data_A1CYM
# 
_chem_comp.id                                    A1CYM 
_chem_comp.name                                  "N-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-14 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        403.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYM 
_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        9YON 
_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 
A1CYM N1  N1  N 0 1 N N N N N N -27.441 -48.513 14.917 5.773  1.437  2.340  N1  A1CYM 1  
A1CYM N3  N2  N 0 1 N N N N N N -16.803 -50.403 10.945 -4.976 1.938  -1.314 N3  A1CYM 2  
A1CYM C4  C1  C 0 1 Y N N N N N -23.819 -45.397 14.941 3.490  -0.270 -1.461 C4  A1CYM 3  
A1CYM C5  C2  C 0 1 Y N N N N N -23.132 -46.612 15.054 2.505  -0.367 -0.561 C5  A1CYM 4  
A1CYM C6  C3  C 0 1 Y N N N N N -21.681 -46.827 15.118 1.151  -0.888 -0.848 C6  A1CYM 5  
A1CYM C7  C4  C 0 1 Y N N N N N -20.804 -45.751 15.013 0.827  -1.328 -2.132 C7  A1CYM 6  
A1CYM C8  C5  C 0 1 Y N N N N N -19.435 -45.949 15.061 -0.438 -1.813 -2.393 C8  A1CYM 7  
A1CYM C10 C6  C 0 1 Y N N N N N -19.781 -48.297 15.313 -1.067 -1.435 -0.108 C10 A1CYM 8  
A1CYM C13 C7  C 0 1 N N N N N N -15.909 -48.838 12.485 -5.940 1.434  0.822  C13 A1CYM 9  
A1CYM C15 C8  C 0 1 N N N N N N -16.167 -49.265 10.249 -6.109 2.883  -1.146 C15 A1CYM 10 
A1CYM C17 C9  C 0 1 Y N N N N N -27.386 -45.000 14.713 6.909  0.951  -1.010 C17 A1CYM 11 
A1CYM C1  C10 C 0 1 Y N N N N N -26.976 -47.263 14.876 5.790  1.098  0.997  C1  A1CYM 12 
A1CYM C11 C11 C 0 1 N N N N N N -17.901 -50.189 13.146 -3.850 0.264  0.089  C11 A1CYM 13 
A1CYM C12 C12 C 0 1 N N S N N N -16.589 -50.192 12.389 -4.596 1.573  0.075  C12 A1CYM 14 
A1CYM C14 C13 C 0 1 N N N N N N -16.380 -48.150 11.220 -6.935 2.297  0.019  C14 A1CYM 15 
A1CYM C16 C14 C 0 1 Y N N N N N -21.150 -48.108 15.262 0.194  -0.948 0.166  C16 A1CYM 16 
A1CYM C2  C15 C 0 1 Y N N N N N -25.606 -46.943 14.933 4.644  0.568  0.380  C2  A1CYM 17 
A1CYM C3  C16 C 0 1 Y N N N N N -25.219 -45.592 14.876 4.699  0.247  -0.980 C3  A1CYM 18 
A1CYM C9  C17 C 0 1 Y N N N N N -18.917 -47.217 15.210 -1.384 -1.864 -1.385 C9  A1CYM 19 
A1CYM N2  N3  N 0 1 N N N N N N -17.830 -49.997 14.501 -3.097 -0.072 1.155  N2  A1CYM 20 
A1CYM N4  N4  N 0 1 Y N N N N N -26.139 -44.598 14.767 5.866  0.460  -1.632 N4  A1CYM 21 
A1CYM N5  N5  N 0 1 Y N N N N N -27.862 -46.249 14.758 6.890  1.265  0.273  N5  A1CYM 22 
A1CYM O1  O1  O 0 1 N N N N N N -18.963 -50.343 12.540 -3.926 -0.488 -0.860 O1  A1CYM 23 
A1CYM O2  O2  O 0 1 N N N N N N -18.623 -50.037 16.841 -3.211 -2.509 0.781  O2  A1CYM 24 
A1CYM O3  O3  O 0 1 N N N N N N -20.110 -50.856 15.044 -1.562 -1.552 2.398  O3  A1CYM 25 
A1CYM S1  S1  S 0 1 N N N N N N -19.130 -49.924 15.508 -2.277 -1.511 1.170  S1  A1CYM 26 
A1CYM S2  S2  S 0 1 Y N N N N N -24.219 -47.971 15.071 3.043  0.209  1.008  S2  A1CYM 27 
A1CYM H1  H1  H 0 1 N N N N N N -28.439 -48.500 14.849 4.965  1.309  2.862  H1  A1CYM 28 
A1CYM H2  H2  H 0 1 N N N N N N -27.062 -49.035 14.153 6.569  1.798  2.759  H2  A1CYM 29 
A1CYM H3  H3  H 0 1 N N N N N N -17.782 -50.427 10.742 -5.259 1.123  -1.838 H3  A1CYM 30 
A1CYM H5  H5  H 0 1 N N N N N N -23.339 -44.430 14.908 3.362  -0.573 -2.489 H5  A1CYM 31 
A1CYM H6  H6  H 0 1 N N N N N N -21.196 -44.752 14.893 1.565  -1.289 -2.920 H6  A1CYM 32 
A1CYM H7  H7  H 0 1 N N N N N N -18.768 -45.103 14.981 -0.690 -2.154 -3.386 H7  A1CYM 33 
A1CYM H8  H8  H 0 1 N N N N N N -14.814 -48.942 12.498 -6.262 0.393  0.831  H8  A1CYM 34 
A1CYM H9  H9  H 0 1 N N N N N N -16.236 -48.291 13.381 -5.847 1.811  1.840  H9  A1CYM 35 
A1CYM H10 H10 H 0 1 N N N N N N -15.096 -49.448 10.079 -5.741 3.876  -0.889 H10 A1CYM 36 
A1CYM H11 H11 H 0 1 N N N N N N -16.660 -49.058 9.288  -6.709 2.923  -2.056 H11 A1CYM 37 
A1CYM H12 H12 H 0 1 N N N N N N -28.126 -44.219 14.620 7.821  1.104  -1.569 H12 A1CYM 38 
