data_A1BDP
# 
_chem_comp.id                                    A1BDP 
_chem_comp.name                                  "(6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-8,10a,12-trihydroxy-5-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracen-1-yl pyrimidine-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        532.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDP 
_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        9DRH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDP C1   C1  C 0 1 N N N N N N 20.133 -47.091 17.319 3.288  -1.240 -1.410 C1   A1BDP 1  
A1BDP C2   C2  C 0 1 N N N N N N 21.023 -47.947 16.548 3.596  -1.678 -0.045 C2   A1BDP 2  
A1BDP C3   C3  C 0 1 N N N N N N 22.132 -47.368 15.999 3.379  -0.831 1.014  C3   A1BDP 3  
A1BDP C4   C4  C 0 1 N N S N N N 22.563 -45.941 16.308 2.818  0.549  0.842  C4   A1BDP 4  
A1BDP C5   C5  C 0 1 N N N N N N 21.697 -44.587 18.248 2.298  2.384  -0.767 C5   A1BDP 5  
A1BDP C6   C6  C 0 1 Y N N N N N 21.240 -42.361 19.326 0.045  3.257  -0.284 C6   A1BDP 6  
A1BDP O1   O1  O 0 1 N N N N N N 19.520 -47.421 18.312 3.662  -1.878 -2.372 O1   A1BDP 7  
A1BDP C10  C7  C 0 1 Y N N N N N 18.021 -40.424 19.576 -3.369 1.742  -0.241 C10  A1BDP 8  
A1BDP C11  C8  C 0 1 Y N N N N N 18.559 -42.611 18.543 -1.173 0.752  -0.708 C11  A1BDP 9  
A1BDP C12  C9  C 0 1 N N N N N N 18.981 -44.783 17.497 1.047  -0.240 -1.181 C12  A1BDP 10 
A1BDP C13  C10 C 0 1 N N N N N N 15.591 -40.064 19.933 -4.071 -0.287 0.599  C13  A1BDP 11 
A1BDP C15  C11 C 0 1 Y N N N N N 14.950 -38.575 19.872 -4.619 -1.655 0.416  C15  A1BDP 12 
A1BDP C17  C12 C 0 1 Y N N N N N 14.656 -36.529 18.744 -5.497 -3.249 -0.990 C17  A1BDP 13 
A1BDP C18  C13 C 0 1 Y N N N N N 13.836 -36.020 19.761 -5.607 -4.120 0.086  C18  A1BDP 14 
A1BDP C19  C14 C 0 1 Y N N N N N 13.614 -36.891 20.841 -5.187 -3.685 1.336  C19  A1BDP 15 
A1BDP C1A  C15 C 0 1 Y N N N N N 18.957 -41.449 19.257 -1.970 1.861  -0.368 C1A  A1BDP 16 
A1BDP C1B  C16 C 0 1 Y N N N N N 19.458 -43.607 18.232 0.210  0.916  -0.830 C1B  A1BDP 17 
A1BDP C1C  C17 C 0 1 N N S N N N 20.012 -45.672 16.794 2.483  0.031  -1.579 C1C  A1BDP 18 
A1BDP C21  C18 C 0 1 N N N N N N 20.745 -49.386 16.378 4.136  -3.027 0.190  C21  A1BDP 19 
A1BDP C41  C19 C 0 1 N N S N N N 21.407 -45.041 16.815 3.046  1.064  -0.579 C41  A1BDP 20 
A1BDP C42  C20 C 0 1 N N N N N N 23.062 -45.848 13.843 2.957  1.253  3.155  C42  A1BDP 21 
A1BDP C43  C21 C 0 1 N N N N N N 24.664 -44.787 15.370 4.932  1.299  1.755  C43  A1BDP 22 
A1BDP C51  C22 C 0 1 Y N N N N N 20.805 -43.478 18.637 0.812  2.185  -0.621 C51  A1BDP 23 
A1BDP C61  C23 C 0 1 Y N N N N N 20.299 -41.316 19.653 -1.350 3.128  -0.147 C61  A1BDP 24 
