data_A1ACA
# 
_chem_comp.id                                    A1ACA 
_chem_comp.name                                  "5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Br Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        339.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ACA 
_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        7GV6 
_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 
A1ACA C4  C1  C  0 1 Y N N N N N 25.519 -10.161 16.502 1.010  0.479  -0.184 C4  A1ACA 1  
A1ACA C5  C2  C  0 1 Y N N N N N 24.931 -8.891  16.540 1.321  -0.682 -0.880 C5  A1ACA 2  
A1ACA C6  C3  C  0 1 Y N N N N N 23.907 -8.606  17.437 2.633  -1.085 -1.012 C6  A1ACA 3  
A1ACA C7  C4  C  0 1 Y N N N N N 23.461 -9.619  18.281 3.658  -0.330 -0.446 C7  A1ACA 4  
A1ACA C8  C5  C  0 1 N N N N N N 22.283 -10.799 19.844 5.692  0.441  0.223  C8  A1ACA 5  
A1ACA C10 C6  C  0 1 Y N N N N N 23.997 -10.902 18.218 3.339  0.830  0.249  C10 A1ACA 6  
A1ACA C1  C7  C  0 1 Y N N N N N 27.312 -10.266 11.940 -3.644 -0.644 0.119  C1  A1ACA 7  
A1ACA C2  C8  C  0 1 Y N N N N N 27.454 -10.592 13.277 -2.673 0.336  0.036  C2  A1ACA 8  
A1ACA C3  C9  C  0 1 Y N N N N N 26.422 -10.247 14.174 -1.333 -0.058 0.025  C3  A1ACA 9  
A1ACA C9  C10 C  0 1 N N N N N N 23.274 -11.758 19.217 4.648  1.411  0.732  C9  A1ACA 10 
A1ACA O   O1  O  0 1 N N N N N N 21.452 -11.059 20.712 6.891  0.523  0.386  O   A1ACA 11 
A1ACA N2  N1  N  0 1 N N N N N N 22.459 -9.584  19.258 5.042  -0.529 -0.442 N2  A1ACA 12 
A1ACA C11 C11 C  0 1 Y N N N N N 25.024 -11.180 17.322 2.031  1.235  0.382  C11 A1ACA 13 
A1ACA N1  N2  N  0 1 N N N N N N 26.422 -10.566 15.496 -0.322 0.888  -0.057 N1  A1ACA 14 
A1ACA N3  N3  N  0 1 Y N N N N N 25.329 -9.633  13.686 -1.042 -1.353 0.095  N3  A1ACA 15 
A1ACA C   C12 C  0 1 Y N N N N N 25.315 -9.383  12.389 -2.001 -2.255 0.174  C   A1ACA 16 
A1ACA CL  CL1 CL 0 0 N N N N N N 23.870 -8.611  11.809 -1.574 -3.936 0.263  CL  A1ACA 17 
A1ACA BR  BR1 BR 0 0 N N N N N N 29.001 -11.503 13.847 -3.148 2.164  -0.062 BR  A1ACA 18 
A1ACA N   N4  N  0 1 Y N N N N N 26.225 -9.644  11.468 -3.275 -1.916 0.191  N   A1ACA 19 
A1ACA H1  H1  H  0 1 N N N N N N 25.277 -8.123  15.864 0.530  -1.272 -1.321 H1  A1ACA 20 
A1ACA H2  H2  H  0 1 N N N N N N 23.468 -7.620  17.478 2.866  -1.989 -1.555 H2  A1ACA 21 
A1ACA H3  H3  H  0 1 N N N N N N 28.106 -10.522 11.254 -4.690 -0.377 0.130  H3  A1ACA 22 
A1ACA H4  H4  H  0 1 N N N N N N 22.756 -12.591 18.720 4.667  1.455  1.821  H4  A1ACA 23 
A1ACA H5  H5  H  0 1 N N N N N N 23.969 -12.156 19.971 4.806  2.401  0.306  H5  A1ACA 24 
A1ACA H6  H6  H  0 1 N N N N N N 21.936 -8.765  19.496 5.482  -1.280 -0.870 H6  A1ACA 25 
A1ACA H7  H7  H  0 1 N N N N N N 25.436 -12.176 17.260 1.797  2.139  0.925  H7  A1ACA 26 
A1ACA H8  H8  H  0 1 N N N N N N 27.162 -11.169 15.796 -0.538 1.833  -0.026 H8  A1ACA 27 
# 
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 
A1ACA N   C1  DOUB Y N 1  
A1ACA N   C   SING Y N 2  
A1ACA CL  C   SING N N 3  
A1ACA C1  C2  SING Y N 4  
A1ACA C   N3  DOUB Y N 5  
A1ACA C2  BR  SING N N 6  
A1ACA C2  C3  DOUB Y N 7  
A1ACA N3  C3  SING Y N 8  
A1ACA C3  N1  SING N N 9  
A1ACA N1  C4  SING N N 10 
A1ACA C4  C5  DOUB Y N 11 
A1ACA C4  C11 SING Y N 12 
A1ACA C5  C6  SING Y N 13 
A1ACA C11 C10 DOUB Y N 14 
A1ACA C6  C7  DOUB Y N 15 
A1ACA C10 C7  SING Y N 16 
A1ACA C10 C9  SING N N 17 
A1ACA C7  N2  SING N N 18 
A1ACA C9  C8  SING N N 19 
A1ACA N2  C8  SING N N 20 
A1ACA C8  O   DOUB N N 21 
A1ACA C5  H1  SING N N 22 
A1ACA C6  H2  SING N N 23 
A1ACA C1  H3  SING N N 24 
A1ACA C9  H4  SING N N 25 
A1ACA C9  H5  SING N N 26 
A1ACA N2  H6  SING N N 27 
A1ACA C11 H7  SING N N 28 
A1ACA N1  H8  SING N N 29 
# 
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 
A1ACA SMILES           ACDLabs              12.01 "Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1"                                                                               
A1ACA InChI            InChI                1.06  "InChI=1S/C12H8BrClN4O/c13-8-5-15-12(14)18-11(8)16-7-1-2-9-6(3-7)4-10(19)17-9/h1-3,5H,4H2,(H,17,19)(H,15,16,18)" 
A1ACA InChIKey         InChI                1.06  SJAZGXTVTZRNRI-UHFFFAOYSA-N                                                                                      
A1ACA SMILES_CANONICAL CACTVS               3.385 "Clc1ncc(Br)c(Nc2ccc3NC(=O)Cc3c2)n1"                                                                             
A1ACA SMILES           CACTVS               3.385 "Clc1ncc(Br)c(Nc2ccc3NC(=O)Cc3c2)n1"                                                                             
A1ACA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3c(cnc(n3)Cl)Br)CC(=O)N2"                                                                           
A1ACA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3c(cnc(n3)Cl)Br)CC(=O)N2"                                                                           
# 
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 
A1ACA "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one"    
A1ACA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(5-bromanyl-2-chloranyl-pyrimidin-4-yl)amino]-1,3-dihydroindol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ACA "Create component" 2024-01-09 RCSB 
A1ACA "Initial release"  2024-12-04 RCSB 
# 
