data_99M # _chem_comp.id 99M _chem_comp.name ;1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RAC-IV-050 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 487.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99M _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 5VD5 _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 99M C10 C1 C 0 1 Y N N -1.486 3.538 9.119 5.655 1.452 0.073 C10 99M 1 99M C15 C2 C 0 1 Y N N -2.281 4.399 8.275 5.211 2.731 0.342 C15 99M 2 99M C17 C3 C 0 1 Y N N -4.065 4.321 9.976 2.976 1.914 0.248 C17 99M 3 99M C20 C4 C 0 1 Y N N -5.709 5.268 13.746 -0.916 0.416 -0.105 C20 99M 4 99M C22 C5 C 0 1 Y N N -6.600 7.224 12.566 -3.167 1.243 0.121 C22 99M 5 99M C24 C6 C 0 1 Y N N -7.956 8.931 11.452 -5.012 -0.123 0.815 C24 99M 6 99M C28 C7 C 0 1 N N N -8.721 11.337 7.924 -9.082 -0.887 1.115 C28 99M 7 99M O01 O1 O 0 1 N N N -3.160 1.000 14.759 1.913 -3.724 -0.766 O01 99M 8 99M C02 C8 C 0 1 N N N -3.422 1.867 13.896 1.928 -2.524 -0.565 C02 99M 9 99M N03 N1 N 0 1 N N N -2.954 1.905 12.629 3.022 -1.748 -0.424 N03 99M 10 99M C04 C9 C 0 1 N N N -2.083 0.863 12.137 4.408 -2.219 -0.489 C04 99M 11 99M C05 C10 C 0 1 N N N -2.887 -0.083 11.380 4.890 -2.552 0.900 C05 99M 12 99M C06 C11 C 0 1 N N N -3.925 -0.747 11.911 5.377 -3.740 1.156 C06 99M 13 99M N07 N2 N 0 1 N N N -3.478 2.952 11.991 2.628 -0.423 -0.208 N07 99M 14 99M C08 C12 C 0 1 Y N N -3.211 3.426 10.736 3.493 0.651 -0.020 C08 99M 15 99M N09 N3 N 0 1 Y N N -1.933 3.084 10.345 4.801 0.461 -0.098 N09 99M 16 99M C11 C13 C 0 1 N N N -0.112 3.068 8.747 7.135 1.185 -0.032 C11 99M 17 99M C12 C14 C 0 1 N N N 0.890 3.415 9.889 7.362 -0.266 -0.463 C12 99M 18 99M O13 O2 O 0 1 N N N 0.376 3.690 7.555 7.710 2.065 -1.001 O13 99M 19 99M C14 C15 C 0 1 N N N -0.122 1.536 8.476 7.794 1.423 1.328 C14 99M 20 99M C16 C16 C 0 1 Y N N -3.566 4.761 8.734 3.847 2.973 0.432 C16 99M 21 99M C18 C17 C 0 1 Y N N -4.245 3.627 12.869 1.253 -0.345 -0.209 C18 99M 22 99M N19 N4 N 0 1 Y N N -4.962 4.762 12.726 0.389 0.647 -0.053 N19 99M 23 99M N21 N5 N 0 1 N N N -6.445 6.410 13.657 -1.787 1.475 0.056 N21 99M 24 99M C23 C18 C 0 1 Y N N -7.739 8.055 12.532 -3.651 0.105 0.752 C23 99M 25 99M C25 C19 C 0 1 Y N N -7.039 9.016 10.379 -5.895 0.786 0.248 C25 99M 26 99M N26 N6 N 0 1 N N N -7.247 9.870 9.313 -7.274 0.555 0.313 N26 99M 27 99M C27 C20 C 0 1 N N N -8.603 10.087 8.842 -7.565 -0.704 1.014 C27 99M 28 99M O29 O3 O 0 1 N N N -7.651 11.394 6.958 -9.649 -0.855 -0.197 O29 99M 29 99M C30 C21 C 0 1 N N N -6.365 11.416 7.596 -9.385 0.357 -0.909 C30 99M 30 99M C31 C22 C 0 1 N N N -6.168 10.088 8.364 -7.872 0.553 -1.030 C31 99M 31 99M C32 C23 C 0 1 Y N N -5.901 8.179 10.425 -5.411 1.927 -0.378 C32 