data_A1AB9
# 
_chem_comp.id                                    A1AB9 
_chem_comp.name                                  "4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 Cl N5 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                    2024-12-06 
_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                        285.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AB9 
_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        7GWV 
_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 
A1AB9 N1  N1  N  0 1 N N N N N N 26.212 -10.211 15.547 0.518  -1.269 0.015  N1  A1AB9 1  
A1AB9 C4  C1  C  0 1 Y N N N N N 25.436 -9.826  16.626 -0.868 -1.096 -0.074 C4  A1AB9 2  
A1AB9 C5  C2  C  0 1 Y N N N N N 24.864 -8.552  16.690 -1.664 -2.100 -0.612 C5  A1AB9 3  
A1AB9 C6  C3  C  0 1 Y N N N N N 23.839 -8.278  17.581 -3.030 -1.932 -0.701 C6  A1AB9 4  
A1AB9 C8  C4  C  0 1 N N N N N N 22.130 -10.524 19.856 -5.120 0.874  0.284  C8  A1AB9 5  
A1AB9 C10 C5  C  0 1 Y N N N N N 23.916 -10.587 18.318 -2.819 0.242  0.289  C10 A1AB9 6  
A1AB9 C2  C6  C  0 1 N N N N N N 28.308 -10.606 13.628 3.320  -1.578 0.444  C2  A1AB9 7  
A1AB9 C3  C7  C  0 1 Y N N N N N 26.039 -9.803  14.266 1.360  -0.187 -0.141 C3  A1AB9 8  
A1AB9 C9  C8  C  0 1 N N N N N N 23.121 -11.476 19.223 -3.746 1.373  0.676  C9  A1AB9 9  
A1AB9 C11 C9  C  0 1 Y N N N N N 24.933 -10.858 17.413 -1.457 0.079  0.380  C11 A1AB9 10 
A1AB9 C12 C10 C  0 1 Y N N N N N 24.680 -8.971  12.632 1.677  2.037  -0.646 C12 A1AB9 11 
A1AB9 O   O1  O  0 1 N N N N N N 21.277 -10.799 20.685 -6.168 1.469  0.418  O   A1AB9 12 
A1AB9 N2  N2  N  0 1 N N N N N N 22.350 -9.291  19.333 -4.962 -0.355 -0.237 N2  A1AB9 13 
A1AB9 C7  C11 C  0 1 Y N N N N N 23.387 -9.303  18.400 -3.623 -0.754 -0.253 C7  A1AB9 14 
A1AB9 C1  C12 C  0 1 Y N N N N N 27.064 -9.966  13.306 2.749  -0.321 0.066  C1  A1AB9 15 
A1AB9 N   N3  N  0 1 N N N N N N 29.319 -11.092 13.836 3.773  -2.576 0.743  N   A1AB9 16 
A1AB9 N3  N4  N  0 1 Y N N N N N 24.829 -9.309  13.916 0.878  1.001  -0.495 N3  A1AB9 17 
A1AB9 N4  N5  N  0 1 Y N N N N N 25.579 -9.052  11.654 2.980  1.955  -0.457 N4  A1AB9 18 
A1AB9 C   C13 C  0 1 Y N N N N N 26.745 -9.554  12.017 3.551  0.813  -0.108 C   A1AB9 19 
A1AB9 CL  CL1 CL 0 0 N N N N N N 27.930 -9.705  10.792 5.268  0.724  0.137  CL  A1AB9 20 
A1AB9 H1  H1  H  0 1 N N N N N N 26.965 -10.844 15.728 0.886  -2.149 0.191  H1  A1AB9 21 
A1AB9 H2  H2  H  0 1 N N N N N N 25.226 -7.772  16.037 -1.211 -3.015 -0.962 H2  A1AB9 22 
A1AB9 H3  H3  H  0 1 N N N N N N 23.403 -7.292  17.637 -3.642 -2.717 -1.121 H3  A1AB9 23 
A1AB9 H4  H4  H  0 1 N N N N N N 22.604 -12.261 18.651 -3.496 2.277  0.122  H4  A1AB9 24 
A1AB9 H5  H5  H  0 1 N N N N N N 23.764 -11.940 19.985 -3.698 1.555  1.749  H5  A1AB9 25 
A1AB9 H6  H6  H  0 1 N N N N N N 25.330 -11.858 17.321 -0.845 0.862  0.804  H6  A1AB9 26 
A1AB9 H7  H7  H  0 1 N N N N N N 23.711 -8.584  12.353 1.251  2.987  -0.935 H7  A1AB9 27 
A1AB9 H8  H8  H  0 1 N N N N N N 21.832 -8.474  19.586 -5.693 -0.900 -0.568 H8  A1AB9 28 
# 
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 
A1AB9 CL  C   SING N N 1  
A1AB9 N4  C   DOUB Y N 2  
A1AB9 N4  C12 SING Y N 3  
A1AB9 C   C1  SING Y N 4  
A1AB9 C12 N3  DOUB Y N 5  
A1AB9 C1  C2  SING N N 6  
A1AB9 C1  C3  DOUB Y N 7  
A1AB9 C2  N   TRIP N N 8  
A1AB9 N3  C3  SING Y N 9  
A1AB9 C3  N1  SING N N 10 
A1AB9 N1  C4  SING N N 11 
A1AB9 C4  C5  DOUB Y N 12 
A1AB9 C4  C11 SING Y N 13 
A1AB9 C5  C6  SING Y N 14 
A1AB9 C11 C10 DOUB Y N 15 
A1AB9 C6  C7  DOUB Y N 16 
A1AB9 C10 C7  SING Y N 17 
A1AB9 C10 C9  SING N N 18 
A1AB9 C7  N2  SING N N 19 
A1AB9 C9  C8  SING N N 20 
A1AB9 N2  C8  SING N N 21 
A1AB9 C8  O   DOUB N N 22 
A1AB9 N1  H1  SING N N 23 
A1AB9 C5  H2  SING N N 24 
A1AB9 C6  H3  SING N N 25 
A1AB9 C9  H4  SING N N 26 
A1AB9 C9  H5  SING N N 27 
A1AB9 C11 H6  SING N N 28 
A1AB9 C12 H7  SING N N 29 
A1AB9 N2  H8  SING N N 30 
# 
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 
A1AB9 SMILES           ACDLabs              12.01 "N#Cc1c(Cl)ncnc1Nc1cc2CC(=O)Nc2cc1"                                                                                 
A1AB9 InChI            InChI                1.06  "InChI=1S/C13H8ClN5O/c14-12-9(5-15)13(17-6-16-12)18-8-1-2-10-7(3-8)4-11(20)19-10/h1-3,6H,4H2,(H,19,20)(H,16,17,18)" 
A1AB9 InChIKey         InChI                1.06  NYUGSENNHNQLPG-UHFFFAOYSA-N                                                                                         
A1AB9 SMILES_CANONICAL CACTVS               3.385 "Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N"                                                                                 
A1AB9 SMILES           CACTVS               3.385 "Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N"                                                                                 
A1AB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)CC(=O)N2"                                                                             
A1AB9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)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 
A1AB9 "SYSTEMATIC NAME" ACDLabs              12.01 "4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile"          
A1AB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-chloranyl-6-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidine-5-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AB9 "Create component" 2024-01-09 RCSB 
A1AB9 "Initial release"  2024-12-11 RCSB 
# 
