data_YN8
# 
_chem_comp.id                                    YN8 
_chem_comp.name                                  "7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Cl F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-06 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        368.792 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YN8 
_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        8XB0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
YN8 N1  N1  N  0 1 Y N N N N N -1.477 6.784 11.901 -4.443 1.007  -0.090 N1  YN8 1  
YN8 N3  N2  N  0 1 N N N N N N -1.930 4.835 15.894 0.033  0.886  0.478  N3  YN8 2  
YN8 C4  C1  C  0 1 Y N N N N N -1.358 5.834 13.817 -2.354 1.320  0.217  C4  YN8 3  
YN8 C5  C2  C  0 1 N N N N N N -0.928 5.123 14.980 -0.977 1.773  0.449  C5  YN8 4  
YN8 C6  C3  C  0 1 Y N N N N N -1.555 3.919 16.937 1.330  1.362  0.702  C6  YN8 5  
YN8 C7  C4  C  0 1 Y N N N N N -1.178 4.292 18.212 1.831  1.466  1.998  C7  YN8 6  
YN8 C8  C5  C  0 1 Y N N N N N -0.884 3.289 19.121 3.120  1.942  2.169  C8  YN8 7  
YN8 C10 C6  C  0 1 Y N N N N N -1.639 2.561 16.577 2.139  1.733  -0.364 C10 YN8 8  
YN8 C13 C7  C  0 1 N N N N N N -1.659 0.780 14.697 2.371  0.710  -2.739 C13 YN8 9  
YN8 C15 C8  C  0 1 Y N N N N N -4.228 4.837 16.687 0.954  -1.328 0.341  C15 YN8 10 
YN8 C17 C9  C  0 1 Y N N N N N -5.929 5.934 15.408 -0.468 -3.222 -0.062 C17 YN8 11 
YN8 C1  C10 C  0 1 N N N N N N -0.993 7.310 10.637 -5.867 1.314  -0.245 C1  YN8 12 
YN8 C2  C11 C  0 1 Y N N N N N -2.709 6.887 12.393 -3.923 -0.237 -0.167 C2  YN8 13 
YN8 C3  C12 C  0 1 Y N N N N N -2.681 6.255 13.630 -2.584 -0.120 0.021  C3  YN8 14 
YN8 N2  N3  N  0 1 Y N N N N N -0.602 6.213 12.771 -3.533 1.889  0.130  N2  YN8 15 
YN8 O1  O1  O  0 1 N N N N N N 0.217  4.763 15.203 -0.748 2.957  0.616  O1  YN8 16 
YN8 C9  C13 C  0 1 Y N N N N N -0.972 1.968 18.712 3.862  2.296  1.057  C9  YN8 17 
YN8 N4  N4  N  0 1 Y N N N N N -1.341 1.598 17.468 3.361  2.181  -0.157 N4  YN8 18 
YN8 C11 C14 C  0 1 N N N N N N -2.044 2.125 15.229 1.614  1.622  -1.772 C11 YN8 19 
YN8 C12 C15 C  0 1 N N N N N N -1.010 1.976 14.150 2.462  2.229  -2.892 C12 YN8 20 
YN8 C14 C16 C  0 1 Y N N N N N -3.279 5.191 15.723 -0.147 -0.479 0.296  C14 YN8 21 
YN8 C16 C17 C  0 1 Y N N N N N -5.535 5.203 16.503 0.792  -2.687 0.164  C16 YN8 22 
YN8 CL1 CL1 CL 0 0 N N N N N N -6.722 4.738 17.653 2.175  -3.735 0.222  CL1 YN8 23 
YN8 F1  F1  F  0 1 N N N N N N -7.231 6.245 15.277 -0.615 -4.554 -0.235 F1  YN8 24 
YN8 C18 C18 C  0 1 Y N N N N N -5.032 6.309 14.459 -1.572 -2.394 -0.111 C18 YN8 25 
YN8 C19 C19 C  0 1 Y N N N N N -3.679 5.943 14.591 -1.420 -1.022 0.068  C19 YN8 26 
YN8 H1  H1  H  0 1 N N N N N N -1.114 5.333 18.492 1.229  1.182  2.848  H1  YN8 27 
YN8 H2  H2  H  0 1 N N N N N N -0.591 3.533 20.132 3.541  2.035  3.159  H2  YN8 28 
YN8 H3  H3  H  0 1 N N N N N N -2.370 0.212 14.079 3.250  0.190  -2.356 H3  YN8 29 
YN8 H4  H4  H  0 1 N N N N N N -1.085 0.086 15.328 1.786  0.163  -3.478 H4  YN8 30 
YN8 H5  H5  H  0 1 N N N N N N -3.934 4.282 17.566 1.939  -0.922 0.516  H5  YN8 31 
YN8 H6  H6  H  0 1 N N N N N N 0.094  7.156 10.567 -6.356 1.271  0.728  H6  YN8 32 
