data_AJT
# 
_chem_comp.id                                    AJT 
_chem_comp.name                                  "~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-30 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        477.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJT 
_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        7QC2 
_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 
AJT N1  N1  N 0 1 Y N N -14.712 -42.327 -12.001 -3.724 -3.307 -0.563 N1  AJT 1  
AJT N3  N2  N 0 1 N N N -16.206 -39.732 -14.127 -0.435 -1.951 0.151  N3  AJT 2  
AJT C4  C1  C 0 1 Y N N -16.387 -48.033 -11.942 -7.849 2.850  0.953  C4  AJT 3  
AJT C5  C2  C 0 1 Y N N -15.368 -48.886 -12.337 -8.204 4.014  0.300  C5  AJT 4  
AJT C6  C3  C 0 1 Y N N -14.755 -48.712 -13.565 -7.479 4.438  -0.798 C6  AJT 5  
AJT C7  C4  C 0 1 Y N N -15.156 -47.685 -14.404 -6.399 3.697  -1.239 C7  AJT 6  
AJT C8  C5  C 0 1 Y N N -16.178 -46.823 -14.012 -6.041 2.531  -0.585 C8  AJT 7  
AJT C10 C6  C 0 1 Y N N -15.495 -41.730 -12.911 -2.773 -2.435 -0.237 C10 AJT 8  
AJT C13 C7  C 0 1 Y N N -15.363 -40.368 -13.213 -1.435 -2.852 -0.187 C13 AJT 9  
AJT C15 C8  C 0 1 N N N -16.804 -37.562 -17.011 3.146  -2.000 1.013  C15 AJT 10 
AJT C17 C9  C 0 1 N N N -18.237 -39.222 -18.220 3.914  0.330  0.542  C17 AJT 11 
AJT C20 C10 C 0 1 N N N -18.146 -41.416 -21.870 7.772  1.353  -1.541 C20 AJT 12 
AJT C21 C11 C 0 1 N N N -18.835 -41.199 -23.207 9.283  1.369  -1.218 C21 AJT 13 
AJT C22 C12 C 0 1 N N N -20.089 -42.041 -23.105 9.435  2.633  -0.335 C22 AJT 14 
AJT C24 C13 C 0 1 N N N -18.296 -38.991 -15.727 1.482  -0.099 0.920  C24 AJT 15 
AJT N   N3  N 0 1 N N N -16.630 -43.843 -13.025 -4.419 -0.660 0.128  N   AJT 16 
AJT C   C14 C 0 1 N N N -16.496 -42.630 -13.577 -3.125 -1.033 0.070  C   AJT 17 
AJT O   O1  O 0 1 N N N -17.130 -42.271 -14.565 -2.248 -0.215 0.270  O   AJT 18 
AJT C1  C15 C 0 1 N N N -17.482 -44.879 -13.605 -4.768 0.730  0.432  C1  AJT 19 
AJT C11 C16 C 0 1 Y N N -13.796 -41.547 -11.407 -3.406 -4.556 -0.836 C11 AJT 20 
AJT C12 C17 C 0 1 Y N N -13.662 -40.206 -11.711 -2.082 -4.969 -0.787 C12 AJT 21 
AJT C14 C18 C 0 1 N N N -15.941 -38.741 -15.021 0.834  -2.378 0.303  C14 AJT 22 
AJT C16 C19 C 0 1 N N N -16.911 -38.479 -18.223 4.142  -1.148 0.219  C16 AJT 23 
AJT C18 C20 C 0 1 N N N -19.428 -40.666 -19.824 6.114  1.354  0.324  C18 AJT 24 
AJT C19 C21 C 0 1 N N S -19.287 -41.750 -20.892 7.114  2.193  -0.430 C19 AJT 25 
AJT C2  C22 C 0 1 N N N -17.854 -45.953 -12.573 -6.180 0.818  1.048  C2  AJT 26 
AJT C23 C23 C 0 1 N N N -18.444 -39.949 -16.902 2.496  0.731  0.127  C23 AJT 27 
AJT C3  C24 C 0 1 Y N N -16.792 -47.001 -12.780 -6.764 2.109  0.516  C3  AJT 28 
AJT C9  C25 C 0 1 N N N -16.768 -45.643 -14.730 -4.919 1.554  -0.864 C9  AJT 29 
AJT N2  N4  N 0 1 Y N N -14.440 -39.597 -12.617 -1.129 -4.114 -0.465 N2  AJT 30 
AJT N4  N5  N 0 1 N N N -16.995 -38.317 -15.769 1.786  -1.524 0.729  N4  AJT 31 
AJT N5  N6  N 0 1 N N N -18.288 -40.172 -19.330 4.886  1.145  -0.191 N5  AJT 32 
AJT N6  N7  N 0 1 N N N -20.507 -41.876 -21.704 8.194  2.628  0.482  N6  AJT 33 
