data_A1ARL
# 
_chem_comp.id                                    A1ARL 
_chem_comp.name                                  "N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-13 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        259.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARL 
_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        9BRW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ARL C10  C1  C  0 1 Y N N N N N -14.392 -14.600 33.129 1.846  -0.166 0.205  C10  A1ARL 1  
A1ARL C01  C2  C  0 1 Y N N N N N -14.965 -18.119 30.619 -2.963 -0.374 -0.104 C01  A1ARL 2  
A1ARL C02  C3  C  0 1 Y N N N N N -14.376 -16.842 28.834 -1.623 -2.190 -0.549 C02  A1ARL 3  
A1ARL C03  C4  C  0 1 Y N N N N N -14.478 -15.835 30.918 -0.552 -0.217 -0.009 C03  A1ARL 4  
A1ARL C04  C5  C  0 1 Y N N N N N -14.859 -17.068 31.485 -1.810 0.402  0.123  C04  A1ARL 5  
A1ARL C05  C6  C  0 1 Y N N N N N -15.184 -17.571 32.758 -2.247 1.704  0.451  C05  A1ARL 6  
A1ARL C06  C7  C  0 1 N N N N N N -15.575 -20.528 30.897 -5.441 0.074  -0.042 C06  A1ARL 7  
A1ARL C07  C8  C  0 1 Y N N N N N -14.352 -14.421 35.901 4.284  -1.476 0.202  C07  A1ARL 8  
A1ARL C08  C9  C  0 1 Y N N N N N -15.517 -14.104 35.204 3.122  -2.180 0.461  C08  A1ARL 9  
A1ARL C09  C10 C  0 1 Y N N N N N -15.542 -14.193 33.812 1.904  -1.529 0.464  C09  A1ARL 10 
A1ARL C11  C11 C  0 1 Y N N N N N -13.216 -14.916 33.825 3.015  0.539  -0.056 C11  A1ARL 11 
A1ARL C12  C12 C  0 1 Y N N N N N -13.204 -14.825 35.215 4.230  -0.118 -0.056 C12  A1ARL 12 
A1ARL N01  N1  N  0 1 Y N N N N N -14.728 -18.034 29.282 -2.819 -1.656 -0.438 N01  A1ARL 13 
A1ARL N02  N2  N  0 1 Y N N N N N -14.246 -15.736 29.621 -0.513 -1.503 -0.340 N02  A1ARL 14 
A1ARL N03  N3  N  0 1 N N N N N N -14.346 -14.707 31.711 0.613  0.495  0.201  N03  A1ARL 15 
A1ARL N04  N4  N  0 1 Y N N N N N -15.473 -18.839 32.710 -3.549 1.721  0.426  N04  A1ARL 16 
A1ARL N05  N5  N  0 1 Y N N N N N -15.339 -19.186 31.385 -4.031 0.451  0.086  N05  A1ARL 17 
A1ARL CL01 CL1 CL 0 0 N N N N N N -11.799 -15.418 32.946 2.949  2.243  -0.380 CL01 A1ARL 18 
A1ARL H1   H1  H  0 1 N N N N N N -14.179 -16.737 27.777 -1.544 -3.232 -0.821 H1   A1ARL 19 
A1ARL H2   H2  H  0 1 N N N N N N -15.193 -16.979 33.661 -1.608 2.544  0.683  H2   A1ARL 20 
A1ARL H3   H3  H  0 1 N N N N N N -15.864 -21.178 31.736 -5.812 -0.276 0.921  H3   A1ARL 21 
A1ARL H4   H4  H  0 1 N N N N N N -16.384 -20.510 30.151 -6.021 0.940  -0.361 H4   A1ARL 22 
A1ARL H5   H5  H  0 1 N N N N N N -14.656 -20.916 30.432 -5.539 -0.721 -0.781 H5   A1ARL 23 
A1ARL H6   H6  H  0 1 N N N N N N -14.337 -14.354 36.979 5.235  -1.988 0.200  H6   A1ARL 24 
A1ARL H7   H7  H  0 1 N N N N N N -16.400 -13.790 35.741 3.167  -3.240 0.662  H7   A1ARL 25 
A1ARL H8   H8  H  0 1 N N N N N N -16.442 -13.950 33.267 0.997  -2.079 0.667  H8   A1ARL 26 
A1ARL H9   H9  H  0 1 N N N N N N -12.306 -15.067 35.763 5.140  0.428  -0.258 H9   A1ARL 27 
A1ARL H10  H10 H  0 1 N N N N N N -14.198 -13.849 31.219 0.576  1.454  0.346  H10  A1ARL 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 
A1ARL C02  N01 DOUB Y N 1  
A1ARL C02  N02 SING Y N 2  
A1ARL N01  C01 SING Y N 3  
A1ARL N02  C03 DOUB Y N 4  
A1ARL C01  N05 SING Y N 5  
A1ARL C01  C04 DOUB Y N 6  
A1ARL C06  N05 SING N N 7  
A1ARL C03  C04 SING Y N 8  
A1ARL C03  N03 SING N N 9  
A1ARL N05  N04 SING Y N 10 
A1ARL C04  C05 SING Y N 11 
A1ARL N03  C10 SING N N 12 
A1ARL N04  C05 DOUB Y N 13 
A1ARL CL01 C11 SING N N 14 
A1ARL C10  C09 DOUB Y N 15 
A1ARL C10  C11 SING Y N 16 
A1ARL C09  C08 SING Y N 17 
A1ARL C11  C12 DOUB Y N 18 
A1ARL C08  C07 DOUB Y N 19 
A1ARL C12  C07 SING Y N 20 
A1ARL C02  H1  SING N N 21 
A1ARL C05  H2  SING N N 22 
A1ARL C06  H3  SING N N 23 
A1ARL C06  H4  SING N N 24 
A1ARL C06  H5  SING N N 25 
A1ARL C07  H6  SING N N 26 
A1ARL C08  H7  SING N N 27 
A1ARL C09  H8  SING N N 28 
A1ARL C12  H9  SING N N 29 
A1ARL N03  H10 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 
A1ARL SMILES           ACDLabs              12.01 Clc1ccccc1Nc1ncnc2c1cnn2C                                                                           
A1ARL InChI            InChI                1.06  "InChI=1S/C12H10ClN5/c1-18-12-8(6-16-18)11(14-7-15-12)17-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,17)" 
A1ARL InChIKey         InChI                1.06  NCHJVZNFNABCPE-UHFFFAOYSA-N                                                                         
A1ARL SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2c(Nc3ccccc3Cl)ncnc12"                                                                       
A1ARL SMILES           CACTVS               3.385 "Cn1ncc2c(Nc3ccccc3Cl)ncnc12"                                                                       
A1ARL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl"                                                                     
A1ARL SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl"                                                                     
# 
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 
A1ARL "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 
A1ARL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-chlorophenyl)-1-methyl-pyrazolo[3,4-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 
A1ARL "Create component" 2024-05-13 RCSB 
A1ARL "Initial release"  2024-07-31 RCSB 
# 
