data_98G # _chem_comp.id 98G _chem_comp.name "1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-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 H30 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-09 _chem_comp.pdbx_modified_date 2018-03-29 _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 486.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 98G _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 5VD9 _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 98G N12 N1 N 0 1 Y N N -5.728 4.757 15.107 -0.865 -0.690 -0.306 N12 98G 1 98G C13 C1 C 0 1 Y N N -4.967 3.635 15.260 -0.057 -1.724 -0.473 C13 98G 2 98G C15 C2 C 0 1 Y N N -4.464 3.777 12.936 1.797 -0.201 -0.208 C15 98G 3 98G C17 C3 C 0 1 Y N N -3.530 3.586 10.785 4.023 0.825 -0.024 C17 98G 4 98G C20 C4 C 0 1 N N R -0.204 3.750 8.969 7.659 1.383 0.091 C20 98G 5 98G C21 C5 C 0 1 N N N -0.121 2.494 8.087 8.010 0.298 1.112 C21 98G 6 98G C24 C6 C 0 1 Y N N -3.759 4.952 8.810 4.346 3.162 0.366 C24 98G 7 98G C28 C7 C 0 1 N N N -3.201 0.162 11.497 5.406 -2.535 0.860 C28 98G 8 98G C01 C8 C 0 1 N N N -8.264 12.957 6.614 -10.574 -1.132 -0.139 C01 98G 9 98G N02 N2 N 0 1 N N N -8.090 11.615 7.241 -9.130 -0.868 -0.210 N02 98G 10 98G C03 C9 C 0 1 N N N -9.003 11.467 8.409 -8.522 -0.904 1.127 C03 98G 11 98G C04 C10 C 0 1 N N N -8.882 10.059 9.021 -7.010 -0.705 1.002 C04 98G 12 98G N05 N3 N 0 1 N N N -7.516 9.835 9.414 -6.740 0.578 0.339 N05 98G 13 98G C06 C11 C 0 1 Y N N -7.250 8.986 10.472 -5.365 0.829 0.271 C06 98G 14 98G C07 C12 C 0 1 Y N N -8.135 8.873 11.552 -4.465 -0.091 0.792 C07 98G 15 98G C08 C13 C 0 1 Y N N -7.904 8.032 12.637 -3.108 0.156 0.724 C08 98G 16 98G C09 C14 C 0 1 Y N N -6.743 7.244 12.626 -2.644 1.325 0.136 C09 98G 17 98G N10 N4 N 0 1 N N N -6.607 6.476 13.765 -1.268 1.576 0.068 N10 98G 18 98G C11 C15 C 0 1 Y N N -5.871 5.365 13.908 -0.383 0.530 -0.101 C11 98G 19 98G C14 C16 C 0 1 Y N N -4.293 3.124 14.153 1.318 -1.511 -0.429 C14 98G 20 98G N16 N5 N 0 1 N N N -3.785 3.103 12.003 3.172 -0.261 -0.210 N16 98G 21 98G N18 N6 N 0 1 Y N N -2.209 3.503 10.439 5.334 0.642 -0.046 N18 98G 22 98G C19 C17 C 0 1 Y N N -1.632 4.004 9.298 6.175 1.644 0.125 C19 98G 23 98G O22 O1 O 0 1 N N N 0.423 4.906 8.360 8.037 0.948 -1.216 O22 98G 24 98G C23 C18 C 0 1 Y N N -2.433 4.772 8.450 5.714 2.928 0.336 C23 98G 25 98G C25 C19 C 0 1 Y N N -4.303 4.433 9.995 3.489 2.093 0.177 C25 98G 26 98G N26 N7 N 0 1 N N N -3.094 2.140 12.622 3.584 -1.580 -0.427 N26 98G 27 98G C27 C20 C 0 1 N N N -2.283 1.138 12.048 4.976 -2.032 -0.494 C27 98G 28 98G C29 C21 C 0 1 N N N -4.306 -0.343 12.080 5.895 -3.744 0.985 C29 98G 29 98G C30 C22 C 0 1 N N N -3.414 2.066 13.916 2.500 -2.372 -0.565 C30 98G 30 98G O31 