99M 32 99M C33 C24 C 0 1 Y N N -5.680 7.311 11.503 -4.051 2.155 -0.442 C33 99M 33 99M N34 N7 N 0 1 Y N N -5.709 4.606 14.933 -1.415 -0.797 -0.312 N34 99M 34 99M C35 C25 C 0 1 Y N N -5.002 3.462 15.135 -0.621 -1.842 -0.478 C35 99M 35 99M C36 C26 C 0 1 Y N N -4.250 2.956 14.072 0.757 -1.648 -0.431 C36 99M 36 99M H151 H1 H 0 0 N N N -1.906 4.753 7.326 5.918 3.536 0.481 H151 99M 37 99M H171 H2 H 0 0 N N N -5.032 4.633 10.343 1.908 2.066 0.311 H171 99M 38 99M H241 H3 H 0 0 N N N -8.841 9.551 11.443 -5.389 -1.008 1.306 H241 99M 39 99M H281 H4 H 0 0 N N N -8.686 12.242 8.548 -9.302 -1.846 1.584 H281 99M 40 99M H282 H5 H 0 0 N N N -9.682 11.297 7.390 -9.506 -0.082 1.715 H282 99M 41 99M H042 H6 H 0 0 N N N -1.602 0.350 12.983 4.460 -3.109 -1.115 H042 99M 42 99M H041 H7 H 0 0 N N N -1.311 1.300 11.486 5.037 -1.438 -0.914 H041 99M 43 99M H051 H8 H 0 0 N N N -2.638 -0.259 10.344 4.834 -1.811 1.683 H051 99M 44 99M H062 H9 H 0 0 N N N -4.490 -1.439 11.305 5.434 -4.482 0.373 H062 99M 45 99M H061 H10 H 0 0 N N N -4.195 -0.589 12.945 5.723 -3.979 2.151 H061 99M 46 99M H122 H11 H 0 0 N N N 0.550 2.954 10.828 6.892 -0.435 -1.432 H122 99M 47 99M H121 H12 H 0 0 N N N 1.887 3.030 9.631 8.432 -0.459 -0.539 H121 99M 48 99M H123 H13 H 0 0 N N N 0.940 4.507 10.014 6.923 -0.937 0.276 H123 99M 49 99M H131 H14 H 0 0 N N N 0.399 4.632 7.676 7.339 1.969 -1.888 H131 99M 50 99M H141 H15 H 0 0 N N N -0.491 1.008 9.367 7.356 0.752 2.066 H141 99M 51 99M H142 H16 H 0 0 N N N -0.781 1.319 7.622 8.864 1.229 1.251 H142 99M 52 99M H143 H17 H 0 0 N N N 0.899 1.198 8.247 7.633 2.456 1.634 H143 99M 53 99M H161 H18 H 0 0 N N N -4.185 5.394 8.115 3.474 3.964 0.642 H161 99M 54 99M H211 H19 H 0 0 N N N -6.930 6.688 14.486 -1.443 2.379 0.125 H211 99M 55 99M H231 H20 H 0 0 N N N -8.452 8.019 13.343 -2.964 -0.602 1.193 H231 99M 56 99M H271 H21 H 0 0 N N N -9.261 10.225 9.713 -7.135 -0.670 2.016 H271 99M 57 99M H272 H22 H 0 0 N N N -8.926 9.201 8.275 -7.134 -1.537 0.460 H272 99M 58 99M H301 H23 H 0 0 N N N -5.577 11.524 6.836 -9.825 0.298 -1.905 H301 99M 59 99M H302 H24 H 0 0 N N N -6.315 12.261 8.299 -9.819 1.199 -0.368 H302 99M 60 99M H311 H25 H 0 0 N N N -6.148 9.256 7.645 -7.666 1.504 -1.522 H311 99M 61 99M H312 H26 H 0 0 N N N -5.213 10.125 8.908 -7.445 -0.261 -1.617 H312 99M 62 99M H321 H27 H 0 0 N N N -5.188 8.209 9.614 -6.098 2.634 -0.819 H321 99M 63 99M H331 H28 H 0 0 N N N -4.790 6.699 11.519 -3.674 3.042 -0.928 H331 99M 64 99M H351 H29 H 0 0 N N N -5.021 2.959 16.090 -1.033 -2.826 -0.646 H351 99M 65 # # 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 99M O29 C30 SING N N 1 99M O29 C28 SING N N 2 99M O13 C11 SING N N 3 99M C30 C31 SING N N 4 99M C28 C27 SING N N 