data_98M # _chem_comp.id 98M _chem_comp.name "6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-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 "C27 H31 Cl N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RAC-IV-099 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 535.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 98M _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 5VD8 _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 98M C10 C1 C 0 1 Y N N -1.492 3.747 9.167 6.247 1.465 -0.336 C10 98M 1 98M C15 C2 C 0 1 Y N N -2.335 4.557 8.372 5.762 2.749 -0.494 C15 98M 2 98M C17 C3 C 0 1 Y N N -4.057 4.445 10.103 3.552 1.863 -0.418 C17 98M 3 98M C20 C4 C 0 1 Y N N -5.696 5.386 13.896 -0.284 0.241 0.022 C20 98M 4 98M C22 C5 C 0 1 Y N N -6.552 7.367 12.709 -2.561 1.027 0.015 C22 98M 5 98M C24 C6 C 0 1 Y N N -7.842 9.232 11.766 -4.786 1.652 0.659 C24 98M 6 98M C26 C7 C 0 1 Y N N -7.008 9.258 10.620 -5.282 0.512 0.037 C26 98M 7 98M C28 C8 C 0 1 N N N -8.371 10.032 8.783 -6.946 -1.029 0.708 C28 98M 8 98M O01 O1 O 0 1 N N N -3.097 1.108 14.830 2.661 -3.870 0.106 O01 98M 9 98M C02 C9 C 0 1 N N N -3.376 1.992 13.987 2.640 -2.656 0.031 C02 98M 10 98M N03 N1 N 0 1 N N N -2.915 2.074 12.718 3.709 -1.841 -0.084 N03 98M 11 98M C04 C10 C 0 1 N N N -2.041 1.070 12.173 5.106 -2.280 -0.140 C04 98M 12 98M C05 C11 C 0 1 N N N -2.869 0.152 11.405 5.658 -2.377 1.259 C05 98M 13 98M C06 C12 C 0 1 N N N -3.825 -0.616 11.954 6.196 -3.497 1.674 C06 98M 14 98M N07 N2 N 0 1 N N N -3.446 3.126 12.111 3.277 -0.512 -0.142 N07 98M 15 98M C08 C13 C 0 1 Y N N -3.204 3.613 10.860 4.109 0.598 -0.262 C08 98M 16 98M N09 N3 N 0 1 Y N N -1.976 3.346 10.363 5.423 0.440 -0.226 N09 98M 17 98M C11 C14 C 0 1 N N N -0.113 3.287 8.810 7.735 1.231 -0.296 C11 98M 18 98M C12 C15 C 0 1 N N N -0.119 1.753 8.532 8.014 -0.273 -0.247 C12 98M 19 98M O13 O2 O 0 1 N N N 0.791 3.505 9.895 8.337 1.789 -1.466 O13 98M 20 98M C14 C16 C 0 1 N N N 0.471 4.077 7.610 8.322 1.899 0.948 C14 98M 21 98M C16 C17 C 0 1 Y N N -3.617 4.901 8.846 4.391 2.957 -0.537 C16 98M 22 98M C18 C18 C 0 1 Y N N -4.217 3.771 13.001 1.903 -0.469 -0.063 C18 98M 23 98M N19 N4 N 0 1 Y N N -4.948 4.900 12.873 1.012 0.510 -0.072 N19 98M 24 98M N21 N5 N 0 1 N N N -6.435 6.526 13.789 -1.184 1.288 0.003 N21 98M 25 98M C23 C19 C 0 1 Y N N -7.611 8.291 12.786 -3.428 1.908 0.648 C23 98M 26 98M CL25 CL1 CL 0 0 N N N -9.149 10.287 11.987 -5.871 2.752 1.450 CL25 98M 27 98M N27 N6 N 0 1 N N N -7.168 10.148 9.583 -6.658 0.252 0.048 N27 98M 28 98M C29 C20 C 0 1 N N N -8.701 11.362 8.067 -8.461 -1.238 0.770 C29 98M 29 98M N30 N7 N 0 1 N N N -7.512 11.886 7.332 -9.012 -1.215 -0.592 N30 98M 30 98M C31 C21 C 0 1 N N N -7.245 11.096 6.094 -8.504 -2.342 -1.386 C31 98M 31 98M C32 C22 C 0 1 N N N -6.301 12.001 8.201 -8.724 0.066 -1.252 C32 98M 32 98M C33 C23 C 0 1 N N N -5.991 