A1CYM H13 H13 H 0 1 N N N N N N -15.926 -50.970 12.795 -3.991 2.361  0.523  H13 A1CYM 39 
A1CYM H14 H14 H 0 1 N N N N N N -15.767 -47.270 10.977 -7.747 1.679  -0.366 H14 A1CYM 40 
A1CYM H15 H15 H 0 1 N N N N N N -17.438 -47.854 11.282 -7.332 3.098  0.643  H15 A1CYM 41 
A1CYM H16 H16 H 0 1 N N N N N N -21.812 -48.958 15.334 0.440  -0.613 1.163  H16 A1CYM 42 
A1CYM H17 H17 H 0 1 N N N N N N -17.848 -47.368 15.246 -2.373 -2.244 -1.594 H17 A1CYM 43 
A1CYM H18 H18 H 0 1 N N N N N N -16.922 -49.894 14.908 -3.036 0.529  1.914  H18 A1CYM 44 
# 
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 
A1CYM C15 N3  SING N N 1  
A1CYM C15 C14 SING N N 2  
A1CYM N3  C12 SING N N 3  
A1CYM C14 C13 SING N N 4  
A1CYM C12 C13 SING N N 5  
A1CYM C12 C11 SING N N 6  
A1CYM O1  C11 DOUB N N 7  
A1CYM C11 N2  SING N N 8  
A1CYM N2  S1  SING N N 9  
A1CYM C17 N5  DOUB Y N 10 
A1CYM C17 N4  SING Y N 11 
A1CYM N5  C1  SING Y N 12 
A1CYM N4  C3  DOUB Y N 13 
A1CYM C1  N1  SING N N 14 
A1CYM C1  C2  DOUB Y N 15 
A1CYM C3  C2  SING Y N 16 
A1CYM C3  C4  SING Y N 17 
A1CYM C2  S2  SING Y N 18 
A1CYM C4  C5  DOUB Y N 19 
A1CYM C7  C8  DOUB Y N 20 
A1CYM C7  C6  SING Y N 21 
A1CYM O3  S1  DOUB N N 22 
A1CYM C5  S2  SING Y N 23 
A1CYM C5  C6  SING N N 24 
A1CYM C8  C9  SING Y N 25 
A1CYM C6  C16 DOUB Y N 26 
A1CYM C9  C10 DOUB Y N 27 
A1CYM C16 C10 SING Y N 28 
A1CYM C10 S1  SING N N 29 
A1CYM S1  O2  DOUB N N 30 
A1CYM N1  H1  SING N N 31 
A1CYM N1  H2  SING N N 32 
A1CYM N3  H3  SING N N 33 
A1CYM C4  H5  SING N N 34 
A1CYM C7  H6  SING N N 35 
A1CYM C8  H7  SING N N 36 
A1CYM C13 H8  SING N N 37 
A1CYM C13 H9  SING N N 38 
A1CYM C15 H10 SING N N 39 
A1CYM C15 H11 SING N N 40 
A1CYM C17 H12 SING N N 41 
A1CYM C12 H13 SING N N 42 
A1CYM C14 H14 SING N N 43 
A1CYM C14 H15 SING N N 44 
A1CYM C16 H16 SING N N 45 
A1CYM C9  H17 SING N N 46 
A1CYM N2  H18 SING N N 47 
# 
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 
A1CYM SMILES           ACDLabs              14.52   "O=C(NS(=O)(=O)c1cccc(c1)c1cc2ncnc(N)c2s1)C1CCCN1"                                                                                                                       
A1CYM InChI            InChI                1.06    "InChI=1S/C17H17N5O3S2/c18-16-15-13(20-9-21-16)8-14(26-15)10-3-1-4-11(7-10)27(24,25)22-17(23)12-5-2-6-19-12/h1,3-4,7-9,12,19H,2,5-6H2,(H,22,23)(H2,18,20,21)/t12-/m0/s1" 
A1CYM InChIKey         InChI                1.06    CYQWGKZIYYOYCD-LBPRGKRZSA-N                                                                                                                                              
A1CYM SMILES_CANONICAL CACTVS               3.385   "Nc1ncnc2cc(sc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4"                                                                                                                
A1CYM SMILES           CACTVS               3.385   "Nc1ncnc2cc(sc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4"                                                                                                                  
A1CYM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3cc4c(s3)c(ncn4)N"                                                                                                              
A1CYM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3cc4c(s3)c(ncn4)N"                                                                                                                   
# 
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 
A1CYM "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-prolinamide"               
A1CYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-[3-(4-azanylthieno[3,2-d]pyrimidin-6-yl)phenyl]sulfonylpyrrolidine-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 
A1CYM "Create component" 2025-10-14 RCSB 
A1CYM "Initial release"  2025-10-22 RCSB 
# 