YN8 H7  H7  H  0 1 N N N N N N -1.491 6.787 9.807  -5.979 2.314  -0.665 H7  YN8 33 
YN8 H8  H8  H  0 1 N N N N N N -1.215 8.386 10.579 -6.325 0.586  -0.914 H8  YN8 34 
YN8 H9  H9  H  0 1 N N N N N N -3.558 7.365 11.926 -4.469 -1.152 -0.344 H9  YN8 35 
YN8 H10 H10 H  0 1 N N N N N N -0.733 1.194 19.426 4.868  2.668  1.185  H10 YN8 36 
YN8 H11 H11 H  0 1 N N N N N N -3.020 2.498 14.886 0.530  1.676  -1.876 H11 YN8 37 
YN8 H12 H12 H  0 1 N N N N N N 0.048  2.176 14.373 3.399  2.709  -2.610 H12 YN8 38 
YN8 H13 H13 H  0 1 N N N N N N -1.237 2.302 13.124 1.936  2.682  -3.732 H13 YN8 39 
YN8 H14 H14 H  0 1 N N N N N N -5.356 6.886 13.606 -2.553 -2.811 -0.287 H14 YN8 40 
# 
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 
YN8 C1  N1  SING N N 1  
YN8 N1  C2  SING Y N 2  
YN8 N1  N2  SING Y N 3  
YN8 C2  C3  DOUB Y N 4  
YN8 N2  C4  DOUB Y N 5  
YN8 C3  C4  SING Y N 6  
YN8 C3  C19 SING N N 7  
YN8 C4  C5  SING N N 8  
YN8 C12 C13 SING N N 9  
YN8 C12 C11 SING N N 10 
YN8 C18 C19 DOUB Y N 11 
YN8 C18 C17 SING Y N 12 
YN8 C19 C14 SING Y N 13 
YN8 C13 C11 SING N N 14 
YN8 C5  O1  DOUB N N 15 
YN8 C5  N3  SING N N 16 
YN8 C11 C10 SING N N 17 
YN8 F1  C17 SING N N 18 
YN8 C17 C16 DOUB Y N 19 
YN8 C14 N3  SING N N 20 
YN8 C14 C15 DOUB Y N 21 
YN8 N3  C6  SING N N 22 
YN8 C16 C15 SING Y N 23 
YN8 C16 CL1 SING N N 24 
YN8 C10 C6  DOUB Y N 25 
YN8 C10 N4  SING Y N 26 
YN8 C6  C7  SING Y N 27 
YN8 N4  C9  DOUB Y N 28 
YN8 C7  C8  DOUB Y N 29 
YN8 C9  C8  SING Y N 30 
YN8 C7  H1  SING N N 31 
YN8 C8  H2  SING N N 32 
YN8 C13 H3  SING N N 33 
YN8 C13 H4  SING N N 34 
YN8 C15 H5  SING N N 35 
YN8 C1  H6  SING N N 36 
YN8 C1  H7  SING N N 37 
YN8 C1  H8  SING N N 38 
YN8 C2  H9  SING N N 39 
YN8 C9  H10 SING N N 40 
YN8 C11 H11 SING N N 41 
YN8 C12 H12 SING N N 42 
YN8 C12 H13 SING N N 43 
YN8 C18 H14 SING N N 44 
# 
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 
YN8 InChI            InChI                1.06  "InChI=1S/C19H14ClFN4O/c1-24-9-12-11-7-14(21)13(20)8-16(11)25(19(26)18(12)23-24)15-3-2-6-22-17(15)10-4-5-10/h2-3,6-10H,4-5H2,1H3" 
YN8 InChIKey         InChI                1.06  LJPOSFHRBZRBMV-UHFFFAOYSA-N                                                                                                       
YN8 SMILES_CANONICAL CACTVS               3.385 "Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc4C5CC5"                                                                                  
YN8 SMILES           CACTVS               3.385 "Cn1cc2c3cc(F)c(Cl)cc3N(C(=O)c2n1)c4cccnc4C5CC5"                                                                                  
YN8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc-2c(n1)C(=O)N(c3c2cc(c(c3)Cl)F)c4cccnc4C5CC5"                                                                               
YN8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc-2c(n1)C(=O)N(c3c2cc(c(c3)Cl)F)c4cccnc4C5CC5"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           YN8 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-8-fluoranyl-2-methyl-pyrazolo[3,4-c]quinolin-4-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 
YN8 "Create component" 2023-12-06 PDBJ 
YN8 "Initial release"  2024-06-26 RCSB 
# 
