data_A1ACC
# 
_chem_comp.id                                    A1ACC 
_chem_comp.name                                  "(8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Cl N6 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                        324.725 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ACC 
_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        7GXP 
_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 
A1ACC N3  N1  N  0 1 N N N N N N 26.576 -10.030 15.601 0.003  -1.764 -1.276 N3  A1ACC 1  
A1ACC C14 C1  C  0 1 Y N N N N N 25.594 -8.707  12.259 3.103  -1.227 0.593  C14 A1ACC 2  
A1ACC N4  N2  N  0 1 N N N N N N 22.468 -9.257  19.252 -5.047 0.009  0.235  N4  A1ACC 3  
A1ACC C13 C2  C  0 1 Y N N N N N 25.393 -9.062  13.612 2.013  -1.881 0.022  C13 A1ACC 4  
A1ACC C12 C3  C  0 1 Y N N N N N 25.029 -8.456  16.655 -2.386 -1.870 -1.624 C12 A1ACC 5  
A1ACC C11 C4  C  0 1 Y N N N N N 23.979 -8.193  17.549 -3.664 -1.469 -1.296 C11 A1ACC 6  
A1ACC C10 C5  C  0 1 Y N N N N N 23.509 -9.267  18.322 -3.868 -0.544 -0.273 C10 A1ACC 7  
A1ACC C9  C6  C  0 1 N N N N N N 22.286 -10.550 19.776 -4.812 0.876  1.234  C9  A1ACC 8  
A1ACC C8  C7  C  0 1 N N N N N N 23.337 -11.495 19.158 -3.313 0.923  1.440  C8  A1ACC 9  
A1ACC N2  N3  N  0 1 Y N N N N N 28.739 -10.642 13.925 0.537  1.195  -1.479 N2  A1ACC 10 
A1ACC C7  C8  C  0 1 Y N N N N N 24.049 -10.592 18.212 -2.768 -0.035 0.406  C7  A1ACC 11 
A1ACC C6  C9  C  0 1 Y N N N N N 25.072 -10.875 17.321 -1.492 -0.432 0.081  C6  A1ACC 12 
A1ACC N1  N4  N  0 1 Y N N N N N 27.588 -10.030 13.497 1.277  0.203  -0.828 N1  A1ACC 13 
A1ACC C5  C10 C  0 1 Y N N N N N 25.551 -9.784  16.549 -1.293 -1.355 -0.940 C5  A1ACC 14 
A1ACC C4  C11 C  0 1 Y N N N N N 26.454 -9.739  14.270 1.091  -1.148 -0.698 C4  A1ACC 15 
A1ACC C3  C12 C  0 1 Y N N N N N 29.576 -10.572 12.852 1.128  2.351  -1.329 C3  A1ACC 16 
A1ACC C2  C13 C  0 1 Y N N N N N 27.671 -9.587  12.143 2.370  0.793  -0.257 C2  A1ACC 17 
A1ACC C1  C14 C  0 1 Y N N N N N 28.944 -9.911  11.740 2.295  2.165  -0.564 C1  A1ACC 18 
A1ACC CL  CL1 CL 0 0 N N N N N N 24.331 -7.921  11.454 4.275  -2.130 1.502  CL  A1ACC 19 
A1ACC N5  N5  N  0 1 Y N N N N N 26.660 -8.920  11.513 3.251  0.075  0.441  N5  A1ACC 20 
A1ACC C   C15 C  0 1 N N N N N N 29.506 -9.519  10.528 3.228  3.179  -0.173 C   A1ACC 21 
A1ACC N   N6  N  0 1 N N N N N N 29.958 -9.177  9.542  3.968  3.983  0.137  N   A1ACC 22 
A1ACC O   O1  O  0 1 N N N N N N 21.408 -10.789 20.563 -5.644 1.504  1.853  O   A1ACC 23 
A1ACC H1  H1  H  0 1 N N N N N N 27.431 -10.437 15.922 0.135  -2.484 -1.912 H1  A1ACC 24 
A1ACC H2  H2  H  0 1 N N N N N N 21.932 -8.452  19.507 -5.932 -0.206 -0.098 H2  A1ACC 25 
A1ACC H3  H3  H  0 1 N N N N N N 24.471 -8.828  14.124 1.892  -2.948 0.140  H3  A1ACC 26 
A1ACC H4  H4  H  0 1 N N N N N N 25.440 -7.661  16.051 -2.235 -2.587 -2.417 H4  A1ACC 27 
