data_A1B07
# 
_chem_comp.id                                    A1B07 
_chem_comp.name                                  "N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        321.759 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B07 
_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        7I34 
_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 
A1B07 N1  N1  N  0 1 Y N N N N N 6.731  16.820 21.768 3.807  0.066  -1.038 N1  A1B07 1  
A1B07 C4  C1  C  0 1 Y N N N N N 7.296  12.465 24.650 -2.676 1.095  0.296  C4  A1B07 2  
A1B07 C5  C2  C  0 1 Y N N N N N 8.035  11.370 24.242 -2.810 2.401  -0.141 C5  A1B07 3  
A1B07 C6  C3  C  0 1 Y N N N N N 9.058  11.506 23.309 -1.691 3.140  -0.475 C6  A1B07 4  
A1B07 C7  C4  C  0 1 N N N N N N 10.043 10.390 23.066 -1.844 4.562  -0.951 C7  A1B07 5  
A1B07 C8  C5  C  0 1 Y N N N N N 9.266  12.748 22.738 -0.431 2.579  -0.374 C8  A1B07 6  
A1B07 C10 C6  C  0 1 N N N N N N 8.637  15.340 21.285 2.060  1.544  -0.199 C10 A1B07 7  
A1B07 C13 C7  C  0 1 Y N N N N N 4.498  16.074 21.372 5.612  -0.608 0.283  C13 A1B07 8  
A1B07 CL  CL1 CL 0 0 N N N N N N 5.993  12.210 25.792 -4.084 0.170  0.714  CL  A1B07 9  
A1B07 C9  C8  C  0 1 Y N N N N N 8.558  13.846 23.161 -0.288 1.272  0.064  C9  A1B07 10 
A1B07 C3  C9  C  0 1 Y N N N N N 7.561  13.747 24.148 -1.415 0.524  0.396  C3  A1B07 11 
A1B07 N   N2  N  0 1 N N N N N N 6.925  14.916 24.675 -1.275 -0.800 0.834  N   A1B07 12 
A1B07 C2  C10 C  0 1 N N N N N N 7.570  15.970 25.181 -1.274 -1.809 -0.059 C2  A1B07 13 
A1B07 O1  O1  O  0 1 N N N N N N 8.739  15.960 25.540 -1.305 -1.567 -1.247 O1  A1B07 14 
A1B07 C1  C11 C  0 1 N N N N N N 6.731  17.221 25.291 -1.234 -3.238 0.418  C1  A1B07 15 
A1B07 O   O2  O  0 1 N N N N N N 6.540  17.637 26.620 -1.241 -4.117 -0.709 O   A1B07 16 
A1B07 C   C12 C  0 1 N N N N N N 5.328  17.153 27.209 -1.205 -5.503 -0.364 C   A1B07 17 
A1B07 O2  O3  O  0 1 N N N N N N 8.806  15.109 22.697 0.951  0.720  0.164  O2  A1B07 18 
A1B07 C11 C13 C  0 1 Y N N N N N 7.156  15.657 21.204 3.340  0.768  -0.025 C11 A1B07 19 
A1B07 N2  N3  N  0 1 Y N N N N N 6.331  14.707 20.679 3.963  0.810  1.135  N2  A1B07 20 
A1B07 C14 C14 C  0 1 Y N N N N N 5.020  14.950 20.776 5.090  0.142  1.325  C14 A1B07 21 
A1B07 C12 C15 C  0 1 Y N N N N N 5.407  16.980 21.855 4.928  -0.628 -0.922 C12 A1B07 22 
A1B07 H6  H1  H  0 1 N N N N N N 7.815  10.396 24.653 -3.792 2.843  -0.223 H6  A1B07 23 
A1B07 H8  H2  H  0 1 N N N N N N 9.703  9.778  22.218 -1.811 5.237  -0.096 H8  A1B07 24 
A1B07 H9  H3  H  0 1 N N N N N N 11.031 10.816 22.837 -1.033 4.805  -1.637 H9  A1B07 25 
A1B07 H7  H4  H  0 1 N N N N N N 10.114 9.762  23.966 -2.800 4.672  -1.464 H7  A1B07 26 
A1B07 H10 H5  H  0 1 N N N N N N 9.995  12.856 21.949 0.441  3.159  -0.636 H10 A1B07 27 
A1B07 H11 H6  H  0 1 N N N N N N 9.248  16.187 20.941 1.960  1.851  -1.240 H11 A1B07 28 
A1B07 H12 H7  H  0 1 N N N N N N 8.889  14.444 20.699 2.081  2.427  0.440  H12 A1B07 29 
A1B07 H14 H8  H  0 1 N N N N N N 3.433  16.234 21.455 6.530  -1.164 0.407  H14 A1B07 30 
A1B07 H5  H9  H  0 1 N N N N N N 5.926  14.945 24.663 -1.180 -0.990 1.781  H5  A1B07 31 
A1B07 H4  H10 H  0 1 N N N N N N 5.747  17.024 24.840 -0.328 -3.401 1.001  H4  A1B07 32 
A1B07 H3  H11 H  0 1 N N N N N N 7.232  18.029 24.739 -2.107 -3.438 1.040  H3  A1B07 33 
