data_YQC
# 
_chem_comp.id                                    YQC 
_chem_comp.name                                  "(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 Cl N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        459.931 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQC 
_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        7FUE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
YQC C10  C1  C  0 1 N N N N N N 14.166 14.736 19.300 4.406  -0.560 -0.455 C10  YQC 1  
YQC C15  C2  C  0 1 Y N N N N N 9.448  11.394 21.414 -4.623 0.074  -0.221 C15  YQC 2  
YQC C16  C3  C  0 1 Y N N N N N 9.211  11.636 22.769 -5.878 0.082  0.383  C16  YQC 3  
YQC C17  C4  C  0 1 Y N N N N N 7.973  12.130 23.154 -6.295 -1.020 1.127  C17  YQC 4  
YQC C18  C5  C  0 1 Y N N N N N 7.001  12.389 22.207 -5.462 -2.112 1.263  C18  YQC 5  
YQC C19  C6  C  0 1 Y N N N N N 7.259  12.145 20.867 -4.216 -2.115 0.661  C19  YQC 6  
YQC C21  C7  C  0 1 Y N N N N N 10.263 11.368 23.768 -6.769 1.259  0.234  C21  YQC 7  
YQC C22  C8  C  0 1 Y N N N N N 10.135 10.945 25.111 -8.057 1.399  0.788  C22  YQC 8  
YQC C23  C9  C  0 1 Y N N N N N 11.409 10.831 25.581 -8.535 2.609  0.424  C23  YQC 9  
YQC C26  C10 C  0 1 N N N N N N 13.693 11.217 24.563 -7.706 4.550  -0.932 C26  YQC 10 
YQC C27  C11 C  0 1 N N N N N N 14.308 17.069 18.261 6.196  1.084  0.034  C27  YQC 11 
YQC C28  C12 C  0 1 Y N N N N N 15.124 16.781 17.017 7.631  1.242  0.466  C28  YQC 12 
YQC C1   C13 C  0 1 Y N N N N N 8.482  11.645 20.432 -3.800 -1.025 -0.084 C1   YQC 13 
YQC C12  C14 C  0 1 Y N N N N N 12.303 13.272 19.114 2.093  -0.633 0.078  C12  YQC 14 
YQC C14  C15 C  0 1 N N N N N N 14.598 16.162 19.465 5.841  -0.403 -0.023 C14  YQC 15 
YQC C2   C16 C  0 1 N N N N N N 8.763  11.383 18.954 -2.442 -1.034 -0.737 C2   YQC 16 
YQC C29  C17 C  0 1 Y N N N N N 15.974 15.681 16.946 8.639  1.274  -0.479 C29  YQC 17 
YQC C30  C18 C  0 1 Y N N N N N 16.699 15.417 15.793 9.955  1.418  -0.083 C30  YQC 18 
YQC C31  C19 C  0 1 Y N N N N N 16.590 16.252 14.700 10.264 1.531  1.260  C31  YQC 19 
YQC C32  C20 C  0 1 Y N N N N N 15.746 17.342 14.754 9.256  1.500  2.206  C32  YQC 20 
YQC C33  C21 C  0 1 Y N N N N N 15.015 17.602 15.902 7.940  1.360  1.809  C33  YQC 21 
YQC C4   C22 C  0 1 Y N N N N N 11.217 11.534 18.911 -0.065 -0.799 -0.084 C4   YQC 22 
YQC C7   C23 C  0 1 N N N N N N 14.557 12.323 19.050 2.766  -0.929 -2.152 C7   YQC 23 
YQC C9   C24 C  0 1 N N N N N N 15.017 13.669 19.199 4.113  -0.777 -1.757 C9   YQC 24 
YQC N11  N1  N  0 1 N N N N N N 12.815 14.533 19.256 3.405  -0.490 0.467  N11  YQC 25 
YQC N13  N2  N  0 1 Y N N N N N 11.057 12.885 19.048 0.961  -0.608 0.751  N13  YQC 26 
YQC N24  N3  N  0 1 Y N N N N N 12.234 11.179 24.562 -7.595 3.219  -0.330 N24  YQC 27 
YQC N25  N4  N  0 1 Y N N N N N 11.557 11.519 23.438 -6.494 2.359  -0.434 N25  YQC 28 
YQC N3   N5  N  0 1 N N N N N N 10.075 10.769 18.810 -1.409 -0.829 0.282  N3   YQC 29 
YQC N5   N6  N  0 1 Y N N N N N 12.451 11.059 18.883 0.393  -0.941 -1.307 N5   YQC 30 
YQC N6   N7  N  0 1 Y N N N N N 13.161 12.229 19.015 1.790  -0.846 -1.231 N6   YQC 31 
YQC O8   O1  O  0 1 N N N N N N 15.251 11.317 18.955 2.490  -1.125 -3.322 O8   YQC 32 
YQC CL20 CL1 CL 0 0 N N N N N N 6.008  12.482 19.719 -3.173 -3.492 0.837  CL20 YQC 33 
YQC H41  H1  H  0 1 N N N N N N 10.408 11.000 21.114 -4.296 0.926  -0.799 H41  YQC 34 
YQC H42  H2  H  0 1 N N N N N N 7.768  12.313 24.199 -7.267 -1.019 1.597  H42  YQC 35 
YQC H43  H3  H  0 1 N N N N N N 6.041  12.781 22.510 -5.784 -2.967 1.840  H43  YQC 36 
YQC H44  H4  H  0 1 N N N N N N 9.220  10.753 25.651 -8.571 0.669  1.395  H44  YQC 37 
YQC H45  H5  H  0 1 N N N N N N 11.705 10.523 26.573 -9.499 3.017  0.689  H45  YQC 38 
YQC H48  H6  H  0 1 N N N N N N 14.053 11.541 23.575 -7.324 5.296  -0.235 H48  YQC 39 
YQC H47  H7  H  0 1 N N N N N N 14.041 11.925 25.330 -7.124 4.582  -1.853 H47  YQC 40 
YQC H46  H8  H  0 1 N N N N N N 14.086 10.214 24.785 -8.751 4.762  -1.154 H46  YQC 41 
YQC H50  H9  H  0 1 N N N N N N 13.245 16.959 18.002 5.544  1.587  0.748  H50  YQC 42 
YQC H49  H10 H  0 1 N N N N N N 14.506 18.108 18.564 6.064  1.527  -0.953 H49  YQC 43 
YQC H40  H11 H  0 1 N N N N N N 14.076 16.578 20.340 5.974  -0.846 0.965  H40  YQC 44 
