data_A1AUY
# 
_chem_comp.id                                    A1AUY 
_chem_comp.name                                  "(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 F2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-12 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        315.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUY 
_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        9C7W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AUY C1  C1  C 0 1 Y N N N N N 1.810  -22.426 39.335 3.072  1.862  -0.008 C1  A1AUY 1  
A1AUY C2  C2  C 0 1 Y N N N N N 0.780  -23.426 39.219 2.629  0.521  -0.006 C2  A1AUY 2  
A1AUY C3  C3  C 0 1 Y N N N N N 0.257  -23.143 41.426 0.433  1.236  -0.008 C3  A1AUY 3  
A1AUY C11 C4  C 0 1 N N N N N N -2.820 -23.458 43.208 -2.737 0.042  -1.250 C11 A1AUY 4  
A1AUY C12 C5  C 0 1 Y N N N N N 0.534  -24.145 37.948 3.616  -0.586 -0.003 C12 A1AUY 5  
A1AUY C13 C6  C 0 1 Y N N N N N -0.511 -25.821 36.821 4.036  -2.849 0.002  C13 A1AUY 6  
A1AUY C14 C7  C 0 1 Y N N N N N 0.088  -25.434 35.645 5.398  -2.583 0.003  C14 A1AUY 7  
A1AUY C15 C8  C 0 1 Y N N N N N 0.920  -24.344 35.718 5.816  -1.260 0.006  C15 A1AUY 8  
A1AUY F1  F1  F 0 1 N N N N N N -4.657 -26.399 44.487 -5.340 -2.321 -0.005 F1  A1AUY 9  
A1AUY C9  C9  C 0 1 N N N N N N -3.653 -25.464 44.437 -4.515 -1.191 -0.000 C9  A1AUY 10 
A1AUY F   F2  F 0 1 N N N N N N -3.688 -24.866 45.676 -5.305 -0.036 0.014  F   A1AUY 11 
A1AUY C8  C10 C 0 1 N N N N N N -2.341 -26.165 44.261 -3.625 -1.215 1.244  C8  A1AUY 12 
A1AUY C7  C11 C 0 1 N N N N N N -1.199 -25.166 44.070 -2.722 0.021  1.249  C7  A1AUY 13 
A1AUY C10 C12 C 0 1 N N N N N N -3.977 -24.445 43.387 -3.639 -1.194 -1.255 C10 A1AUY 14 
A1AUY C6  C13 C 0 1 N N N N N N -1.509 -24.202 42.924 -1.846 0.018  -0.005 C6  A1AUY 15 
A1AUY C4  C14 C 0 1 Y N N N N N -0.373 -23.274 42.632 -0.958 1.235  -0.000 C4  A1AUY 16 
A1AUY N2  N1  N 0 1 Y N N N N N 1.179  -22.135 41.555 0.830  2.551  0.000  N2  A1AUY 17 
A1AUY N1  N2  N 0 1 Y N N N N N 1.197  -21.630 42.827 -0.325 3.341  0.014  N1  A1AUY 18 
A1AUY C5  C15 C 0 1 Y N N N N N 0.252  -22.315 43.455 -1.379 2.555  0.013  C5  A1AUY 19 
A1AUY C   C16 C 0 1 Y N N N N N 1.976  -21.766 40.499 2.160  2.861  -0.005 C   A1AUY 20 
A1AUY N   N3  N 0 1 Y N N N N N 0.046  -23.788 40.262 1.336  0.251  -0.006 N   A1AUY 21 
A1AUY N4  N4  N 0 1 Y N N N N N 1.160  -23.678 36.854 4.910  -0.298 0.003  N4  A1AUY 22 
A1AUY N3  N5  N 0 1 Y N N N N N -0.314 -25.195 37.986 3.183  -1.839 -0.001 N3  A1AUY 23 
A1AUY H1  H1  H 0 1 N N N N N N 2.448  -22.205 38.492 4.128  2.087  -0.007 H1  A1AUY 24 
A1AUY H11 H2  H 0 1 N N N N N N -3.045 -22.788 42.365 -2.113 0.040  -2.143 H11 A1AUY 25 
A1AUY H10 H3  H 0 1 N N N N N N -2.706 -22.865 44.127 -3.353 0.942  -1.238 H10 A1AUY 26 
A1AUY H12 H4  H 0 1 N N N N N N -1.174 -26.673 36.803 3.678  -3.867 -0.001 H12 A1AUY 27 
A1AUY H13 H5  H 0 1 N N N N N N -0.086 -25.958 34.717 6.117  -3.389 0.002  H13 A1AUY 28 
A1AUY H14 H6  H 0 1 N N N N N N 1.405  -24.007 34.814 6.869  -1.020 0.007  H14 A1AUY 29 
A1AUY H6  H7  H 0 1 N N N N N N -2.399 -26.817 43.377 -4.249 -1.213 2.137  H6  A1AUY 30 
A1AUY H7  H8  H 0 1 N N N N N N -2.138 -26.775 45.154 -3.009 -2.114 1.232  H7  A1AUY 31 
A1AUY H4  H9  H 0 1 N N N N N N -0.274 -25.715 43.840 -3.338 0.920  1.260  H4  A1AUY 32 
A1AUY H5  H10 H 0 1 N N N N N N -1.063 -24.591 44.998 -2.088 0.004  2.135  H5  A1AUY 33 