5 99M C15 C16 DOUB Y N 6 99M C15 C10 SING Y N 7 99M C31 N26 SING N N 8 99M C14 C11 SING N N 9 99M C16 C17 SING Y N 10 99M C11 C10 SING N N 11 99M C11 C12 SING N N 12 99M C27 N26 SING N N 13 99M C10 N09 DOUB Y N 14 99M N26 C25 SING N N 15 99M C17 C08 DOUB Y N 16 99M N09 C08 SING Y N 17 99M C25 C32 DOUB Y N 18 99M C25 C24 SING Y N 19 99M C32 C33 SING Y N 20 99M C08 N07 SING N N 21 99M C05 C06 DOUB N N 22 99M C05 C04 SING N N 23 99M C24 C23 DOUB Y N 24 99M C33 C22 DOUB Y N 25 99M N07 N03 SING N N 26 99M N07 C18 SING N N 27 99M C04 N03 SING N N 28 99M C23 C22 SING Y N 29 99M C22 N21 SING N N 30 99M N03 C02 SING N N 31 99M N19 C18 DOUB Y N 32 99M N19 C20 SING Y N 33 99M C18 C36 SING Y N 34 99M N21 C20 SING N N 35 99M C20 N34 DOUB Y N 36 99M C02 C36 SING N N 37 99M C02 O01 DOUB N N 38 99M C36 C35 DOUB Y N 39 99M N34 C35 SING Y N 40 99M C15 H151 SING N N 41 99M C17 H171 SING N N 42 99M C24 H241 SING N N 43 99M C28 H281 SING N N 44 99M C28 H282 SING N N 45 99M C04 H042 SING N N 46 99M C04 H041 SING N N 47 99M C05 H051 SING N N 48 99M C06 H062 SING N N 49 99M C06 H061 SING N N 50 99M C12 H122 SING N N 51 99M C12 H121 SING N N 52 99M C12 H123 SING N N 53 99M O13 H131 SING N N 54 99M C14 H141 SING N N 55 99M C14 H142 SING N N 56 99M C14 H143 SING N N 57 99M C16 H161 SING N N 58 99M N21 H211 SING N N 59 99M C23 H231 SING N N 60 99M C27 H271 SING N N 61 99M C27 H272 SING N N 62 99M C30 H301 SING N N 63 99M C30 H302 SING N N 64 99M C31 H311 SING N N 65 99M C31 H312 SING N N 66 99M C32 H321 SING N N 67 99M C33 H331 SING N N 68 99M C35 H351 SING N N 69 # # 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 99M SMILES ACDLabs 12.01 "c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C" 99M InChI InChI 1.03 "InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)" 99M InChIKey InChI 1.03 TVOBVNNUECNRHY-UHFFFAOYSA-N 99M SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23" 99M SMILES CACTVS 3.385 "CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23" 99M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O" 99M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O" # # 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 99M "SYSTEMATIC NAME" ACDLabs 12.01 "1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one" 99M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(4-morpholin-4-ylphenyl)amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-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 99M "Create component" 2017-04-11 RCSB 99M "Initial release" 2018-04-04 RCSB 99M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 99M _pdbx_chem_comp_synonyms.name RAC-IV-050 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##