AJT O1  O2  O 0 1 N N N -20.539 -40.296 -19.452 6.414  0.867  1.393  O1  AJT 34 
AJT O2  O3  O 0 1 N N N -14.829 -38.251 -15.158 1.121  -3.533 0.056  O2  AJT 35 
AJT H1  H1  H 0 1 N N N -17.152 -40.055 -14.124 -0.650 -1.014 0.278  H1  AJT 36 
AJT H2  H2  H 0 1 N N N -16.866 -48.170 -10.984 -8.416 2.520  1.811  H2  AJT 37 
AJT H3  H3  H 0 1 N N N -15.052 -49.687 -11.685 -9.049 4.592  0.645  H3  AJT 38 
AJT H4  H4  H 0 1 N N N -13.962 -49.378 -13.870 -7.756 5.347  -1.310 H4  AJT 39 
AJT H5  H5  H 0 1 N N N -14.676 -47.553 -15.362 -5.835 4.027  -2.099 H5  AJT 40 
AJT H6  H6  H 0 1 N N N -15.808 -37.094 -16.999 3.238  -3.044 0.713  H6  AJT 41 
AJT H7  H7  H 0 1 N N N -17.575 -36.781 -17.081 3.352  -1.907 2.079  H7  AJT 42 
AJT H8  H8  H 0 1 N N N -19.046 -38.486 -18.340 4.038  0.491  1.612  H8  AJT 43 
AJT H9  H9  H 0 1 N N N -17.432 -42.250 -21.932 7.588  1.805  -2.515 H9  AJT 44 
AJT H10 H10 H 0 1 N N N -17.618 -40.504 -21.553 7.390  0.332  -1.519 H10 AJT 45 
AJT H11 H11 H 0 1 N N N -18.199 -41.542 -24.036 9.569  0.475  -0.664 H11 AJT 46 
AJT H12 H12 H 0 1 N N N -19.086 -40.138 -23.351 9.872  1.464  -2.131 H12 AJT 47 
AJT H13 H13 H 0 1 N N N -20.865 -41.673 -23.792 10.316 2.553  0.303  H13 AJT 48 
AJT H14 H14 H 0 1 N N N -19.872 -43.096 -23.328 9.486  3.530  -0.952 H14 AJT 49 
AJT H15 H15 H 0 1 N N N -19.095 -38.237 -15.773 1.552  0.152  1.978  H15 AJT 50 
AJT H16 H16 H 0 1 N N N -18.380 -39.557 -14.787 0.475  0.113  0.560  H16 AJT 51 
AJT H17 H17 H 0 1 N N N -16.128 -44.047 -12.184 -5.119 -1.312 -0.032 H17 AJT 52 
AJT H18 H18 H 0 1 N N N -18.403 -44.430 -14.004 -4.028 1.178  1.094  H18 AJT 53 
AJT H19 H19 H 0 1 N N N -13.141 -41.982 -10.666 -4.180 -5.261 -1.100 H19 AJT 54 
AJT H20 H20 H 0 1 N N N -12.905 -39.629 -11.201 -1.830 -5.995 -1.012 H20 AJT 55 
AJT H21 H21 H 0 1 N N N -16.088 -39.209 -18.197 5.159  -1.428 0.493  H21 AJT 56 
AJT H22 H22 H 0 1 N N N -16.837 -37.876 -19.140 3.994  -1.315 -0.848 H22 AJT 57 
AJT H23 H23 H 0 1 N N N -19.066 -42.709 -20.402 6.618  3.060  -0.864 H23 AJT 58 
AJT H24 H24 H 0 1 N N N -17.817 -45.549 -11.551 -6.785 -0.030 0.730  H24 AJT 59 
AJT H25 H25 H 0 1 N N N -18.856 -46.361 -12.770 -6.116 0.850  2.136  H25 AJT 60 
AJT H26 H26 H 0 1 N N N -19.453 -40.386 -16.886 2.342  1.790  0.335  H26 AJT 61 
AJT H27 H27 H 0 1 N N N -17.696 -40.750 -16.811 2.363  0.547  -0.939 H27 AJT 62 
AJT H28 H28 H 0 1 N N N -15.982 -45.026 -15.190 -5.183 0.903  -1.698 H28 AJT 63 
AJT H29 H29 H 0 1 N N N -17.481 -45.966 -15.503 -3.996 2.091  -1.081 H29 AJT 64 
AJT H30 H30 H 0 1 N N N -17.426 -40.468 -19.741 4.646  1.534  -1.046 H30 AJT 65 
AJT H31 H31 H 0 1 N N N -21.067 -41.053 -21.609 8.280  2.001  1.267  H31 AJT 66 
# 
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 
AJT C21 C22 SING N N 1  
AJT C21 C20 SING N N 2  
AJT C22 N6  SING N N 3  
AJT C20 C19 SING N N 4  
AJT N6  C19 SING N N 5  
AJT C19 C18 SING N N 6  
AJT C18 O1  DOUB N N 7  
AJT C18 N5  SING N N 8  
AJT N5  C17 SING N N 9  
AJT C16 C17 SING N N 10 
AJT C16 C15 SING N N 11 
AJT C17 C23 SING N N 12 
