data_A1EIE
# 
_chem_comp.id                                    A1EIE 
_chem_comp.name                                  VE-822 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Berzosertib 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        463.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIE 
_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        9L40 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EIE C7   C1  C 0 1 Y N N N N N 138.097 207.680 168.346 -4.870 0.670  -0.376 C7   A1EIE 1  
A1EIE C8   C2  C 0 1 Y N N N N N 139.215 207.737 167.530 -3.557 1.099  -0.301 C8   A1EIE 2  
A1EIE C10  C3  C 0 1 Y N N N N N 140.618 207.948 169.487 -2.819 -1.185 -0.241 C10  A1EIE 3  
A1EIE C13  C4  C 0 1 Y N N N N N 141.951 208.116 170.117 -1.721 -2.179 -0.168 C13  A1EIE 4  
A1EIE C17  C5  C 0 1 Y N N N N N 143.122 208.477 172.072 0.515  -2.662 0.067  C17  A1EIE 5  
A1EIE C20  C6  C 0 1 Y N N N N N 141.834 209.327 174.111 2.482  -1.079 -0.237 C20  A1EIE 6  
A1EIE C21  C7  C 0 1 Y N N N N N 142.015 209.038 175.476 3.816  -1.134 0.244  C21  A1EIE 7  
A1EIE C24  C8  C 0 1 Y N N N N N 141.118 209.364 176.592 4.890  -0.137 0.005  C24  A1EIE 8  
A1EIE C26  C9  C 0 1 Y N N N N N 139.081 210.373 177.379 5.634  1.922  -0.979 C26  A1EIE 9  
A1EIE C28  C10 C 0 1 Y N N N N N 140.303 208.922 178.810 7.153  0.599  0.322  C28  A1EIE 10 
A1EIE C1   C11 C 0 1 N N N N N N 134.427 208.972 168.530 -5.384 2.715  2.017  C1   A1EIE 11 
A1EIE C11  C12 C 0 1 Y N N N N N 139.475 207.887 170.280 -4.144 -1.611 -0.315 C11  A1EIE 12 
A1EIE C12  C13 C 0 1 Y N N N N N 138.219 207.753 169.721 -5.162 -0.682 -0.383 C12  A1EIE 13 
A1EIE C14  C14 C 0 1 Y N N N N N 143.154 208.043 169.420 -2.005 -3.539 -0.285 C14  A1EIE 14 
A1EIE C16  C15 C 0 1 Y N N N N N 144.351 208.401 171.357 0.223  -4.034 -0.046 C16  A1EIE 15 
A1EIE C19  C16 C 0 1 Y N N N N N 142.859 208.715 173.482 1.908  -2.215 0.262  C19  A1EIE 16 
A1EIE C2   C17 C 0 1 N N N N N N 135.718 209.094 167.752 -6.606 2.166  1.279  C2   A1EIE 17 
A1EIE C25  C18 C 0 1 Y N N N N N 140.022 210.189 176.387 4.632  0.999  -0.760 C25  A1EIE 18 
A1EIE C27  C19 C 0 1 Y N N N N N 139.204 209.740 178.603 6.893  1.722  -0.442 C27  A1EIE 19 
A1EIE C29  C20 C 0 1 Y N N N N N 141.249 208.735 177.819 6.158  -0.331 0.548  C29  A1EIE 20 
A1EIE C3   C21 C 0 1 N N N N N N 136.672 210.108 168.348 -7.743 3.188  1.344  C3   A1EIE 21 
A1EIE C30  C22 C 0 1 N N N N N N 138.127 209.864 179.646 7.985  2.730  -0.691 C30  A1EIE 22 
A1EIE C32  C23 C 0 1 N N N N N N 136.880 208.580 177.902 9.016  4.749  0.158  C32  A1EIE 23 
A1EIE C9   C24 C 0 1 Y N N N N N 140.465 207.870 168.106 -2.531 0.178  -0.234 C9   A1EIE 24 
A1EIE N15  N1  N 0 1 Y N N N N N 144.336 208.182 170.025 -1.031 -4.430 -0.222 N15  A1EIE 25 
A1EIE N18  N2  N 0 1 Y N N N N N 141.954 208.334 171.435 -0.468 -1.771 0.002  N18  A1EIE 26 
A1EIE N22  N3  N 0 1 Y N N N N N 143.085 208.303 175.674 3.911  -2.239 0.942  N22  A1EIE 27 
A1EIE N31  N4  N 0 1 N N N N N N 136.823 209.296 179.201 7.963  3.747  0.368  N31  A1EIE 28 