A1BDP C62  C24 C 0 1 N N N N N N 22.674 -42.205 19.756 0.696  4.596  -0.055 C62  A1BDP 25 
A1BDP C7   C25 C 0 1 Y N N N N N 20.665 -40.145 20.361 -2.145 4.230  0.205  C7   A1BDP 26 
A1BDP C8   C26 C 0 1 Y N N N N N 19.746 -39.174 20.655 -3.495 4.087  0.325  C8   A1BDP 27 
A1BDP C9   C27 C 0 1 Y N N N N N 18.412 -39.304 20.263 -4.109 2.859  0.104  C9   A1BDP 28 
A1BDP N16  N1  N 0 1 Y N N N N N 15.209 -37.782 18.784 -5.005 -2.040 -0.791 N16  A1BDP 29 
A1BDP N20  N2  N 0 1 Y N N N N N 14.147 -38.150 20.921 -4.705 -2.462 1.463  N20  A1BDP 30 
A1BDP N21  N3  N 0 1 N N N N N N 20.053 -50.006 17.382 3.342  -3.994 0.690  N21  A1BDP 31 
A1BDP N4   N4  N 0 1 N N N N N N 23.275 -45.268 15.190 3.472  1.457  1.794  N4   A1BDP 32 
A1BDP O10  O2  O 0 1 N N N N N N 16.707 -40.494 19.220 -3.976 0.547  -0.454 O10  A1BDP 33 
A1BDP O11  O3  O 0 1 N N N N N N 17.257 -42.671 18.202 -1.739 -0.460 -0.913 O11  A1BDP 34 
A1BDP O12  O4  O 0 1 N N N N N N 17.800 -45.084 17.417 0.604  -1.369 -1.155 O12  A1BDP 35 
A1BDP O14  O5  O 0 1 N N N N N N 15.092 -40.922 20.630 -3.708 0.079  1.698  O14  A1BDP 36 
A1BDP O1C  O6  O 0 1 N N N N N N 19.554 -45.792 15.494 2.559  0.506  -2.924 O1C  A1BDP 37 
A1BDP O21  O7  O 0 1 N N N N N N 21.120 -50.015 15.376 5.301  -3.268 -0.067 O21  A1BDP 38 
A1BDP O3   O8  O 0 1 N N N N N N 23.200 -48.151 15.857 3.680  -1.255 2.250  O3   A1BDP 39 
A1BDP H4   H1  H 0 1 N N N N N N 23.279 -46.010 17.140 1.748  0.528  1.046  H4   A1BDP 40 
A1BDP H5C1 H2  H 0 0 N N N N N N 22.742 -44.250 18.315 2.639  3.099  -0.019 H5C1 A1BDP 41 
A1BDP H5C2 H3  H 0 0 N N N N N N 21.540 -45.433 18.933 2.510  2.777  -1.761 H5C2 A1BDP 42 
A1BDP H191 H4  H 0 0 N N N N N N 14.862 -35.903 17.888 -5.814 -3.556 -1.976 H191 A1BDP 43 
A1BDP H181 H5  H 0 0 N N N N N N 13.406 -35.030 19.717 -6.005 -5.115 -0.047 H181 A1BDP 44 
A1BDP H171 H6  H 0 0 N N N N N N 12.989 -36.549 21.652 -5.259 -4.337 2.194  H171 A1BDP 45 
A1BDP H41  H7  H 0 1 N N N N N N 21.380 -44.145 16.178 4.112  1.219  -0.747 H41  A1BDP 46 
A1BDP H431 H8  H 0 0 N N N N N N 23.634 -45.272 13.101 3.257  0.268  3.513  H431 A1BDP 47 
A1BDP H432 H9  H 0 0 N N N N N N 23.402 -46.894 13.836 3.362  2.019  3.815  H432 A1BDP 48 
A1BDP H433 H10 H 0 0 N N N N N N 21.992 -45.809 13.592 1.869  1.319  3.145  H433 A1BDP 49 
A1BDP H422 H11 H 0 0 N N N N N N 25.015 -44.321 14.437 5.304  1.603  0.777  H422 A1BDP 50 
A1BDP H423 H12 H 0 0 N N N N N N 24.693 -44.047 16.183 5.385  1.921  2.526  H423 A1BDP 51 
A1BDP H421 H13 H 0 0 N N N N N N 25.316 -45.636 15.623 5.189  0.255  1.933  H421 A1BDP 52 
A1BDP H622 H14 H 0 0 N N N N N N 22.806 -42.639 20.758 0.972  4.691  0.995  H622 A1BDP 53 
