data_A1ANL
# 
_chem_comp.id                                    A1ANL 
_chem_comp.name                                  "4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N5 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        569.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANL 
_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        7H0V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ANL N1  N1  N 0 1 Y N N N N N 5.376  -14.695 15.521 -1.829 -3.518 -1.004 N1  A1ANL 1  
A1ANL N3  N2  N 0 1 Y N N N N N 9.252  -15.882 15.687 2.202  -3.055 -1.031 N3  A1ANL 2  
A1ANL C4  C1  C 0 1 Y N N N N N 5.832  -15.416 16.560 -1.252 -2.485 -0.398 C4  A1ANL 3  
A1ANL C5  C2  C 0 1 Y N N N N N 6.233  -14.405 14.526 -1.109 -4.428 -1.635 C5  A1ANL 4  
A1ANL C6  C3  C 0 1 Y N N N N N 7.973  -15.409 15.487 0.875  -3.377 -1.129 C6  A1ANL 5  
A1ANL C7  C4  C 0 1 Y N N N N N 9.302  -16.539 16.913 2.351  -1.891 -0.309 C7  A1ANL 6  
A1ANL C8  C5  C 0 1 Y N N N N N 10.535 -17.168 17.417 3.640  -1.237 0.001  C8  A1ANL 7  
A1ANL C10 C6  C 0 1 Y N N N N N 11.757 -18.183 19.235 6.036  -1.181 -0.160 C10 A1ANL 8  
A1ANL C13 C7  C 0 1 N N N N N N 15.243 -20.244 15.351 7.718  3.993  -1.420 C13 A1ANL 9  
A1ANL C15 C8  C 0 1 Y N N N N N 11.561 -17.520 16.550 3.667  -0.058 0.747  C15 A1ANL 10 
A1ANL C17 C9  C 0 1 Y N N N N N 7.202  -15.768 16.599 0.149  -2.383 -0.445 C17 A1ANL 11 
A1ANL C20 C10 C 0 1 Y N N N N N 3.160  -11.827 19.261 -4.081 1.850  1.538  C20 A1ANL 12 
A1ANL C21 C11 C 0 1 Y N N N N N 3.752  -11.941 20.520 -5.240 2.210  0.852  C21 A1ANL 13 
A1ANL C22 C12 C 0 1 Y N N N N N 4.307  -13.188 20.839 -5.804 1.305  -0.017 C22 A1ANL 14 
A1ANL C24 C13 C 0 1 N N N N N N 4.841  -12.055 23.278 -7.873 3.211  -0.176 C24 A1ANL 15 
A1ANL C26 C14 C 0 1 N N N N N N 3.746  -10.764 21.467 -5.796 3.572  1.145  C26 A1ANL 16 
A1ANL O4  O1  O 0 1 N N N N N N 6.598  -13.478 21.972 -8.135 0.601  -0.692 O4  A1ANL 17 
A1ANL S1  S1  S 0 1 N N N N N N 5.196  -13.467 22.300 -7.254 1.686  -0.949 S1  A1ANL 18 
A1ANL O3  O2  O 0 1 N N N N N N 4.655  -14.634 22.959 -6.772 1.949  -2.260 O3  A1ANL 19 
A1ANL C25 C15 C 0 1 N N N N N N 4.911  -10.786 22.442 -6.662 4.133  0.031  C25 A1ANL 20 
A1ANL C19 C16 C 0 1 Y N N N N N 3.094  -12.893 18.382 -3.508 0.610  1.361  C19 A1ANL 21 
A1ANL C23 C17 C 0 1 Y N N N N N 4.243  -14.261 19.960 -5.234 0.051  -0.187 C23 A1ANL 22 
A1ANL C18 C18 C 0 1 Y N N N N N 3.630  -14.129 18.716 -4.085 -0.297 0.492  C18 A1ANL 23 
A1ANL C3  C19 C 0 1 N N S N N N 3.621  -15.284 17.732 -3.470 -1.659 0.297  C3  A1ANL 24 