A1AUY H8  H11 H 0 1 N N N N N N -4.163 -24.958 42.432 -4.273 -1.176 -2.141 H8  A1AUY 34 
A1AUY H9  H12 H 0 1 N N N N N N -4.879 -23.892 43.688 -3.023 -2.093 -1.266 H9  A1AUY 35 
A1AUY H3  H13 H 0 1 N N N N N N -1.675 -24.813 42.025 -1.231 -0.881 -0.017 H3  A1AUY 36 
A1AUY H2  H14 H 0 1 N N N N N N -0.012 -22.155 44.490 -2.407 2.885  0.022  H2  A1AUY 37 
A1AUY H   H15 H 0 1 N N N N N N 2.708  -20.978 40.597 2.481  3.893  -0.006 H   A1AUY 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 
A1AUY C   C1  DOUB Y N 1  
A1AUY C1  C2  SING Y N 2  
A1AUY C2  N   DOUB Y N 3  
A1AUY N   C3  SING Y N 4  
A1AUY C3  C4  DOUB Y N 5  
A1AUY C4  C5  SING Y N 6  
A1AUY C5  N1  DOUB Y N 7  
A1AUY N1  N2  SING Y N 8  
A1AUY C   N2  SING Y N 9  
A1AUY N2  C3  SING Y N 10 
A1AUY C4  C6  SING N N 11 
A1AUY C6  C7  SING N N 12 
A1AUY C7  C8  SING N N 13 
A1AUY C8  C9  SING N N 14 
A1AUY F   C9  SING N N 15 
A1AUY C9  F1  SING N N 16 
A1AUY C10 C9  SING N N 17 
A1AUY C11 C10 SING N N 18 
A1AUY C6  C11 SING N N 19 
A1AUY C12 C2  SING N N 20 
A1AUY C12 N3  DOUB Y N 21 
A1AUY N3  C13 SING Y N 22 
A1AUY C13 C14 DOUB Y N 23 
A1AUY C14 C15 SING Y N 24 
A1AUY C15 N4  DOUB Y N 25 
A1AUY N4  C12 SING Y N 26 
A1AUY C1  H1  SING N N 27 
A1AUY C11 H11 SING N N 28 
A1AUY C11 H10 SING N N 29 
A1AUY C13 H12 SING N N 30 
A1AUY C14 H13 SING N N 31 
A1AUY C15 H14 SING N N 32 
A1AUY C8  H6  SING N N 33 
A1AUY C8  H7  SING N N 34 
A1AUY C7  H4  SING N N 35 
A1AUY C7  H5  SING N N 36 
A1AUY C10 H8  SING N N 37 
A1AUY C10 H9  SING N N 38 
A1AUY C6  H3  SING N N 39 
A1AUY C5  H2  SING N N 40 
A1AUY C   H   SING N N 41 
# 
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 
A1AUY SMILES           ACDLabs              12.01 "FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1"                                                                             
A1AUY InChI            InChI                1.06  "InChI=1S/C16H15F2N5/c17-16(18)5-2-11(3-6-16)12-10-21-23-9-4-13(22-15(12)23)14-19-7-1-8-20-14/h1,4,7-11H,2-3,5-6H2" 
A1AUY InChIKey         InChI                1.06  JUZDGDKKUQHOGA-UHFFFAOYSA-N                                                                                         
A1AUY SMILES_CANONICAL CACTVS               3.385 "FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4"                                                                             
A1AUY SMILES           CACTVS               3.385 "FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4"                                                                             
A1AUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)c2ccn3c(n2)c(cn3)C4CCC(CC4)(F)F"                                                                         
A1AUY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1)c2ccn3c(n2)c(cn3)C4CCC(CC4)(F)F"                                                                         
# 
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 
A1AUY "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine" 
A1AUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[4,4-bis(fluoranyl)cyclohexyl]-5-pyrimidin-2-yl-pyrazolo[1,5-a]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUY "Create component" 2024-06-12 RCSB 
A1AUY "Modify PCM"       2024-09-27 PDBE 
A1AUY "Initial release"  2024-10-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AUY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