A1B07 H2  H12 H  0 1 N N N N N N 5.251  17.519 28.243 -0.298 -5.714 0.202  H2  A1B07 34 
A1B07 H   H13 H  0 1 N N N N N N 4.468  17.515 26.627 -2.077 -5.750 0.242  H   A1B07 35 
A1B07 H1  H14 H  0 1 N N N N N N 5.334  16.053 27.209 -1.213 -6.104 -1.274 H1  A1B07 36 
A1B07 H15 H15 H  0 1 N N N N N N 4.334  14.225 20.364 5.595  0.180  2.279  H15 A1B07 37 
A1B07 H13 H16 H  0 1 N N N N N N 5.032  17.873 22.333 5.305  -1.202 -1.756 H13 A1B07 38 
# 
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 
A1B07 C   O   SING N N 1  
A1B07 O   C1  SING N N 2  
A1B07 C1  C2  SING N N 3  
A1B07 O1  C2  DOUB N N 4  
A1B07 C2  N   SING N N 5  
A1B07 N   C3  SING N N 6  
A1B07 C3  C4  DOUB Y N 7  
A1B07 C4  CL  SING N N 8  
A1B07 C5  C4  SING Y N 9  
A1B07 C6  C5  DOUB Y N 10 
A1B07 C7  C6  SING N N 11 
A1B07 C8  C6  SING Y N 12 
A1B07 C9  C8  DOUB Y N 13 
A1B07 C3  C9  SING Y N 14 
A1B07 O2  C9  SING N N 15 
A1B07 C10 O2  SING N N 16 
A1B07 C11 C10 SING N N 17 
A1B07 C11 N1  DOUB Y N 18 
A1B07 N1  C12 SING Y N 19 
A1B07 C12 C13 DOUB Y N 20 
A1B07 C13 C14 SING Y N 21 
A1B07 C14 N2  DOUB Y N 22 
A1B07 N2  C11 SING Y N 23 
A1B07 C5  H6  SING N N 24 
A1B07 C7  H8  SING N N 25 
A1B07 C7  H9  SING N N 26 
A1B07 C7  H7  SING N N 27 
A1B07 C8  H10 SING N N 28 
A1B07 C10 H11 SING N N 29 
A1B07 C10 H12 SING N N 30 
A1B07 C13 H14 SING N N 31 
A1B07 N   H5  SING N N 32 
A1B07 C1  H4  SING N N 33 
A1B07 C1  H3  SING N N 34 
A1B07 C   H2  SING N N 35 
A1B07 C   H   SING N N 36 
A1B07 C   H1  SING N N 37 
A1B07 C14 H15 SING N N 38 
A1B07 C12 H13 SING N N 39 
# 
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 
A1B07 SMILES           ACDLabs              14.52   "COCC(=O)Nc1c(OCc2ncccn2)cc(C)cc1Cl"                                                                                
A1B07 InChI            InChI                1.06    "InChI=1S/C15H16ClN3O3/c1-10-6-11(16)15(19-14(20)9-21-2)12(7-10)22-8-13-17-4-3-5-18-13/h3-7H,8-9H2,1-2H3,(H,19,20)" 
A1B07 InChIKey         InChI                1.06    ATXBWRYERKVHTO-UHFFFAOYSA-N                                                                                         
A1B07 SMILES_CANONICAL CACTVS               3.385   "COCC(=O)Nc1c(Cl)cc(C)cc1OCc2ncccn2"                                                                                
A1B07 SMILES           CACTVS               3.385   "COCC(=O)Nc1c(Cl)cc(C)cc1OCc2ncccn2"                                                                                
A1B07 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)Cl)NC(=O)COC)OCc2ncccn2"                                                                              
A1B07 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c(c(c1)Cl)NC(=O)COC)OCc2ncccn2"                                                                              
# 
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 
A1B07 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{2-chloro-4-methyl-6-[(pyrimidin-2-yl)methoxy]phenyl}-2-methoxyacetamide"       
A1B07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-chloranyl-4-methyl-6-(pyrimidin-2-ylmethoxy)phenyl]-2-methoxy-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B07 "Create component" 2025-03-19 RCSB 
A1B07 "Initial release"  2025-04-02 RCSB 
# 