A1BDP H623 H15 H 0 0 N N N N N N 23.329 -42.725 19.042 1.590  4.677  -0.674 H623 A1BDP 54 
A1BDP H621 H16 H 0 0 N N N N N N 22.935 -41.137 19.782 -0.002 5.390  -0.320 H621 A1BDP 55 
A1BDP H7   H17 H 0 1 N N N N N N 21.690 -40.016 20.675 -1.686 5.191  0.382  H7   A1BDP 56 
A1BDP H8   H18 H 0 1 N N N N N N 20.057 -38.294 21.198 -4.097 4.942  0.595  H8   A1BDP 57 
A1BDP H9   H19 H 0 1 N N N N N N 17.696 -38.530 20.499 -5.181 2.773  0.203  H9   A1BDP 58 
A1BDP H211 H20 H 0 0 N N N N N N 19.842 -50.981 17.315 2.397  -3.822 0.828  H211 A1BDP 59 
A1BDP H212 H21 H 0 0 N N N N N N 19.758 -49.484 18.182 3.715  -4.861 0.913  H212 A1BDP 60 
A1BDP H11  H23 H 0 1 N N N N N N 17.065 -43.524 17.831 -1.805 -1.003 -0.116 H11  A1BDP 61 
A1BDP H1C  H24 H 0 1 N N N N N N 18.625 -45.594 15.465 2.223  -0.119 -3.581 H1C  A1BDP 62 
A1BDP H3   H25 H 0 1 N N N N N N 22.920 -49.035 15.651 4.111  -2.118 2.326  H3   A1BDP 63 
# 
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 
A1BDP C62 C6   SING N N 1  
A1BDP C6  C61  DOUB Y N 2  
A1BDP C61 C7   SING Y N 3  
A1BDP C7  C8   DOUB Y N 4  
A1BDP C8  C9   SING Y N 5  
A1BDP C9  C10  DOUB Y N 6  
A1BDP C10 C1A  SING Y N 7  
A1BDP C61 C1A  SING Y N 8  
A1BDP C1A C11  DOUB Y N 9  
A1BDP C11 C1B  SING Y N 10 
A1BDP C1B C51  DOUB Y N 11 
A1BDP C6  C51  SING Y N 12 
A1BDP C51 C5   SING N N 13 
A1BDP C5  C41  SING N N 14 
A1BDP C41 C4   SING N N 15 
A1BDP C4  C3   SING N N 16 
A1BDP C3  C2   DOUB N N 17 
A1BDP C2  C1   SING N N 18 
A1BDP C1  O1   DOUB N N 19 
A1BDP C1  C1C  SING N N 20 
A1BDP C41 C1C  SING N N 21 
A1BDP C1C C12  SING N N 22 
A1BDP C1B C12  SING N N 23 
A1BDP C12 O12  DOUB N N 24 
A1BDP C1C O1C  SING N N 25 
A1BDP C2  C21  SING N N 26 
A1BDP C21 O21  DOUB N N 27 
A1BDP C21 N21  SING N N 28 
A1BDP C3  O3   SING N N 29 
A1BDP C4  N4   SING N N 30 
A1BDP N4  C43  SING N N 31 
A1BDP N4  C42  SING N N 32 
A1BDP C11 O11  SING N N 33 
A1BDP C10 O10  SING N N 34 
A1BDP O10 C13  SING N N 35 
A1BDP C17 C18  DOUB Y N 36 
A1BDP C18 C19  SING Y N 37 
A1BDP C13 C15  SING N N 38 
A1BDP C15 N20  SING Y N 39 
A1BDP C19 N20  DOUB Y N 40 
A1BDP C15 N16  DOUB Y N 41 
A1BDP C17 N16  SING Y N 42 
A1BDP C13 O14  DOUB N N 43 
A1BDP C4  H4   SING N N 44 
A1BDP C5  H5C1 SING N N 45 
A1BDP C5  H5C2 SING N N 46 
A1BDP C17 H191 SING N N 47 
A1BDP C18 H181 SING N N 48 
A1BDP C19 H171 SING N N 49 
A1BDP C41 H41  SING N N 50 
A1BDP C42 H431 SING N N 51 
A1BDP C42 H432 SING N N 52 
A1BDP C42 H433 SING N N 53 
A1BDP C43 H422 SING N N 54 
A1BDP C43 H423 SING N N 55 
A1BDP C43 H421 SING N N 56 
A1BDP C62 H622 SING N N 57 
A1BDP C62 H623 SING N N 58 
A1BDP C62 H621 SING N N 59 
A1BDP C7  H7   SING N N 60 
A1BDP C8  H8   SING N N 61 
