data_JUR
# 
_chem_comp.id                                    JUR 
_chem_comp.name                                  "1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-09 
_chem_comp.pdbx_modified_date                    2023-03-31 
_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                        349.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JUR 
_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        7ZT0 
_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 
JUR C02 C1  C 0 1 N N N -6.584 -18.032 34.919 1.804  -3.081 -0.063 C02 JUR 1  
JUR C04 C2  C 0 1 Y N N -6.673 -17.176 36.275 0.675  -2.143 0.028  C04 JUR 2  
JUR C05 C3  C 0 1 Y N N -6.292 -15.801 36.327 -0.621 -2.442 -0.249 C05 JUR 3  
JUR C06 C4  C 0 1 Y N N -6.508 -15.359 37.681 -1.388 -1.270 -0.037 C06 JUR 4  
JUR C07 C5  C 0 1 Y N N -6.314 -14.097 38.324 -2.751 -0.980 -0.160 C07 JUR 5  
JUR C08 C6  C 0 1 Y N N -6.621 -13.957 39.681 -3.205 0.298  0.128  C08 JUR 6  
JUR C09 C7  C 0 1 Y N N -6.438 -12.751 40.304 -4.648 0.616  0.000  C09 JUR 7  
JUR C10 C8  C 0 1 Y N N -6.009 -11.654 39.599 -5.565 -0.359 -0.403 C10 JUR 8  
JUR C11 C9  C 0 1 Y N N -5.835 -10.452 40.271 -6.898 -0.020 -0.508 C11 JUR 9  
JUR C13 C10 C 0 1 Y N N -6.505 -11.401 42.255 -6.478 2.151  0.154  C13 JUR 10 
JUR C14 C11 C 0 1 Y N N -6.702 -12.631 41.670 -5.129 1.897  0.286  C14 JUR 11 
JUR C15 C12 C 0 1 Y N N -7.137 -15.088 40.429 -2.305 1.289  0.539  C15 JUR 12 
JUR C16 C13 C 0 1 Y N N -7.335 -16.314 39.798 -0.975 1.013  0.661  C16 JUR 13 
JUR C17 C14 C 0 1 Y N N -7.012 -16.468 38.400 -0.493 -0.263 0.377  C17 JUR 14 
JUR C19 C15 C 0 1 N N N -7.583 -18.869 37.926 1.992  -0.124 0.802  C19 JUR 15 
JUR C20 C16 C 0 1 N N N -6.624 -20.038 37.546 2.578  0.590  -0.418 C20 JUR 16 
JUR C22 C17 C 0 1 N N N -6.014 -22.096 37.615 4.275  2.175  -1.107 C22 JUR 17 
JUR C23 C18 C 0 1 N N N -6.155 -23.477 38.318 5.513  2.941  -0.637 C23 JUR 18 
JUR C25 C19 C 0 1 N N N -8.176 -22.777 39.237 6.100  1.097  0.818  C25 JUR 19 
JUR C26 C20 C 0 1 N N N -8.070 -21.436 38.500 4.861  0.331  0.347  C26 JUR 20 
JUR N01 N1  N 0 1 N N N -5.718 -17.573 33.874 1.581  -4.380 -0.343 N01 JUR 21 
JUR N12 N2  N 0 1 Y N N -6.087 -10.356 41.572 -7.310 1.203  -0.235 N12 JUR 22 
JUR N18 N3  N 0 1 Y N N -7.094 -17.549 37.525 0.762  -0.820 0.416  N18 JUR 23 
JUR N21 N4  N 0 1 N N N -6.730 -21.071 38.250 3.812  1.288  -0.031 N21 JUR 24 
JUR N24 N5  N 0 1 N N N -7.478 -23.812 38.550 6.563  1.984  -0.258 N24 JUR 25 
JUR O03 O1  O 0 1 N N N -7.236 -19.005 34.747 2.941  -2.682 0.108  O03 JUR 26 
JUR H1  H1  H 0 1 N N N -5.914 -15.206 35.508 -0.998 -3.401 -0.573 H1  JUR 27 
JUR H2  H2  H 0 1 N N N -5.932 -13.256 37.764 -3.444 -1.745 -0.478 H2  JUR 28 
JUR H3  H3  H 0 1 N N N -5.810 -11.725 38.540 -5.235 -1.362 -0.628 H3  JUR 29 
JUR H4  H4  H 0 1 N N N -5.490 -9.584  39.729 -7.615 -0.766 -0.819 H4  JUR 30 
JUR H5  H5  H 0 1 N N N -6.700 -11.289 43.311 -6.859 3.137  0.373  H5  JUR 31 
JUR H6  H6  H 0 1 N N N -7.049 -13.475 42.248 -4.453 2.678  0.605  H6  JUR 32 
JUR H7  H7  H 0 1 N N N -7.368 -14.979 41.478 -2.669 2.281  0.762  H7  JUR 33 
JUR H8  H8  H 0 1 N N N -7.731 -17.150 40.356 -0.292 1.788  0.979  H8  JUR 34 
JUR H9  H9  H 0 1 N N N -7.718 -18.872 39.018 2.715  -0.847 1.181  H9  JUR 35 
JUR H10 H10 H 0 1 N N N -8.553 -19.043 37.437 1.768  0.607  1.578  H10 JUR 36 
JUR H11 H11 H 0 1 N N N -6.826 -20.317 36.501 2.803  -0.141 -1.194 H11 JUR 37 
JUR H12 H12 H 0 1 N N N -5.591 -19.672 37.634 1.856  1.313  -0.798 H12 JUR 38 