A1ACC H5  H5  H  0 1 N N N N N N 23.551 -7.206  17.639 -4.510 -1.872 -1.833 H5  A1ACC 28 
A1ACC H6  H6  H  0 1 N N N N N N 22.859 -12.332 18.628 -2.934 1.929  1.258  H6  A1ACC 29 
A1ACC H7  H7  H  0 1 N N N N N N 24.020 -11.889 19.925 -3.056 0.596  2.448  H7  A1ACC 30 
A1ACC H8  H8  H  0 1 N N N N N N 25.482 -11.869 17.220 -0.646 -0.027 0.617  H8  A1ACC 31 
A1ACC H9  H9  H  0 1 N N N N N N 30.583 -10.962 12.838 0.779  3.292  -1.726 H9  A1ACC 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 
A1ACC N   C   TRIP N N 1  
A1ACC C   C1  SING N N 2  
A1ACC CL  C14 SING N N 3  
A1ACC N5  C2  SING Y N 4  
A1ACC N5  C14 DOUB Y N 5  
A1ACC C1  C2  DOUB Y N 6  
A1ACC C1  C3  SING Y N 7  
A1ACC C2  N1  SING Y N 8  
A1ACC C14 C13 SING Y N 9  
A1ACC C3  N2  DOUB Y N 10 
A1ACC N1  N2  SING Y N 11 
A1ACC N1  C4  SING Y N 12 
A1ACC C13 C4  DOUB Y N 13 
A1ACC C4  N3  SING N N 14 
A1ACC N3  C5  SING N N 15 
A1ACC C5  C12 DOUB Y N 16 
A1ACC C5  C6  SING Y N 17 
A1ACC C12 C11 SING Y N 18 
A1ACC C6  C7  DOUB Y N 19 
A1ACC C11 C10 DOUB Y N 20 
A1ACC C7  C10 SING Y N 21 
A1ACC C7  C8  SING N N 22 
A1ACC C10 N4  SING N N 23 
A1ACC C8  C9  SING N N 24 
A1ACC N4  C9  SING N N 25 
A1ACC C9  O   DOUB N N 26 
A1ACC N3  H1  SING N N 27 
A1ACC N4  H2  SING N N 28 
A1ACC C13 H3  SING N N 29 
A1ACC C12 H4  SING N N 30 
A1ACC C11 H5  SING N N 31 
A1ACC C8  H6  SING N N 32 
A1ACC C8  H7  SING N N 33 
A1ACC C6  H8  SING N N 34 
A1ACC C3  H9  SING N N 35 
# 
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 
A1ACC SMILES           ACDLabs              12.01 "O=C1Cc2cc(ccc2N1)Nc1cc(Cl)nc2c(cnn12)C#N"                                                                                
A1ACC InChI            InChI                1.06  "InChI=1S/C15H9ClN6O/c16-12-5-13(22-15(21-12)9(6-17)7-18-22)19-10-1-2-11-8(3-10)4-14(23)20-11/h1-3,5,7,19H,4H2,(H,20,23)" 
A1ACC InChIKey         InChI                1.06  BOYDRCLOWAYCQF-UHFFFAOYSA-N                                                                                               
A1ACC SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)c4n1"                                                                                
A1ACC SMILES           CACTVS               3.385 "Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)c4n1"                                                                                
A1ACC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)CC(=O)N2"                                                                                
A1ACC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)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 
A1ACC "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile"     
A1ACC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-chloranyl-7-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-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 
A1ACC "Create component" 2024-01-09 RCSB 
A1ACC "Initial release"  2024-12-11 RCSB 
# 