O2 O 0 1 N N N -2.964 1.160 14.679 2.501 -3.572 -0.764 O31 98G 31 98G N32 N8 N 0 1 Y N N -5.244 4.881 12.817 0.919 0.779 -0.051 N32 98G 32 98G C33 C23 C 0 1 Y N N -5.848 7.361 11.558 -3.544 2.245 -0.385 C33 98G 33 98G C34 C24 C 0 1 Y N N -6.072 8.211 10.491 -4.901 1.996 -0.322 C34 98G 34 98G C35 C25 C 0 1 N N N -6.540 10.005 8.349 -7.349 0.614 -0.999 C35 98G 35 98G C36 C26 C 0 1 N N N -6.684 11.381 7.654 -8.861 0.415 -0.874 C36 98G 36 98G H131 H1 H 0 0 N N N -4.888 3.151 16.222 -0.456 -2.714 -0.640 H131 98G 37 98G H201 H2 H 0 0 N N N 0.323 3.525 9.908 8.195 2.300 0.338 H201 98G 38 98G H212 H3 H 0 0 N N N -0.611 1.653 8.599 7.474 -0.618 0.865 H212 98G 39 98G H213 H4 H 0 0 N N N -0.627 2.685 7.129 9.083 0.110 1.087 H213 98G 40 98G H211 H5 H 0 0 N N N 0.934 2.245 7.902 7.722 0.631 2.109 H211 98G 41 98G H241 H6 H 0 0 N N N -4.402 5.516 8.150 3.959 4.158 0.525 H241 98G 42 98G H281 H7 H 0 0 N N N -2.974 -0.202 10.506 5.311 -1.899 1.728 H281 98G 43 98G H012 H8 H 0 0 N N N -9.316 13.092 6.322 -10.987 -1.166 -1.147 H012 98G 44 98G H013 H9 H 0 0 N N N -7.980 13.738 7.335 -10.745 -2.087 0.357 H013 98G 45 98G H011 H10 H 0 0 N N N -7.624 13.031 5.722 -11.061 -0.337 0.426 H011 98G 46 98G H032 H12 H 0 0 N N N -8.739 12.215 9.171 -8.944 -0.108 1.740 H032 98G 47 98G H031 H13 H 0 0 N N N -10.040 11.629 8.079 -8.724 -1.869 1.593 H031 98G 48 98G H042 H14 H 0 0 N N N -9.537 9.982 9.902 -6.560 -0.702 1.995 H042 98G 49 98G H041 H15 H 0 0 N N N -9.180 9.306 8.276 -6.583 -1.516 0.412 H041 98G 50 98G H071 H16 H 0 0 N N N -9.038 9.466 11.542 -4.826 -1.000 1.250 H071 98G 51 98G H081 H17 H 0 0 N N N -8.598 7.987 13.463 -2.408 -0.560 1.129 H081 98G 52 98G H101 H18 H 0 0 N N N -7.113 6.782 14.572 -0.936 2.485 0.139 H101 98G 53 98G H221 H19 H 0 0 N N N 0.345 5.653 8.942 7.598 0.135 -1.502 H221 98G 54 98G H231 H20 H 0 0 N N N -2.034 5.209 7.547 6.410 3.742 0.479 H231 98G 55 98G H251 H21 H 0 0 N N N -5.310 4.688 10.291 2.419 2.239 0.194 H251 98G 56 98G H272 H22 H 0 0 N N N -1.645 0.675 12.815 5.614 -1.201 -0.792 H272 98G 57 98G H271 H23 H 0 0 N N N -1.652 1.563 11.253 5.062 -2.836 -1.224 H271 98G 58 98G H292 H24 H 0 0 N N N -4.908 -1.071 11.556 5.990 -4.380 0.117 H292 98G 59 98G H291 H25 H 0 0 N N N -4.589 -0.020 13.071 6.203 -4.105 1.955 H291 98G 60 98G H331 H26 H 0 0 N N N -4.948 6.765 11.567 -3.183 3.155 -0.842 H331 98G 61 98G H341 H27 H 0 0 N N N -5.356 8.280 9.685 -5.601 2.710 -0.731 H341 98G 62 98G H352 H28 H 0 0 N N N -6.686 9.211 7.602 -7.146 1.579 -1.464 H352 98G 63 98G H351 H29 H 0 0 N N N -5.529 9.925 8.776 -6.926 -0.182 -1.612 H351 98G 64 98G H361 H30 H 0 0 N N N -6.037 11.406 6.764 -9.311 0.412 -1.867 H361 98G 65 98G H362 H31 H 0 0 N N N -6.376 12.173 8.353 -9.287 1.226 -0.283 H362 98G 66 # 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 98G C01 N02 SING N N 1 98G N02 C36 SING N N 2 98G N02 C03 SING N N 3 98G C36 C35 SING N N 4 98G C21 C20 SING N N 5 98G C35 N05 SING N N 6 98G O22 C20 SING N N 7 98G C03 C04 SING N N 8 98G C23 C24 DOUB Y N 9 98G C23 C19 SING Y N 10 98G C24 C25 SING Y N 11 98G C20 C19 SING N N 12 98G C04 N05 SING N N 13 98G C19 N18 DOUB Y N 14 98G N05 C06 SING N N 15 98G C25 C17 DOUB Y N 16 98G N18 C17 SING Y N 17 98G C06 C34 DOUB Y N 18 98G C06 C07 SING Y N 19 98G C34 C33 SING Y N 20 98G C17 N16 SING N N 21 98G C28 C27 SING N N 22 98G C28 C29 DOUB N N 23 98G C07 C08 DOUB Y N 24 98G C33 C09 DOUB Y N 25 98G N16 N26 SING N N 26 98G N16 C15 SING N N 27 98G C27 N26 SING N N 28 98G N26 C30 SING N N 29 98G C09 C08 SING Y N 30 98G C09 N10 SING N N 31 98G N32 C15 DOUB Y N 32 98G N32 C11 SING Y N 33 98G C15 C14 SING Y N 34 98G N10 C11 SING N N 35 98G C11 N12 DOUB Y N 36 98G C30 C14 SING N N 37 98G C30 O31 DOUB N N 38 98G C14 C13 DOUB Y N 39 98G N12 C13 SING Y N 40 98G C13 H131 SING N N 41 98G C20 H201 SING N N 42 98G C21 H212 SING N N 43 98G C21 H213 SING N N 44 98G C21 H211 SING N N 45 98G C24 H241 SING N N 46 98G C28 H281 SING N N 47 98G C01 H012 SING N N 48 98G C01 H013 SING N N 49 98G C01 H011 SING N N 50 98G C03 H032 SING N N 51 98G C03 H031 SING N N 52 98G C04 H042 SING N N 53 98G C04 H041 SING N N 54 98G C07 H071 SING N N 55 98G C08 H081 SING N N 56 98G N10 H101 SING N N 57 98G O22 H221 SING N N 58 98G C23 H231 SING N N 59 98G C25 H251 SING N N 60 98G C27 H272 SING N N 61 98G C27 H271 SING N N 62 98G C29 H292 SING N N 63 98G C29 H291 SING N N 64 98G C33 H331 SING N N 65 98G C34 H341 SING N N 66 98G C35 H352 SING N N 67 98G C35 H351 SING N N 68 98G C36 H361 SING N N 69 98G C36 H362 SING N N 70 # 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 98G SMILES ACDLabs 12.01 "n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CCN(C)CC4)cc5" 98G InChI InChI 1.03 "InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m1/s1" 98G InChIKey InChI 1.03 FMCQFFXZPOWFBR-GOSISDBHSA-N 98G SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23" 98G SMILES CACTVS 3.385 "C[CH](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23" 98G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O" 98G SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)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 98G "SYSTEMATIC NAME" ACDLabs 12.01 "1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one" 98G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-[(1~{R})-1-oxidanylethyl]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 98G "Create component" 2017-04-09 RCSB 98G "Initial release" 2018-04-04 RCSB #