A1EIE N33  N5  N 0 1 N N N N N N 145.537 208.518 171.953 1.243  -4.969 0.025  N33  A1EIE 29 
A1EIE O23  O1  O 0 1 Y N N N N N 143.638 208.087 174.394 2.866  -2.845 0.967  O23  A1EIE 30 
A1EIE O5   O2  O 0 1 N N N N N N 136.678 207.193 166.229 -5.574 3.000  -1.036 O5   A1EIE 31 
A1EIE O6   O3  O 0 1 N N N N N N 135.757 206.566 168.433 -7.230 1.164  -1.114 O6   A1EIE 32 
A1EIE S4   S1  S 0 1 N N N N N N 136.500 207.493 167.624 -6.175 1.851  -0.455 S4   A1EIE 33 
A1EIE H1   H1  H 0 1 N N N N N N 139.112 207.678 166.457 -3.334 2.156  -0.296 H1   A1EIE 34 
A1EIE H2   H2  H 0 1 N N N N N N 141.045 209.913 173.663 2.026  -0.316 -0.850 H2   A1EIE 35 
A1EIE H3   H3  H 0 1 N N N N N N 138.236 211.021 177.197 5.436  2.801  -1.576 H3   A1EIE 36 
A1EIE H4   H4  H 0 1 N N N N N N 140.423 208.423 179.760 8.138  0.447  0.739  H4   A1EIE 37 
A1EIE H5   H5  H 0 1 N N N N N N 133.949 209.960 168.606 -4.574 1.987  1.970  H5   A1EIE 38 
A1EIE H6   H6  H 0 1 N N N N N N 133.751 208.277 168.011 -5.063 3.645  1.548  H6   A1EIE 39 
A1EIE H7   H7  H 0 1 N N N N N N 134.642 208.590 169.539 -5.642 2.904  3.059  H7   A1EIE 40 
A1EIE H8   H8  H 0 1 N N N N N N 139.573 207.946 171.354 -4.374 -2.666 -0.320 H8   A1EIE 41 
A1EIE H9   H9  H 0 1 N N N N N N 137.343 207.706 170.351 -6.190 -1.010 -0.442 H9   A1EIE 42 
A1EIE H10  H10 H 0 1 N N N N N N 143.130 207.868 168.355 -3.024 -3.866 -0.428 H10  A1EIE 43 
A1EIE H11  H11 H 0 1 N N N N N N 135.482 209.395 166.721 -6.927 1.236  1.748  H11  A1EIE 44 
A1EIE H12  H12 H 0 1 N N N N N N 139.904 210.693 175.439 3.649  1.156  -1.180 H12  A1EIE 45 
A1EIE H13  H13 H 0 1 N N N N N N 142.098 208.093 178.003 6.362  -1.208 1.145  H13  A1EIE 46 
A1EIE H14  H14 H 0 1 N N N N N N 136.172 211.085 168.418 -7.422 4.119  0.875  H14  A1EIE 47 
A1EIE H15  H15 H 0 1 N N N N N N 136.976 209.779 169.353 -8.614 2.798  0.819  H15  A1EIE 48 
A1EIE H16  H16 H 0 1 N N N N N N 137.561 210.196 167.706 -8.002 3.378  2.386  H16  A1EIE 49 
A1EIE H17  H17 H 0 1 N N N N N N 138.452 209.331 180.552 8.951  2.226  -0.692 H17  A1EIE 50 
A1EIE H18  H18 H 0 1 N N N N N N 137.985 210.930 179.879 7.824  3.208  -1.658 H18  A1EIE 51 
A1EIE H19  H19 H 0 1 N N N N N N 135.881 208.195 177.651 9.990  4.259  0.164  H19  A1EIE 52 
A1EIE H20  H20 H 0 1 N N N N N N 137.214 209.273 177.116 8.863  5.241  -0.802 H20  A1EIE 53 
A1EIE H21  H21 H 0 1 N N N N N N 137.588 207.741 177.977 8.977  5.490  0.956  H21  A1EIE 54 
A1EIE H22  H22 H 0 1 N N N N N N 141.339 207.914 167.473 -1.506 0.514  -0.176 H22  A1EIE 55 
A1EIE H31  H23 H 0 1 N N N N N N 136.167 210.046 179.117 8.045  3.322  1.280  H31  A1EIE 56 
A1EIE H33B H25 H 0 0 N N N N N N 146.264 208.418 171.273 2.159  -4.678 0.153  H33B A1EIE 57 
A1EIE H23  H26 H 0 1 N N N N N N 145.606 209.418 172.384 1.040  -5.914 -0.053 H23  A1EIE 58 
# 
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 
A1EIE O5  S4   DOUB N N 1  
A1EIE C8  C9   DOUB Y N 2  
A1EIE C8  C7   SING Y N 3  
A1EIE S4  C2   SING N N 4  
A1EIE S4  C7   SING N N 5  
A1EIE S4  O6   DOUB N N 6  