A1BDP C9  H9   SING N N 62 
A1BDP N21 H211 SING N N 63 
A1BDP N21 H212 SING N N 64 
A1BDP O11 H11  SING N N 65 
A1BDP O1C H1C  SING N N 66 
A1BDP O3  H3   SING N N 67 
# 
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 
A1BDP SMILES           ACDLabs              14.52   "NC(=O)C=1C(=O)C2(O)C(=O)c3c(O)c4c(OC(=O)c5ncccn5)cccc4c(C)c3CC2C(N(C)C)C=1O"                                                                                                                                   
A1BDP InChI            InChI                1.06    "InChI=1S/C27H24N4O8/c1-11-12-6-4-7-15(39-26(37)25-29-8-5-9-30-25)16(12)20(32)17-13(11)10-14-19(31(2)3)21(33)18(24(28)36)23(35)27(14,38)22(17)34/h4-9,14,19,32-33,38H,10H2,1-3H3,(H2,28,36)/t14-,19-,27-/m0/s1" 
A1BDP InChIKey         InChI                1.06    DFIDZPZXUCCNPB-DCOBRAFBSA-N                                                                                                                                                                                     
A1BDP SMILES_CANONICAL CACTVS               3.385   "CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(OC(=O)c5ncccn5)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O"                                                                                                                        
A1BDP SMILES           CACTVS               3.385   "CN(C)[CH]1[CH]2Cc3c(C)c4cccc(OC(=O)c5ncccn5)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O"                                                                                                                            
A1BDP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)OC(=O)c5ncccn5"                                                                                                                        
A1BDP SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)OC(=O)c5ncccn5"                                                                                                                                    
# 
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 
A1BDP "SYSTEMATIC NAME" ACDLabs              14.52   "(6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-8,10a,12-trihydroxy-5-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracen-1-yl pyrimidine-2-carboxylate"                                      
A1BDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(6~{a}~{S},7~{S},10~{a}~{S})-9-aminocarbonyl-7-(dimethylamino)-5-methyl-8,10~{a},12-tris(oxidanyl)-10,11-bis(oxidanylidene)-6~{a},7-dihydro-6~{H}-tetracen-1-yl] pyrimidine-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 
A1BDP "Create component" 2024-10-15 RCSB 
A1BDP "Initial release"  2025-03-05 RCSB 
# 
