344 56.695 5.262  2.252  -0.421 C1  HIH 1  
HIH C10 C2  C 0 1 Y N N 15.859 4.679 62.201 -5.711 -1.676 -0.347 C10 HIH 2  
HIH C11 C3  C 0 1 Y N N 14.558 4.563 62.652 -7.078 -1.812 -0.222 C11 HIH 3  
HIH C12 C4  C 0 1 Y N N 15.242 4.350 64.796 -7.302 0.361  0.526  C12 HIH 4  
HIH C13 C5  C 0 1 Y N N 16.568 4.467 64.429 -5.943 0.582  0.429  C13 HIH 5  
HIH C14 C6  C 0 1 Y N N 19.252 5.337 63.567 -2.843 -1.318 -0.575 C14 HIH 6  
HIH C15 C7  C 0 1 Y N N 20.578 5.516 63.228 -1.493 -1.159 -0.691 C15 HIH 7  
HIH C16 C8  C 0 1 Y N N 20.971 5.141 61.949 -0.900 0.059  -0.367 C16 HIH 8  
HIH C17 C9  C 0 1 N N N 23.397 5.743 62.036 1.565  -0.291 -0.789 C17 HIH 9  
HIH C18 C10 C 0 1 N N N 24.038 4.794 63.030 2.140  -1.012 0.432  C18 HIH 10 
HIH C19 C11 C 0 1 N N N 25.058 5.441 63.960 3.356  -1.840 0.010  C19 HIH 11 
HIH C2  C12 C 0 1 N N N 23.941 4.110 56.942 3.993  3.006  -0.017 C2  HIH 12 
HIH C20 C13 C 0 1 N N N 25.855 4.423 64.764 3.857  -2.658 1.203  C20 HIH 13 
HIH C21 C14 C 0 1 N N N 26.804 5.059 65.730 5.108  -3.437 0.792  C21 HIH 14 
HIH C22 C15 C 0 1 N N N 25.385 7.019 65.888 5.707  -1.734 -0.825 C22 HIH 15 
HIH C23 C16 C 0 1 N N N 24.408 6.416 64.935 4.473  -0.905 -0.462 C23 HIH 16 
HIH C3  C17 C 0 1 N N N 23.249 4.642 59.160 1.639  2.644  0.160  C3  HIH 17 
HIH C4  C18 C 0 1 Y N N 22.108 4.709 60.063 0.432  1.816  0.040  C4  HIH 18 
HIH C5  C19 C 0 1 Y N N 20.808 4.335 59.834 -0.833 2.220  0.329  C5  HIH 19 
HIH C6  C20 C 0 1 Y N N 20.065 4.592 61.018 -1.701 1.129  0.081  C6  HIH 20 
HIH C7  C21 C 0 1 Y N N 18.728 4.426 61.385 -3.085 0.958  0.197  C7  HIH 21 
HIH C8  C22 C 0 1 Y N N 18.319 4.779 62.670 -3.652 -0.263 -0.136 C8  HIH 22 
HIH C9  C23 C 0 1 Y N N 16.902 4.640 63.101 -5.118 -0.454 -0.017 C9  HIH 23 
HIH N1  N1  N 0 1 Y N N 14.231 4.393 63.931 -7.822 -0.808 0.204  N1  HIH 24 
HIH N2  N2  N 0 1 Y N N 22.214 5.199 61.365 0.401  0.501  -0.385 N2  HIH 25 
HIH N3  N3  N 0 1 N N N 26.082 5.964 66.634 6.147  -2.498 0.349  N3  HIH 26 
HIH O1  O1  O 0 1 N N N 22.878 4.381 57.907 2.844  2.130  -0.159 O1  HIH 27 
HIH O2  O2  O 0 1 N N N 24.398 4.757 59.512 1.552  3.794  0.545  O2  HIH 28 
HIH H1  H1  H 0 1 N N N 25.517 5.136 55.968 5.388  1.381  0.222  H1  HIH 29 
HIH H2  H2  H 0 1 N N N 24.052 6.122 56.294 5.178  1.929  -1.459 H2  HIH 30 
HIH H3  H3  H 0 1 N N N 25.163 5.692 57.639 6.125  2.910  -0.314 H3  HIH 31 
HIH H8  H4  H 0 1 N N N 16.058 4.800 61.146 -5.108 -2.503 -0.692 H8  HIH 32 
HIH H9  H5  H 0 1 N N N 13.761 4.613 61.925 -7.546 -2.752 -0.475 H9  HIH 33 
HIH H10 H6  H 0 1 N N N 15.012 4.216 65.843 -7.948 1.155  0.870  H10 HIH 34 
HIH H11 H7  H 0 1 N N N 17.343 4.423 65.180 -5.524 1.541  0.694  H11 HIH 35 
HIH H12 H8  H 0 1 N N N 18.919 5.634 64.551 -3.293 -2.266 -0.829 H12 HIH 36 
HIH H13 H9  H 0 1 N N N 21.284 5.932 63.931 -0.882 -1.980 -1.035 H13 HIH 37 
HIH H14 H10 H 0 1 N N N 24.144 5.995 61.269 2.324  0.367  -1.213 H14 HIH 38 
HIH H15 H11 H 0 1 N N N 23.100 6.656 62.573 1.263  -1.026 -1.536 H15 HIH 39 
HIH H17 H12 H 0 1 N N N 23.241 4.355 63.648 2.442  -0.278 1.179  H17 HIH 40 
HIH H16 H13 H 0 1 N N N 24.545 3.998 62.466 1.382  -1.670 0.856  H16 HIH 41 
HIH H18 H14 H 0 1 N N N 25.767 6.009 63.339 3.075  -2.512 -0.801 H18 HIH 42 
HIH H5  H15 H 0 1 N N N 23.497 3.762 55.997 4.078  3.329  1.021  H5  HIH 43 
HIH H4  H16 H 0 1 N N N 24.608 3.332 57.342 3.868  3.877  -0.660 H4  HIH 44 
HIH H19 H17 H 0 1 N N N 25.152 3.792 65.327 4.100  -1.988 2.028  H19 HIH 45 
HIH H20 H18 H 0 1 N N N 26.431 3.798 64.066 3.081  -3.356 1.517  H20 HIH 46 