A1EIE C2  C3   SING N N 7  
A1EIE C2  C1   SING N N 8  
A1EIE C9  C10  SING Y N 9  
A1EIE C7  C12  DOUB Y N 10 
A1EIE C14 N15  SING Y N 11 
A1EIE C14 C13  DOUB Y N 12 
A1EIE C10 C13  SING N N 13 
A1EIE C10 C11  DOUB Y N 14 
A1EIE C12 C11  SING Y N 15 
A1EIE N15 C16  DOUB Y N 16 
A1EIE C13 N18  SING Y N 17 
A1EIE C16 N33  SING N N 18 
A1EIE C16 C17  SING Y N 19 
A1EIE N18 C17  DOUB Y N 20 
A1EIE C17 C19  SING N N 21 
A1EIE C19 C20  DOUB Y N 22 
A1EIE C19 O23  SING Y N 23 
A1EIE C20 C21  SING Y N 24 
A1EIE O23 N22  SING Y N 25 
A1EIE C21 N22  DOUB Y N 26 
A1EIE C21 C24  SING N N 27 
A1EIE C25 C24  DOUB Y N 28 
A1EIE C25 C26  SING Y N 29 
A1EIE C24 C29  SING Y N 30 
A1EIE C26 C27  DOUB Y N 31 
A1EIE C29 C28  DOUB Y N 32 
A1EIE C32 N31  SING N N 33 
A1EIE C27 C28  SING Y N 34 
A1EIE C27 C30  SING N N 35 
A1EIE N31 C30  SING N N 36 
A1EIE C8  H1   SING N N 37 
A1EIE C20 H2   SING N N 38 
A1EIE C26 H3   SING N N 39 
A1EIE C28 H4   SING N N 40 
A1EIE C1  H5   SING N N 41 
A1EIE C1  H6   SING N N 42 
A1EIE C1  H7   SING N N 43 
A1EIE C11 H8   SING N N 44 
A1EIE C12 H9   SING N N 45 
A1EIE C14 H10  SING N N 46 
A1EIE C2  H11  SING N N 47 
A1EIE C25 H12  SING N N 48 
A1EIE C29 H13  SING N N 49 
A1EIE C3  H14  SING N N 50 
A1EIE C3  H15  SING N N 51 
A1EIE C3  H16  SING N N 52 
A1EIE C30 H17  SING N N 53 
A1EIE C30 H18  SING N N 54 
A1EIE C32 H19  SING N N 55 
A1EIE C32 H20  SING N N 56 
A1EIE C32 H21  SING N N 57 
A1EIE C9  H22  SING N N 58 
A1EIE N31 H31  SING N N 59 
A1EIE N33 H33B SING N N 60 
A1EIE N33 H23  SING N N 61 
# 
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 
A1EIE InChI            InChI                1.06  "InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)" 
A1EIE InChIKey         InChI                1.06  JZCWLJDSIRUGIN-UHFFFAOYSA-N                                                                                                                                         
A1EIE SMILES_CANONICAL CACTVS               3.385 "CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C"                                                                                                       
A1EIE SMILES           CACTVS               3.385 "CNCc1ccc(cc1)c2cc(on2)c3nc(cnc3N)c4ccc(cc4)[S](=O)(=O)C(C)C"                                                                                                       
A1EIE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N"                                                                                                       
A1EIE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)S(=O)(=O)c1ccc(cc1)c2cnc(c(n2)c3cc(no3)c4ccc(cc4)CNC)N"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EIE 
_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        "3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EIE 
_pdbx_chem_comp_synonyms.name         Berzosertib 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EIE "Create component"   2024-12-25 PDBC 
A1EIE "Other modification" 2025-04-29 PDBC 
A1EIE "Initial release"    2025-05-21 RCSB 
# 