A1ANL C1  C20 C 0 1 N N N N N N 2.636  -16.401 18.160 -3.875 -2.573 1.455  C1  A1ANL 25 
A1ANL C2  C21 C 0 1 N N N N N N 1.249  -15.840 18.443 -3.492 -1.915 2.782  C2  A1ANL 26 
A1ANL C   C22 C 0 1 N N N N N N 2.561  -17.513 17.116 -5.387 -2.803 1.418  C   A1ANL 27 
A1ANL N   N3  N 0 1 N N N N N N 4.956  -15.841 17.519 -2.010 -1.535 0.260  N   A1ANL 28 
A1ANL N2  N4  N 0 1 Y N N N N N 7.530  -14.722 14.414 0.204  -4.373 -1.704 N2  A1ANL 29 
A1ANL C16 C23 C 0 1 Y N N N N N 8.068  -16.478 17.501 1.130  -1.437 0.074  C16 A1ANL 30 
A1ANL C14 C24 C 0 1 Y N N N N N 12.673 -18.206 17.010 4.874  0.547  1.033  C14 A1ANL 31 
A1ANL C11 C25 C 0 1 Y N N N N N 12.763 -18.530 18.352 6.056  -0.013 0.581  C11 A1ANL 32 
A1ANL C9  C26 C 0 1 Y N N N N N 10.649 -17.497 18.764 4.837  -1.799 -0.447 C9  A1ANL 33 
A1ANL S   S2  S 0 1 N N N N N N 14.191 -19.361 18.949 7.592  0.770  0.944  S   A1ANL 34 
A1ANL O   O3  O 0 1 N N N N N N 15.181 -18.359 19.193 7.377  1.555  2.109  O   A1ANL 35 
A1ANL O1  O4  O 0 1 N N N N N N 13.782 -20.234 20.006 8.587  -0.242 0.862  O1  A1ANL 36 
A1ANL N4  N5  N 0 1 N N N N N N 14.731 -20.287 17.749 7.903  1.833  -0.286 N4  A1ANL 37 
A1ANL C12 C27 C 0 1 N N N N N N 15.585 -19.698 16.711 7.026  2.988  -0.496 C12 A1ANL 38 
A1ANL O2  O5  O 0 1 N N N N N N 16.081 -19.680 14.354 7.891  3.410  -2.713 O2  A1ANL 39 
A1ANL H1  H1  H 0 1 N N N N N N 10.019 -15.771 15.055 2.929  -3.570 -1.413 H1  A1ANL 40 
A1ANL H10 H2  H 0 1 N N N N N N 5.819  -13.839 13.705 -1.618 -5.251 -2.114 H10 A1ANL 41 
A1ANL H12 H3  H 0 1 N N N N N N 11.834 -18.444 20.280 6.962  -1.613 -0.510 H12 A1ANL 42 
A1ANL H16 H4  H 0 1 N N N N N N 15.375 -21.336 15.357 7.104  4.890  -1.505 H16 A1ANL 43 
A1ANL H17 H5  H 0 1 N N N N N N 14.195 -20.003 15.119 8.691  4.256  -1.006 H17 A1ANL 44 
A1ANL H20 H6  H 0 1 N N N N N N 11.491 -17.256 15.505 2.745  0.380  1.100  H20 A1ANL 45 
A1ANL H23 H7  H 0 1 N N N N N N 2.741  -10.877 18.964 -3.622 2.556  2.215  H23 A1ANL 46 
A1ANL H26 H8  H 0 1 N N N N N N 3.830  -12.154 23.700 -8.599 3.691  -0.832 H26 A1ANL 47 
A1ANL H25 H9  H 0 1 N N N N N N 5.574  -11.989 24.095 -8.335 2.980  0.784  H25 A1ANL 48 
A1ANL H29 H10 H 0 1 N N N N N N 2.808  -10.779 22.041 -6.392 3.516  2.055  H29 A1ANL 49 
A1ANL H30 H11 H 0 1 N N N N N N 3.800  -9.838  20.876 -4.965 4.257  1.318  H30 A1ANL 50 
A1ANL H27 H12 H 0 1 N N N N N N 4.855  -9.908  23.102 -6.083 4.187  -0.890 H27 A1ANL 51 
A1ANL H28 H13 H 0 1 N N N N N N 5.858  -10.765 21.883 -7.007 5.130  0.305  H28 A1ANL 52 
A1ANL H22 H14 H 0 1 N N N N N N 2.618  -12.762 17.421 -2.610 0.347  1.901  H22 A1ANL 53 
