data_O0A # _chem_comp.id O0A _chem_comp.name "3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-03 _chem_comp.pdbx_modified_date 2019-09-06 _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 450.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O0A _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 6P5W _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.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 O0A C4 C1 C 0 1 Y N N 16.571 -11.433 -9.825 -0.861 2.914 -0.891 C4 O0A 1 O0A C14 C2 C 0 1 Y N N 16.278 -10.891 -2.602 -6.773 -0.668 0.392 C14 O0A 2 O0A C5 C3 C 0 1 Y N N 15.358 -10.797 -9.630 -0.173 1.832 -0.375 C5 O0A 3 O0A C6 C4 C 0 1 Y N N 14.190 -11.531 -9.549 0.130 1.786 0.973 C6 O0A 4 O0A C11 C5 C 0 1 Y N N 16.223 -9.965 -5.237 -4.111 -1.128 -0.213 C11 O0A 5 O0A C7 C6 C 0 1 Y N N 14.230 -12.913 -9.635 -0.255 2.821 1.805 C7 O0A 6 O0A C8 C7 C 0 1 N N S 15.335 -9.275 -9.567 0.247 0.704 -1.281 C8 O0A 7 O0A C9 C8 C 0 1 N N S 14.521 -8.709 -8.407 -0.393 -0.604 -0.806 C9 O0A 8 O0A C10 C9 C 0 1 N N N 16.121 -9.429 -6.656 -2.689 -1.374 -0.537 C10 O0A 9 O0A C12 C10 C 0 1 Y N N 17.200 -9.489 -4.373 -4.536 0.151 0.150 C12 O0A 10 O0A C13 C11 C 0 1 Y N N 17.220 -9.975 -3.069 -5.864 0.374 0.451 C13 O0A 11 O0A N1 N1 N 0 1 N N N 14.767 -9.284 -7.094 -1.802 -0.361 -0.486 N1 O0A 12 O0A N2 N2 N 0 1 N N N 12.526 -8.356 -9.885 1.643 -1.074 0.559 N2 O0A 13 O0A C3 C12 C 0 1 Y N N 16.612 -12.813 -9.919 -1.241 3.952 -0.061 C3 O0A 14 O0A N3 N3 N 0 1 Y N N 14.359 -8.008 -12.995 3.897 0.717 -1.597 N3 O0A 15 O0A C1 C13 C 0 1 N N N 15.514 -15.086 -9.912 -1.358 5.034 2.193 C1 O0A 16 O0A C15 C14 C 0 1 Y N N 15.279 -11.322 -3.483 -6.358 -1.938 0.038 C15 O0A 17 O0A C16 C15 C 0 1 N N N 14.212 -12.327 -3.028 -7.354 -3.067 -0.018 C16 O0A 18 O0A C17 C16 C 0 1 Y N N 15.247 -10.839 -4.793 -5.032 -2.175 -0.265 C17 O0A 19 O0A C18 C17 C 0 1 N N N 13.079 -8.243 -8.560 0.303 -1.142 0.412 C18 O0A 20 O0A C19 C18 C 0 1 Y N N 13.433 -8.293 -11.029 2.364 -0.297 -0.347 C19 O0A 21 O0A C2 C19 C 0 1 Y N N 15.445 -13.554 -9.814 -0.943 3.902 1.288 C2 O0A 22 O0A C20 C20 C 0 1 Y N N 14.797 -8.727 -10.926 1.745 0.544 -1.233 C20 O0A 23 O0A C21 C21 C 0 1 Y N N 15.346 -8.516 -12.222 2.727 1.158 -1.998 C21 O0A 24 O0A C22 C22 C 0 1 N N N 16.790 -8.812 -12.634 2.490 2.158 -3.099 C22 O0A 25 O0A C23 C23 C 0 1 Y N N 11.972 -7.383 -12.780 4.693 -0.889 0.148 C23 O0A 26 O0A C24 C24 C 0 1 Y N N 10.897 -8.255 -12.887 5.844 -1.303 -0.508 C24 O0A 27 O0A C25 C25 C 0 1 Y N N 9.692 -7.797 -13.376 6.827 -1.982 0.186 C25 O0A 28 O0A