JUR H13 H13 H 0 1 N N N -6.383 -22.191 36.583 3.485  2.882  -1.361 H13 JUR 39 
JUR H14 H14 H 0 1 N N N -4.949 -21.820 37.600 4.527  1.580  -1.985 H14 JUR 40 
JUR H15 H15 H 0 1 N N N -5.701 -24.248 37.678 5.876  3.578  -1.443 H15 JUR 41 
JUR H16 H16 H 0 1 N N N -5.625 -23.440 39.281 5.254  3.556  0.225  H16 JUR 42 
JUR H17 H17 H 0 1 N N N -7.747 -22.665 40.244 5.848  1.692  1.696  H17 JUR 43 
JUR H18 H18 H 0 1 N N N -9.237 -23.056 39.319 6.890  0.390  1.073  H18 JUR 44 
JUR H19 H19 H 0 1 N N N -8.541 -20.655 39.115 5.120  -0.284 -0.514 H19 JUR 45 
JUR H20 H20 H 0 1 N N N -8.601 -21.516 37.540 4.499  -0.306 1.154  H20 JUR 46 
JUR H21 H21 H 0 1 N N N -5.669 -18.073 33.010 0.684  -4.683 -0.555 H21 JUR 47 
JUR H22 H22 H 0 1 N N N -5.163 -16.752 34.009 2.316  -5.012 -0.331 H22 JUR 48 
JUR H24 H24 H 0 1 N N N -7.928 -23.978 37.673 6.872  1.452  -1.057 H24 JUR 49 
# 
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 
JUR N01 C02 SING N N 1  
JUR O03 C02 DOUB N N 2  
JUR C02 C04 SING N N 3  
JUR C04 C05 DOUB Y N 4  
JUR C04 N18 SING Y N 5  
JUR C05 C06 SING Y N 6  
JUR N18 C19 SING N N 7  
JUR N18 C17 SING Y N 8  
JUR C20 C19 SING N N 9  
JUR C20 N21 SING N N 10 
JUR C22 N21 SING N N 11 
JUR C22 C23 SING N N 12 
JUR C06 C07 DOUB Y N 13 
JUR C06 C17 SING Y N 14 
JUR N21 C26 SING N N 15 
JUR C23 N24 SING N N 16 
JUR C07 C08 SING Y N 17 
JUR C17 C16 DOUB Y N 18 
JUR C26 C25 SING N N 19 
JUR N24 C25 SING N N 20 
JUR C10 C11 DOUB Y N 21 
JUR C10 C09 SING Y N 22 
JUR C08 C09 SING N N 23 
JUR C08 C15 DOUB Y N 24 
JUR C16 C15 SING Y N 25 
JUR C11 N12 SING Y N 26 
JUR C09 C14 DOUB Y N 27 
JUR N12 C13 DOUB Y N 28 
JUR C14 C13 SING Y N 29 
JUR C05 H1  SING N N 30 
JUR C07 H2  SING N N 31 
JUR C10 H3  SING N N 32 
JUR C11 H4  SING N N 33 
JUR C13 H5  SING N N 34 
JUR C14 H6  SING N N 35 
JUR C15 H7  SING N N 36 
JUR C16 H8  SING N N 37 
JUR C19 H9  SING N N 38 
JUR C19 H10 SING N N 39 
JUR C20 H11 SING N N 40 
JUR C20 H12 SING N N 41 
JUR C22 H13 SING N N 42 
JUR C22 H14 SING N N 43 
JUR C23 H15 SING N N 44 
JUR C23 H16 SING N N 45 
JUR C25 H17 SING N N 46 
JUR C25 H18 SING N N 47 
JUR C26 H19 SING N N 48 
JUR C26 H20 SING N N 49 
JUR N01 H21 SING N N 50 
JUR N01 H22 SING N N 51 
JUR N24 H24 SING N N 52 
# 
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 
JUR InChI            InChI                1.06  "InChI=1S/C20H23N5O/c21-20(26)19-14-17-13-16(15-3-5-22-6-4-15)1-2-18(17)25(19)12-11-24-9-7-23-8-10-24/h1-6,13-14,23H,7-12H2,(H2,21,26)" 
JUR InChIKey         InChI                1.06  LCACVVKEXNYQMY-UHFFFAOYSA-N                                                                                                             
JUR SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4"                                                                                               
JUR SMILES           CACTVS               3.385 "NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4"                                                                                               
JUR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O)N"                                                                                             
JUR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O)N"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           JUR 
_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-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JUR "Create component"  2022-05-09 PDBE 
JUR "Modify descriptor" 2022-08-22 RCSB 
JUR "Initial release"   2023-04-05 RCSB 
# 