A1ANL H24 H15 H 0 1 N N N N N N 4.674  -15.210 20.244 -5.690 -0.656 -0.864 H24 A1ANL 54 
A1ANL H   H16 H 0 1 N N N N N N 3.260  -14.891 16.770 -3.822 -2.085 -0.643 H   A1ANL 55 
A1ANL H5  H17 H 0 1 N N N N N N 3.019  -16.841 19.093 -3.360 -3.529 1.361  H5  A1ANL 56 
A1ANL H6  H18 H 0 1 N N N N N N 1.322  -15.042 19.196 -4.007 -0.960 2.876  H6  A1ANL 57 
A1ANL H7  H19 H 0 1 N N N N N N 0.823  -15.431 17.515 -3.781 -2.567 3.607  H7  A1ANL 58 
A1ANL H8  H20 H 0 1 N N N N N N 0.599  -16.643 18.822 -2.414 -1.752 2.808  H8  A1ANL 59 
A1ANL H2  H21 H 0 1 N N N N N N 3.571  -17.906 16.925 -5.661 -3.272 0.472  H2  A1ANL 60 
A1ANL H4  H22 H 0 1 N N N N N N 1.917  -18.323 17.489 -5.676 -3.454 2.243  H4  A1ANL 61 
A1ANL H3  H23 H 0 1 N N N N N N 2.141  -17.111 16.182 -5.903 -1.847 1.512  H3  A1ANL 62 
A1ANL H9  H24 H 0 1 N N N N N N 5.436  -15.728 18.389 -1.576 -0.786 0.698  H9  A1ANL 63 
A1ANL H21 H25 H 0 1 N N N N N N 7.795  -16.887 18.463 0.925  -0.548 0.651  H21 A1ANL 64 
A1ANL H19 H26 H 0 1 N N N N N N 13.462 -18.485 16.328 4.896  1.459  1.610  H19 A1ANL 65 
A1ANL H11 H27 H 0 1 N N N N N N 9.865  -17.214 19.451 4.823  -2.714 -1.022 H11 A1ANL 66 
A1ANL H13 H28 H 0 1 N N N N N N 15.252 -21.031 18.167 8.666  1.692  -0.868 H13 A1ANL 67 
A1ANL H15 H29 H 0 1 N N N N N N 15.443 -18.607 16.706 6.814  3.462  0.462  H15 A1ANL 68 
A1ANL H14 H30 H 0 1 N N N N N N 16.636 -19.930 16.937 6.093  2.657  -0.953 H14 A1ANL 69 
A1ANL H18 H31 H 0 1 N N N N N N 15.849 -20.038 13.505 8.325  3.992  -3.352 H18 A1ANL 70 
# 
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 
A1ANL C   C1  SING N N 1  
A1ANL C2  C1  SING N N 2  
A1ANL C1  C3  SING N N 3  
A1ANL N   C3  SING N N 4  
A1ANL C4  N   SING N N 5  
A1ANL C4  N1  DOUB Y N 6  
A1ANL N1  C5  SING Y N 7  
A1ANL C5  N2  DOUB Y N 8  
A1ANL N2  C6  SING Y N 9  
A1ANL C6  N3  SING Y N 10 
A1ANL N3  C7  SING Y N 11 
A1ANL C8  C7  SING N N 12 
A1ANL C8  C9  DOUB Y N 13 
A1ANL C9  C10 SING Y N 14 
A1ANL C10 C11 DOUB Y N 15 
A1ANL S   C11 SING N N 16 
A1ANL O   S   DOUB N N 17 
A1ANL O1  S   DOUB N N 18 
A1ANL N4  S   SING N N 19 
A1ANL C12 N4  SING N N 20 
A1ANL C13 C12 SING N N 21 
A1ANL O2  C13 SING N N 22 
A1ANL C11 C14 SING Y N 23 
A1ANL C14 C15 DOUB Y N 24 
A1ANL C15 C8  SING Y N 25 
A1ANL C7  C16 DOUB Y N 26 
A1ANL C16 C17 SING Y N 27 
A1ANL C17 C4  SING Y N 28 
A1ANL C6  C17 DOUB Y N 29 
A1ANL C3  C18 SING N N 30 
A1ANL C18 C19 DOUB Y N 31 
A1ANL C19 C20 SING Y N 32 
A1ANL C20 C21 DOUB Y N 33 
A1ANL C21 C22 SING Y N 34 
A1ANL C23 C22 DOUB Y N 35 
A1ANL C18 C23 SING Y N 36 
A1ANL C22 S1  SING N N 37 
A1ANL O3  S1  DOUB N N 38 
A1ANL S1  O4  DOUB N N 39 