C26 C26 C 0 1 Y N N 9.580 -6.468 -13.748 6.665 -2.250 1.533 C26 O0A 29 O0A C27 C27 C 0 1 Y N N 10.657 -5.600 -13.635 5.519 -1.839 2.189 C27 O0A 30 O0A C28 C28 C 0 1 Y N N 11.867 -6.053 -13.156 4.535 -1.155 1.502 C28 O0A 31 O0A N4 N4 N 0 1 Y N N 13.232 -7.881 -12.277 3.694 -0.200 -0.553 N4 O0A 32 O0A O1 O1 O 0 1 N N N 17.048 -9.106 -7.328 -2.321 -2.489 -0.849 O1 O0A 33 O0A O2 O2 O 0 1 N N N 12.229 -8.899 -7.635 -0.360 -1.651 1.291 O2 O0A 34 O0A H1 H1 H 0 1 N N N 17.481 -10.856 -9.903 -1.098 2.951 -1.944 H1 O0A 35 O0A H2 H2 H 0 1 N N N 16.318 -11.258 -1.587 -7.812 -0.488 0.629 H2 O0A 36 O0A H3 H3 H 0 1 N N N 13.244 -11.026 -9.418 0.668 0.940 1.377 H3 O0A 37 O0A H4 H4 H 0 1 N N N 13.319 -13.488 -9.563 -0.019 2.784 2.858 H4 O0A 38 O0A H5 H5 H 0 1 N N N 16.372 -8.924 -9.456 -0.067 0.917 -2.303 H5 O0A 39 O0A H6 H6 H 0 1 N N N 15.019 -7.735 -8.289 -0.331 -1.343 -1.606 H6 O0A 40 O0A H7 H7 H 0 1 N N N 17.925 -8.761 -4.704 -3.828 0.965 0.192 H7 O0A 41 O0A H8 H8 H 0 1 N N N 17.991 -9.631 -2.396 -6.194 1.363 0.732 H8 O0A 42 O0A H9 H9 H 0 1 N N N 14.007 -9.571 -6.511 -2.095 0.529 -0.237 H9 O0A 43 O0A H10 H10 H 0 1 N N N 11.542 -8.475 -10.019 2.092 -1.552 1.275 H10 O0A 44 O0A H11 H11 H 0 1 N N N 17.556 -13.314 -10.075 -1.779 4.797 -0.465 H11 O0A 45 O0A H12 H12 H 0 1 N N N 15.656 -15.512 -8.908 -2.353 4.835 2.591 H12 O0A 46 O0A H13 H13 H 0 1 N N N 14.577 -15.468 -10.344 -0.648 5.120 3.016 H13 O0A 47 O0A H14 H14 H 0 1 N N N 16.359 -15.374 -10.555 -1.372 5.965 1.627 H14 O0A 48 O0A H15 H15 H 0 1 N N N 14.564 -13.350 -3.224 -7.782 -3.125 -1.018 H15 O0A 49 O0A H16 H16 H 0 1 N N N 14.027 -12.203 -1.951 -6.853 -4.006 0.218 H16 O0A 50 O0A H17 H17 H 0 1 N N N 13.279 -12.148 -3.583 -8.148 -2.887 0.707 H17 O0A 51 O0A H18 H18 H 0 1 N N N 14.458 -11.149 -5.462 -4.710 -3.166 -0.546 H18 O0A 52 O0A H20 H20 H 0 1 N N N 16.932 -8.546 -13.692 2.378 1.634 -4.049 H20 O0A 53 O0A H21 H21 H 0 1 N N N 17.477 -8.220 -12.012 1.582 2.724 -2.888 H21 O0A 54 O0A H22 H22 H 0 1 N N N 16.999 -9.883 -12.494 3.338 2.841 -3.159 H22 O0A 55 O0A H23 H23 H 0 1 N N N 11.004 -9.287 -12.589 5.971 -1.094 -1.560 H23 O0A 56 O0A H24 H24 H 0 1 N N N 8.848 -8.465 -13.468 7.723 -2.304 -0.325 H24 O0A 57 O0A H25 H25 H 0 1 N N N 8.640 -6.101 -14.132 7.433 -2.785 2.072 H25 O0A 58 O0A H26 H26 H 0 1 N N N 10.546 -4.565 -13.924 5.395 -2.050 3.241 H26 O0A 59 O0A H27 H27 H 0 1 N N N 12.714 -5.387 -13.075 3.641 -0.834 2.016 H27 O0A 60 # # 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 O0A C26 C27 DOUB Y N 1 O0A C26 C25 SING Y N 2 O0A C27 C28 SING Y N 