10.667 8.925 -7.209 0.275 -1.314 C33 98M 33 98M C34 C24 C 0 1 Y N N -5.940 8.336 10.541 -4.416 -0.362 -0.605 C34 98M 34 98M C35 C25 C 0 1 Y N N -5.715 7.406 11.567 -3.058 -0.108 -0.611 C35 98M 35 98M N36 N8 N 0 1 Y N N -5.690 4.699 15.073 -0.746 -0.999 0.127 N36 98M 36 98M C37 C26 C 0 1 Y N N -4.968 3.557 15.262 0.077 -2.035 0.144 C37 98M 37 98M C38 C27 C 0 1 Y N N -4.210 3.074 14.191 1.446 -1.801 0.048 C38 98M 38 98M H151 H1 H 0 0 N N N -1.999 4.910 7.408 6.444 3.582 -0.584 H151 98M 39 98M H171 H2 H 0 0 N N N -5.029 4.726 10.481 2.480 1.989 -0.448 H171 98M 40 98M H281 H3 H 0 0 N N N -9.212 9.760 9.438 -6.490 -1.841 0.141 H281 98M 41 98M H282 H4 H 0 0 N N N -8.225 9.246 8.028 -6.539 -1.017 1.719 H282 98M 42 98M H042 H5 H 0 0 N N N -1.534 0.530 12.986 5.161 -3.257 -0.621 H042 98M 43 98M H041 H6 H 0 0 N N N -1.290 1.538 11.519 5.690 -1.560 -0.712 H041 98M 44 98M H051 H7 H 0 0 N N N -2.707 0.085 10.339 5.611 -1.523 1.918 H051 98M 45 98M H061 H8 H 0 0 N N N -4.408 -1.279 11.332 6.592 -3.566 2.677 H061 98M 46 98M H062 H9 H 0 0 N N N -4.010 -0.570 13.017 6.243 -4.351 1.015 H062 98M 47 98M H122 H10 H 0 0 N N N -0.538 1.224 9.401 7.595 -0.749 -1.134 H122 98M 48 98M H121 H11 H 0 0 N N N -0.733 1.544 7.644 9.090 -0.442 -0.218 H121 98M 49 98M H123 H12 H 0 0 N N N 0.911 1.409 8.355 7.554 -0.698 0.645 H123 98M 50 98M H131 H13 H 0 0 N N N 0.481 3.041 10.664 8.011 1.412 -2.294 H131 98M 51 98M H142 H14 H 0 0 N N N 0.461 5.153 7.839 7.863 1.474 1.841 H142 98M 52 98M H141 H15 H 0 0 N N N 1.505 3.751 7.425 9.399 1.730 0.978 H141 98M 53 98M H143 H16 H 0 0 N N N -0.139 3.887 6.714 8.124 2.971 0.914 H143 98M 54 98M H161 H17 H 0 0 N N N -4.265 5.518 8.241 3.987 3.951 -0.659 H161 98M 55 98M H211 H18 H 0 0 N N N -6.959 6.783 14.601 -0.864 2.203 -0.018 H211 98M 56 98M H231 H19 H 0 0 N N N -8.261 8.277 13.648 -3.042 2.793 1.132 H231 98M 57 98M H292 H20 H 0 0 N N N -9.017 12.104 8.815 -8.677 -2.201 1.233 H292 98M 58 98M H291 H21 H 0 0 N N N -9.519 11.192 7.352 -8.915 -0.442 1.359 H291 98M 59 98M H312 H23 H 0 0 N N N -6.365 11.508 5.578 -8.789 -3.280 -0.909 H312 98M 60 98M H311 H24 H 0 0 N N N -7.055 10.047 6.363 -8.927 -2.301 -2.389 H311 98M 61 98M H313 H25 H 0 0 N N N -8.119 11.151 5.428 -7.417 -2.282 -1.447 H313 98M 62 98M H322 H26 H 0 0 N N N -5.438 12.277 7.577 -9.131 0.054 -2.263 H322 98M 63 98M H321 H27 H 0 0 N N N -6.475 12.784 8.954 -9.181 0.878 -0.686 H321 98M 64 98M H331 H28 H 0 0 N N N -5.638 9.931 8.187 -6.994 1.238 -1.778 H331 98M 65 98M H332 H29 H 0 0 N N N -5.206 10.840 9.676 -6.756 -0.521 -1.904 H332 98M 66 98M H341 H30 H 0 0 N N N -5.289 8.347 9.680 -4.801 -1.247 -1.089 H341 98M 67 98M H351 H31 H 0 0 N N N -4.893 6.711 11.485 -2.383 -0.792 -1.104 H351 98M 68 98M H371 H32 H 0 0 N N N -4.982 3.041 16.211 -0.305 -3.041 0.230 H371 98M 69 # # 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 98M C31 N30 