HIH H22 H19 H 0 1 N N N 27.299 4.275 66.321 5.476  -4.010 1.643  H22 HIH 47 
HIH H21 H20 H 0 1 N N N 27.560 5.631 65.172 4.862  -4.117 -0.024 H21 HIH 48 
HIH H24 H21 H 0 1 N N N 26.121 7.614 65.327 5.457  -2.422 -1.633 H24 HIH 49 
HIH H25 H22 H 0 1 N N N 24.849 7.670 66.594 6.508  -1.070 -1.148 H25 HIH 50 
HIH H26 H23 H 0 1 N N N 23.934 7.225 64.360 4.137  -0.350 -1.338 H26 HIH 51 
HIH H27 H24 H 0 1 N N N 23.641 5.878 65.512 4.725  -0.207 0.336  H27 HIH 52 
HIH H6  H25 H 0 1 N N N 20.418 3.919 58.917 -1.124 3.198  0.685  H6  HIH 53 
HIH H7  H26 H 0 1 N N N 18.016 4.027 60.678 -3.707 1.771  0.540  H7  HIH 54 
HIH H28 H27 H 0 1 N N N 25.411 5.437 67.156 6.421  -1.882 1.099  H28 HIH 55 
# 
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 
HIH C1  C2  SING N N 1  
HIH C2  O1  SING N N 2  
HIH O1  C3  SING N N 3  
HIH C3  O2  DOUB N N 4  
HIH C3  C4  SING N N 5  
HIH C5  C4  DOUB Y N 6  
HIH C5  C6  SING Y N 7  
HIH C4  N2  SING Y N 8  
HIH C6  C7  DOUB Y N 9  
HIH C6  C16 SING Y N 10 
HIH N2  C16 SING Y N 11 
HIH N2  C17 SING N N 12 
HIH C7  C8  SING Y N 13 
HIH C16 C15 DOUB Y N 14 
HIH C17 C18 SING N N 15 
HIH C10 C11 DOUB Y N 16 
HIH C10 C9  SING Y N 17 
HIH C11 N1  SING Y N 18 
HIH C8  C9  SING N N 19 
HIH C8  C14 DOUB Y N 20 
HIH C18 C19 SING N N 21 
HIH C9  C13 DOUB Y N 22 
HIH C15 C14 SING Y N 23 
HIH N1  C12 DOUB Y N 24 
HIH C19 C20 SING N N 25 
HIH C19 C23 SING N N 26 
HIH C13 C12 SING Y N 27 
HIH C20 C21 SING N N 28 
HIH C23 C22 SING N N 29 
HIH C21 N3  SING N N 30 
HIH C22 N3  SING N N 31 
HIH C1  H1  SING N N 32 
HIH C1  H2  SING N N 33 
HIH C1  H3  SING N N 34 
HIH C10 H8  SING N N 35 
HIH C11 H9  SING N N 36 
HIH C12 H10 SING N N 37 
HIH C13 H11 SING N N 38 
HIH C14 H12 SING N N 39 
HIH C15 H13 SING N N 40 
HIH C17 H14 SING N N 41 
HIH C17 H15 SING N N 42 
HIH C18 H17 SING N N 43 
HIH C18 H16 SING N N 44 
HIH C19 H18 SING N N 45 
HIH C2  H5  SING N N 46 
HIH C2  H4  SING N N 47 
HIH C20 H19 SING N N 48 
HIH C20 H20 SING N N 49 
HIH C21 H22 SING N N 50 
HIH C21 H21 SING N N 51 
HIH C22 H24 SING N N 52 
HIH C22 H25 SING N N 53 
HIH C23 H26 SING N N 54 
HIH C23 H27 SING N N 55 
HIH C5  H6  SING N N 56 
HIH C7  H7  SING N N 57 
HIH N3  H28 SING N N 58 
# 
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 
HIH InChI            InChI                1.06  "InChI=1S/C23H27N3O2/c1-2-28-23(27)22-16-20-15-19(18-7-12-25-13-8-18)3-4-21(20)26(22)14-9-17-5-10-24-11-6-17/h3-4,7-8,12-13,15-17,24H,2,5-6,9-11,14H2,1H3" 
HIH InChIKey         InChI                1.06  WFSAKSOITHNEMN-UHFFFAOYSA-N                                                                                                                                
HIH SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4"                                                                                                                
HIH SMILES           CACTVS               3.385 "CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4"                                                                                                                
HIH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4"                                                                                                                
HIH SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           HIH 
_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        "ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HIH "Create component"  2022-02-07 PDBE 
HIH "Modify descriptor" 2022-08-22 RCSB 
HIH "Initial release"   2023-02-15 RCSB 
# 
