data_A1D68
# 
_chem_comp.id                                    A1D68 
_chem_comp.name                                  "2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        305.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D68 
_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        8YTX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D68 C10  C1  C  0 1 Y N N N N N -18.036 -66.163 45.013 -2.828 -0.142 1.362  C10  A1D68 1  
A1D68 C13  C2  C  0 1 Y N N N N N -17.001 -63.605 44.790 -2.788 -0.228 -1.408 C13  A1D68 2  
A1D68 C20  C3  C  0 1 Y N N N N N -14.946 -66.472 42.831 0.947  2.300  0.541  C20  A1D68 3  
A1D68 C01  C4  C  0 1 Y N N N N N -15.665 -66.593 41.629 1.392  0.932  0.347  C01  A1D68 4  
A1D68 C02  C5  C  0 1 Y N N N N N -14.915 -66.700 40.481 2.613  0.870  -0.329 C02  A1D68 5  
A1D68 C04  C6  C  0 1 Y N N N N N -16.813 -66.840 39.222 2.561  -1.436 -0.207 C04  A1D68 6  
A1D68 C06  C7  C  0 1 Y N N N N N -17.063 -66.597 41.490 0.790  -0.294 0.730  C06  A1D68 7  
A1D68 C08  C8  C  0 1 N N N N N N -19.300 -66.998 42.385 -0.442 -0.373 2.866  C08  A1D68 8  
A1D68 C09  C9  C  0 1 Y N N N N N -17.729 -65.657 43.762 -1.620 -0.247 0.686  C09  A1D68 9  
A1D68 C11  C10 C  0 1 Y N N N N N -17.841 -65.398 46.143 -4.012 -0.086 0.654  C11  A1D68 10 
A1D68 C12  C11 C  0 1 Y N N N N N -17.328 -64.113 46.041 -3.995 -0.129 -0.732 C12  A1D68 11 
A1D68 C14  C12 C  0 1 Y N N N N N -17.202 -64.379 43.647 -1.603 -0.296 -0.701 C14  A1D68 12 
A1D68 C16  C13 C  0 1 N N N N N N -17.207 -61.994 47.102 -6.366 0.038  -0.668 C16  A1D68 13 
A1D68 C19  C14 C  0 1 Y N N N N N -13.572 -66.481 42.682 1.755  3.219  0.049  C19  A1D68 14 
A1D68 N03  N1  N  0 1 Y N N N N N -15.488 -66.827 39.297 3.158  -0.327 -0.582 N03  A1D68 15 
A1D68 N05  N2  N  0 1 Y N N N N N -17.595 -66.745 40.300 1.404  -1.430 0.433  N05  A1D68 16 
A1D68 N07  N3  N  0 1 N N N N N N -17.955 -66.508 42.609 -0.419 -0.304 1.403  N07  A1D68 17 
A1D68 O15  O1  O  0 1 N N N N N N -17.131 -63.375 47.211 -5.161 -0.062 -1.429 O15  A1D68 18 
A1D68 S18  S1  S  0 1 Y N N N N N -13.267 -66.650 40.982 3.165  2.497  -0.701 S18  A1D68 19 
A1D68 CL17 CL1 CL 0 0 N N N N N N -17.552 -66.990 37.598 3.316  -2.958 -0.563 CL17 A1D68 20 
A1D68 H101 H1  H  0 0 N N N N N N -18.431 -67.164 45.105 -2.842 -0.109 2.442  H101 A1D68 21 
A1D68 H131 H2  H  0 0 N N N N N N -16.591 -62.610 44.702 -2.775 -0.261 -2.488 H131 A1D68 22 
A1D68 H201 H3  H  0 0 N N N N N N -15.428 -66.380 43.793 0.024  2.545  1.044  H201 A1D68 23 
A1D68 H081 H4  H  0 0 N N N N N N -19.891 -66.881 43.305 -0.523 0.633  3.277  H081 A1D68 24 
A1D68 H083 H5  H  0 0 N N N N N N -19.769 -66.424 41.572 -1.297 -0.967 3.189  H083 A1D68 25 
A1D68 H082 H6  H  0 0 N N N N N N -19.261 -68.062 42.107 0.478  -0.838 3.223  H082 A1D68 26 
A1D68 H111 H7  H  0 0 N N N N N N -18.089 -65.801 47.114 -4.953 -0.009 1.180  H111 A1D68 27 
A1D68 H141 H8  H  0 0 N N N N N N -16.948 -63.984 42.674 -0.664 -0.377 -1.228 H141 A1D68 28 
A1D68 H161 H9  H  0 0 N N N N N N -17.034 -61.538 48.088 -6.461 -0.834 -0.021 H161 A1D68 29 
A1D68 H162 H10 H  0 0 N N N N N N -16.442 -61.639 46.395 -6.337 0.942  -0.059 H162 A1D68 30 
A1D68 H163 H11 H  0 0 N N N N N N -18.205 -61.710 46.736 -7.220 0.084  -1.344 H163 A1D68 31 
A1D68 H191 H12 H  0 0 N N N N N N -12.835 -66.399 43.467 1.572  4.282  0.104  H191 A1D68 32 
# 
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 
A1D68 CL17 C04  SING N N 1  
A1D68 C04  N03  DOUB Y N 2  
A1D68 C04  N05  SING Y N 3  
A1D68 N03  C02  SING Y N 4  
A1D68 N05  C06  DOUB Y N 5  
A1D68 C02  S18  SING Y N 6  
A1D68 C02  C01  DOUB Y N 7  
A1D68 S18  C19  SING Y N 8  
A1D68 C06  C01  SING Y N 9  
A1D68 C06  N07  SING N N 10 
A1D68 C01  C20  SING Y N 11 
A1D68 C08  N07  SING N N 12 
A1D68 N07  C09  SING N N 13 
A1D68 C19  C20  DOUB Y N 14 
A1D68 C14  C09  DOUB Y N 15 
A1D68 C14  C13  SING Y N 16 
A1D68 C09  C10  SING Y N 17 
A1D68 C13  C12  DOUB Y N 18 
A1D68 C10  C11  DOUB Y N 19 
A1D68 C12  C11  SING Y N 20 
A1D68 C12  O15  SING N N 21 
A1D68 C16  O15  SING N N 22 
A1D68 C10  H101 SING N N 23 
A1D68 C13  H131 SING N N 24 
A1D68 C20  H201 SING N N 25 
A1D68 C08  H081 SING N N 26 
A1D68 C08  H083 SING N N 27 
A1D68 C08  H082 SING N N 28 
A1D68 C11  H111 SING N N 29 
A1D68 C14  H141 SING N N 30 
A1D68 C16  H161 SING N N 31 
A1D68 C16  H162 SING N N 32 
A1D68 C16  H163 SING N N 33 
A1D68 C19  H191 SING N N 34 
# 
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 
A1D68 InChI            InChI                1.06  "InChI=1S/C14H12ClN3OS/c1-18(9-3-5-10(19-2)6-4-9)12-11-7-8-20-13(11)17-14(15)16-12/h3-8H,1-2H3" 
A1D68 InChIKey         InChI                1.06  MKRYUWBRVWYRBJ-UHFFFAOYSA-N                                                                     
A1D68 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23"                                                             
A1D68 SMILES           CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23"                                                             
A1D68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3ccsc3nc(n2)Cl"                                                             
A1D68 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3ccsc3nc(n2)Cl"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1D68 
_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        "2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D68 "Create component" 2024-03-29 PDBC 
A1D68 "Initial release"  2024-06-05 RCSB 
# 