YQC H39  H12 H  0 1 N N N N N N 15.683 16.171 19.646 6.493  -0.905 -0.737 H39  YQC 45 
YQC H35  H13 H  0 1 N N N N N N 7.996  10.707 18.549 -2.281 -1.993 -1.229 H35  YQC 46 
YQC H34  H14 H  0 1 N N N N N N 8.741  12.335 18.402 -2.388 -0.233 -1.475 H34  YQC 47 
YQC H51  H15 H  0 1 N N N N N N 16.070 15.025 17.799 8.398  1.186  -1.528 H51  YQC 48 
YQC H52  H16 H  0 1 N N N N N N 17.350 14.556 15.751 10.743 1.442  -0.822 H52  YQC 49 
YQC H53  H17 H  0 1 N N N N N N 17.163 16.053 13.806 11.292 1.643  1.570  H53  YQC 50 
YQC H54  H18 H  0 1 N N N N N N 15.655 17.995 13.899 9.497  1.587  3.255  H54  YQC 51 
YQC H55  H19 H  0 1 N N N N N N 14.352 18.454 15.930 7.152  1.339  2.547  H55  YQC 52 
YQC H37  H20 H  0 1 N N N N N N 16.081 13.851 19.233 4.904  -0.833 -2.491 H37  YQC 53 
YQC H38  H21 H  0 1 N N N N N N 12.195 15.314 19.328 3.618  -0.338 1.401  H38  YQC 54 
YQC H36  H22 H  0 1 N N N N N N 10.140 10.062 19.514 -1.661 -0.714 1.212  H36  YQC 55 
# 
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 
YQC C1  C2   SING N N 1  
YQC C1  C15  DOUB Y N 2  
YQC C1  C19  SING Y N 3  
YQC C2  N3   SING N N 4  
YQC N3  C4   SING N N 5  
YQC C4  N5   DOUB Y N 6  
YQC C4  N13  SING Y N 7  
YQC N5  N6   SING Y N 8  
YQC N6  C7   SING N N 9  
YQC N6  C12  SING Y N 10 
YQC C7  O8   DOUB N N 11 
YQC C7  C9   SING N N 12 
YQC C9  C10  DOUB N N 13 
YQC C10 N11  SING N N 14 
YQC C10 C14  SING N N 15 
YQC N11 C12  SING N N 16 
YQC C12 N13  DOUB Y N 17 
YQC C14 C27  SING N N 18 
YQC C15 C16  SING Y N 19 
YQC C16 C17  DOUB Y N 20 
YQC C16 C21  SING N N 21 
YQC C17 C18  SING Y N 22 
YQC C18 C19  DOUB Y N 23 
YQC C19 CL20 SING N N 24 
YQC C21 C22  SING Y N 25 
YQC C21 N25  DOUB Y N 26 
YQC C22 C23  DOUB Y N 27 
YQC C23 N24  SING Y N 28 
YQC N24 N25  SING Y N 29 
YQC N24 C26  SING N N 30 
YQC C27 C28  SING N N 31 
YQC C28 C29  DOUB Y N 32 
YQC C28 C33  SING Y N 33 
YQC C29 C30  SING Y N 34 
YQC C30 C31  DOUB Y N 35 
YQC C31 C32  SING Y N 36 
YQC C32 C33  DOUB Y N 37 
YQC C15 H41  SING N N 38 
YQC C17 H42  SING N N 39 
YQC C18 H43  SING N N 40 
YQC C22 H44  SING N N 41 
YQC C23 H45  SING N N 42 
YQC C26 H48  SING N N 43 
YQC C26 H47  SING N N 44 
YQC C26 H46  SING N N 45 
YQC C27 H50  SING N N 46 
YQC C27 H49  SING N N 47 
YQC C14 H40  SING N N 48 
YQC C14 H39  SING N N 49 
YQC C2  H35  SING N N 50 
YQC C2  H34  SING N N 51 
YQC C29 H51  SING N N 52 
YQC C30 H52  SING N N 53 
YQC C31 H53  SING N N 54 
YQC C32 H54  SING N N 55 
YQC C33 H55  SING N N 56 
YQC C9  H37  SING N N 57 
YQC N11 H38  SING N N 58 
YQC N3  H36  SING N N 59 
# 
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 
YQC SMILES           ACDLabs              12.01 "Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1"                                                                                                                   
YQC InChI            InChI                1.06  "InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)" 
YQC InChIKey         InChI                1.06  RKWQTJRTEKUTHG-UHFFFAOYSA-N                                                                                                                                                  
YQC SMILES_CANONICAL CACTVS               3.385 "Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2"                                                                                                                   
YQC SMILES           CACTVS               3.385 "Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2"                                                                                                                   
YQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl"                                                                                                                 
YQC SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl"                                                                                                                 
# 
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 
YQC "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one" 
YQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[2-chloranyl-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 
YQC "Create component" 2023-02-15 RCSB 
YQC "Initial release"  2024-02-21 RCSB 
# 