A1ANL C24 S1  SING N N 40 
A1ANL C25 C24 SING N N 41 
A1ANL C26 C25 SING N N 42 
A1ANL C21 C26 SING N N 43 
A1ANL N3  H1  SING N N 44 
A1ANL C5  H10 SING N N 45 
A1ANL C10 H12 SING N N 46 
A1ANL C13 H16 SING N N 47 
A1ANL C13 H17 SING N N 48 
A1ANL C15 H20 SING N N 49 
A1ANL C20 H23 SING N N 50 
A1ANL C24 H26 SING N N 51 
A1ANL C24 H25 SING N N 52 
A1ANL C26 H29 SING N N 53 
A1ANL C26 H30 SING N N 54 
A1ANL C25 H27 SING N N 55 
A1ANL C25 H28 SING N N 56 
A1ANL C19 H22 SING N N 57 
A1ANL C23 H24 SING N N 58 
A1ANL C3  H   SING N N 59 
A1ANL C1  H5  SING N N 60 
A1ANL C2  H6  SING N N 61 
A1ANL C2  H7  SING N N 62 
A1ANL C2  H8  SING N N 63 
A1ANL C   H2  SING N N 64 
A1ANL C   H4  SING N N 65 
A1ANL C   H3  SING N N 66 
A1ANL N   H9  SING N N 67 
A1ANL C16 H21 SING N N 68 
A1ANL C14 H19 SING N N 69 
A1ANL C9  H11 SING N N 70 
A1ANL N4  H13 SING N N 71 
A1ANL C12 H15 SING N N 72 
A1ANL C12 H14 SING N N 73 
A1ANL O2  H18 SING N N 74 
# 
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 
A1ANL SMILES           ACDLabs              12.01 "OCCNS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                              
A1ANL InChI            InChI                1.06  "InChI=1S/C27H31N5O5S2/c1-17(2)25(20-6-5-19-4-3-13-38(34,35)24(19)14-20)32-27-22-15-23(31-26(22)28-16-29-27)18-7-9-21(10-8-18)39(36,37)30-11-12-33/h5-10,14-17,25,30,33H,3-4,11-13H2,1-2H3,(H2,28,29,31,32)/t25-/m0/s1" 
A1ANL InChIKey         InChI                1.06  VZJNPQLAERMJHF-VWLOTQADSA-N                                                                                                                                                                                             
A1ANL SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                      
A1ANL SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                       
A1ANL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO"                                                                                                                                       
A1ANL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO"                                                                                                                                            
# 
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 
A1ANL "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide"      
A1ANL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-~{N}-(2-hydroxyethyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANL "Create component" 2024-04-15 RCSB 
A1ANL "Initial release"  2024-05-15 RCSB 
# 