AJT C15 N4  SING N N 13 
AJT C23 C24 SING N N 14 
AJT N4  C24 SING N N 15 
AJT N4  C14 SING N N 16 
AJT O2  C14 DOUB N N 17 
AJT C14 N3  SING N N 18 
AJT C9  C8  SING N N 19 
AJT C9  C1  SING N N 20 
AJT O   C   DOUB N N 21 
AJT C7  C8  DOUB Y N 22 
AJT C7  C6  SING Y N 23 
AJT N3  C13 SING N N 24 
AJT C8  C3  SING Y N 25 
AJT C1  N   SING N N 26 
AJT C1  C2  SING N N 27 
AJT C   N   SING N N 28 
AJT C   C10 SING N N 29 
AJT C6  C5  DOUB Y N 30 
AJT C13 C10 DOUB Y N 31 
AJT C13 N2  SING Y N 32 
AJT C10 N1  SING Y N 33 
AJT C3  C2  SING N N 34 
AJT C3  C4  DOUB Y N 35 
AJT N2  C12 DOUB Y N 36 
AJT C5  C4  SING Y N 37 
AJT N1  C11 DOUB Y N 38 
AJT C12 C11 SING Y N 39 
AJT N3  H1  SING N N 40 
AJT C4  H2  SING N N 41 
AJT C5  H3  SING N N 42 
AJT C6  H4  SING N N 43 
AJT C7  H5  SING N N 44 
AJT C15 H6  SING N N 45 
AJT C15 H7  SING N N 46 
AJT C17 H8  SING N N 47 
AJT C20 H9  SING N N 48 
AJT C20 H10 SING N N 49 
AJT C21 H11 SING N N 50 
AJT C21 H12 SING N N 51 
AJT C22 H13 SING N N 52 
AJT C22 H14 SING N N 53 
AJT C24 H15 SING N N 54 
AJT C24 H16 SING N N 55 
AJT N   H17 SING N N 56 
AJT C1  H18 SING N N 57 
AJT C11 H19 SING N N 58 
AJT C12 H20 SING N N 59 
AJT C16 H21 SING N N 60 
AJT C16 H22 SING N N 61 
AJT C19 H23 SING N N 62 
AJT C2  H24 SING N N 63 
AJT C2  H25 SING N N 64 
AJT C23 H26 SING N N 65 
AJT C23 H27 SING N N 66 
AJT C9  H28 SING N N 67 
AJT C9  H29 SING N N 68 
AJT N5  H30 SING N N 69 
AJT N6  H31 SING N N 70 
# 
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 
AJT InChI            InChI                1.06  "InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1" 
AJT InChIKey         InChI                1.06  ZDFMGZGZVIOGCH-FQEVSTJZSA-N                                                                                                                                                                                            
AJT SMILES_CANONICAL CACTVS               3.385 "O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5"                                                                                                                                                        
AJT SMILES           CACTVS               3.385 "O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5"                                                                                                                                                          
AJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)[C@@H]5CCCN5"                                                                                                                                                  
AJT SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)C5CCCN5"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           AJT 
_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        "~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-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 
AJT "Create component"  2021-11-30 PDBE 
AJT "Initial release"   2022-05-04 RCSB 
AJT "Modify descriptor" 2022-08-22 RCSB 
# 