SING N N 1 98M N30 C29 SING N N 2 98M N30 C32 SING N N 3 98M C14 C11 SING N N 4 98M C29 C28 SING N N 5 98M C32 C33 SING N N 6 98M C15 C16 DOUB Y N 7 98M C15 C10 SING Y N 8 98M C12 C11 SING N N 9 98M C28 N27 SING N N 10 98M C11 C10 SING N N 11 98M C11 O13 SING N N 12 98M C16 C17 SING Y N 13 98M C33 N27 SING N N 14 98M C10 N09 DOUB Y N 15 98M N27 C26 SING N N 16 98M C17 C08 DOUB Y N 17 98M N09 C08 SING Y N 18 98M C34 C26 DOUB Y N 19 98M C34 C35 SING Y N 20 98M C26 C24 SING Y N 21 98M C08 N07 SING N N 22 98M C05 C06 DOUB N N 23 98M C05 C04 SING N N 24 98M C35 C22 DOUB Y N 25 98M C24 CL25 SING N N 26 98M C24 C23 DOUB Y N 27 98M N07 N03 SING N N 28 98M N07 C18 SING N N 29 98M C04 N03 SING N N 30 98M C22 C23 SING Y N 31 98M C22 N21 SING N N 32 98M N03 C02 SING N N 33 98M N19 C18 DOUB Y N 34 98M N19 C20 SING Y N 35 98M C18 C38 SING Y N 36 98M N21 C20 SING N N 37 98M C20 N36 DOUB Y N 38 98M C02 C38 SING N N 39 98M C02 O01 DOUB N N 40 98M C38 C37 DOUB Y N 41 98M N36 C37 SING Y N 42 98M C15 H151 SING N N 43 98M C17 H171 SING N N 44 98M C28 H281 SING N N 45 98M C28 H282 SING N N 46 98M C04 H042 SING N N 47 98M C04 H041 SING N N 48 98M C05 H051 SING N N 49 98M C06 H061 SING N N 50 98M C06 H062 SING N N 51 98M C12 H122 SING N N 52 98M C12 H121 SING N N 53 98M C12 H123 SING N N 54 98M O13 H131 SING N N 55 98M C14 H142 SING N N 56 98M C14 H141 SING N N 57 98M C14 H143 SING N N 58 98M C16 H161 SING N N 59 98M N21 H211 SING N N 60 98M C23 H231 SING N N 61 98M C29 H292 SING N N 62 98M C29 H291 SING N N 63 98M C31 H312 SING N N 64 98M C31 H311 SING N N 65 98M C31 H313 SING N N 66 98M C32 H322 SING N N 67 98M C32 H321 SING N N 68 98M C33 H331 SING N N 69 98M C33 H332 SING N N 70 98M C34 H341 SING N N 71 98M C35 H351 SING N N 72 98M C37 H371 SING N N 73 # # 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 98M SMILES ACDLabs 12.01 "c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\C=C)C(O)(C)C" 98M InChI InChI 1.03 "InChI=1S/C27H31ClN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32)" 98M InChIKey InChI 1.03 ILJROYVRHXGGKS-UHFFFAOYSA-N 98M SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2Cl" 98M SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2Cl" 98M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(CC5)C)C(=O)N2CC=C)O" 98M SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(CC5)C)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 98M "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one" 98M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[3-chloranyl-4-(4-methylpiperazin-1-yl)phenyl]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 98M "Create component" 2017-04-09 RCSB 98M "Initial release" 2018-04-04 RCSB 98M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 98M _pdbx_chem_comp_synonyms.name RAC-IV-099 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##