3 O0A C25 C24 DOUB Y N 4 O0A C28 C23 DOUB Y N 5 O0A N3 N4 SING Y N 6 O0A N3 C21 DOUB Y N 7 O0A C24 C23 SING Y N 8 O0A C23 N4 SING N N 9 O0A C22 C21 SING N N 10 O0A N4 C19 SING Y N 11 O0A C21 C20 SING Y N 12 O0A C19 C20 DOUB Y N 13 O0A C19 N2 SING N N 14 O0A C20 C8 SING N N 15 O0A C3 C4 DOUB Y N 16 O0A C3 C2 SING Y N 17 O0A C1 C2 SING N N 18 O0A N2 C18 SING N N 19 O0A C4 C5 SING Y N 20 O0A C2 C7 DOUB Y N 21 O0A C7 C6 SING Y N 22 O0A C5 C8 SING N N 23 O0A C5 C6 DOUB Y N 24 O0A C8 C9 SING N N 25 O0A C18 C9 SING N N 26 O0A C18 O2 DOUB N N 27 O0A C9 N1 SING N N 28 O0A O1 C10 DOUB N N 29 O0A N1 C10 SING N N 30 O0A C10 C11 SING N N 31 O0A C11 C17 DOUB Y N 32 O0A C11 C12 SING Y N 33 O0A C17 C15 SING Y N 34 O0A C12 C13 DOUB Y N 35 O0A C15 C16 SING N N 36 O0A C15 C14 DOUB Y N 37 O0A C13 C14 SING Y N 38 O0A C4 H1 SING N N 39 O0A C14 H2 SING N N 40 O0A C6 H3 SING N N 41 O0A C7 H4 SING N N 42 O0A C8 H5 SING N N 43 O0A C9 H6 SING N N 44 O0A C12 H7 SING N N 45 O0A C13 H8 SING N N 46 O0A N1 H9 SING N N 47 O0A N2 H10 SING N N 48 O0A C3 H11 SING N N 49 O0A C1 H12 SING N N 50 O0A C1 H13 SING N N 51 O0A C1 H14 SING N N 52 O0A C16 H15 SING N N 53 O0A C16 H16 SING N N 54 O0A C16 H17 SING N N 55 O0A C17 H18 SING N N 56 O0A C22 H20 SING N N 57 O0A C22 H21 SING N N 58 O0A C22 H22 SING N N 59 O0A C24 H23 SING N N 60 O0A C25 H24 SING N N 61 O0A C26 H25 SING N N 62 O0A C27 H26 SING N N 63 O0A C28 H27 SING N N 64 # # 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 O0A SMILES ACDLabs 12.01 "c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C" O0A InChI InChI 1.03 "InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1" O0A InChIKey InChI 1.03 WMAFBTHYXHDENE-DQEYMECFSA-N O0A SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5" O0A SMILES CACTVS 3.385 "Cc1ccc(cc1)[CH]2[CH](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5" O0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C" O0A SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C2c3c(nn(c3NC(=O)C2NC(=O)c4cccc(c4)C)c5ccccc5)C" # # 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 O0A "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide" O0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methyl-~{N}-[(4~{S},5~{S})-3-methyl-4-(4-methylphenyl)-6-oxidanylidene-1-phenyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-5-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O0A "Create component" 2019-06-03 RCSB O0A "Modify name" 2019-06-03 RCSB O0A "Other modification" 2019-06-03 RCSB O0A "Initial release" 2019-09-11 RCSB ##