data_99V # _chem_comp.id 99V _chem_comp.name "6-{[3-fluoro-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 F N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-11 _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 518.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99V _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 5VD7 _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 99V C10 C1 C 0 1 Y N N -1.488 3.457 9.000 6.082 1.441 -0.261 C10 99V 1 99V C15 C2 C 0 1 Y N N -2.319 4.225 8.185 5.625 2.742 -0.330 C15 99V 2 99V C17 C3 C 0 1 Y N N -4.038 4.113 9.922 3.396 1.902 -0.283 C17 99V 3 99V C20 C4 C 0 1 Y N N -5.722 5.131 13.887 -0.471 0.340 0.100 C20 99V 4 99V C22 C5 C 0 1 Y N N -6.660 7.181 12.650 -2.729 1.175 0.173 C22 99V 5 99V C24 C6 C 0 1 Y N N -7.980 8.893 11.537 -4.932 1.805 0.884 C24 99V 6 99V C26 C7 C 0 1 Y N N -7.097 8.892 10.454 -5.461 0.718 0.196 C26 99V 7 99V C28 C8 C 0 1 N N N -6.445 10.843 9.129 -7.152 -0.829 0.784 C28 99V 8 99V O01 O1 O 0 1 N N N -3.162 0.747 14.717 2.381 -3.831 -0.117 O01 99V 9 99V C02 C9 C 0 1 N N N -3.403 1.622 13.899 2.387 -2.615 -0.113 C02 99V 10 99V N03 N1 N 0 1 N N N -2.882 1.682 12.590 3.473 -1.818 -0.189 N03 99V 11 99V C04 C10 C 0 1 N N N -2.024 0.693 12.020 4.859 -2.283 -0.291 C04 99V 12 99V C05 C11 C 0 1 N N N -2.944 -0.273 11.284 5.424 -2.482 1.092 C05 99V 13 99V C06 C12 C 0 1 N N N -3.867 -0.993 11.966 5.940 -3.638 1.428 C06 99V 14 99V N07 N2 N 0 1 N N N -3.418 2.847 11.961 3.070 -0.479 -0.156 N07 99V 15 99V C08 C13 C 0 1 Y N N -3.134 3.335 10.639 3.926 0.618 -0.215 C08 99V 16 99V N09 N3 N 0 1 Y N N -1.924 3.065 10.185 5.236 0.429 -0.206 N09 99V 17 99V C11 C14 C 0 1 N N N -0.064 3.026 8.615 7.564 1.172 -0.255 C11 99V 18 99V C12 C15 C 0 1 N N N -0.091 1.525 8.346 7.810 -0.337 -0.306 C12 99V 19 99V O13 O2 O 0 1 N N N 0.791 3.289 9.697 8.166 1.791 -1.393 O13 99V 20 99V C14 C16 C 0 1 N N N 0.440 3.786 7.396 8.181 1.746 1.023 C14 99V 21 99V C16 C17 C 0 1 Y N N -3.625 4.568 8.636 4.258 2.983 -0.342 C16 99V 22 99V C18 C18 C 0 1 Y N N -4.269 3.541 12.934 1.699 -0.411 -0.058 C18 99V 23 99V N19 N4 N 0 1 Y N N -5.003 4.706 12.855 0.830 0.586 0.008 N19 99V 24 99V N21 N5 N 0 1 N N N -6.497 6.348 13.833 -1.347 1.405 0.160 N21 99V 25 99V C23 C19 C 0 1 Y N N -7.761 8.040 12.626 -3.569 2.032 0.872 C23 99V 26 99V F25 F1 F 0 1 N N N -9.049 9.693 11.558 -5.750 2.639 1.563 F25 99V 27 99V N27 N6 N 0 1 N N N -7.301 9.782 9.312 -6.843 0.487 0.208 N27 99V 28 99V C29 C20 C 0 1 N N N -6.324 11.228 7.667 -8.670 -1.010 0.851 C29 99V 29 99V N30 N7 N 0 1 N N N -7.557 11.445 7.059 -9.237 -0.882 -0.498 N30 99V 30 99V C31 C21 C 0 1 N N N -7.997 12.600 7.245 -8.763 -1.963 -1.373 C31 99V 31 99V C32 C22 C 0 1 N N N -8.500 10.455 7.348 -8.928 0.435 -1.074 C32 99V 32 99V C33 C23 C 0 1 N N N -8.549 10.070 8.815 -7.410 0.615 -1.142 C33 99V 33 99V C34 C24 C 0 1 Y N N -5.987 8.042 10.481 -4.621 -0.134 -0.506 C34 99V 34 99V C35 C25 C 0 1 Y N N -5.768 7.189 11.582 -3.259 0.093 -0.517 C35 99V 35 99V N36 N8 N 0 1 Y N N -5.745 4.468 15.013 -0.959 -0.894 0.132 N36 99V 36 99V C37 C26 C 0 1 Y N N -5.060 3.319 15.186 -0.160 -1.946 0.071 C37 99V 37 99V C38 C27 C 0 1 Y N N -4.271 2.810 14.092 1.213 -1.737 -0.027 C38 99V 38 99V H151 H1 H 0 0 N N N -1.974 4.558 7.217 6.324 3.564 -0.374 H151 99V 39 99V H171 H2 H 0 0 N N N -5.010 4.361 10.322 2.327 2.053 -0.291 H171 99V 40 99V H282 H3 H 0 0 N N N -5.450 10.566 9.507 -6.721 -1.610 0.157 H282 99V 41 99V H281 H4 H 0 0 N N N -6.824 11.707 9.694 -6.733 -0.895 1.787 H281 99V 42 99V H041 H5 H 0 0 N N N -1.467 0.167 12.809 4.886 -3.227 -0.834 H041 99V 43 99V H042 H6 H 0 0 N N N -1.315 1.158 11.319 5.453 -1.540 -0.823 H042 99V 44 99V H051 H7 H 0 0 N N N -2.860 -0.384 10.213 5.404 -1.672 1.805 H051 99V 45 99V H061 H8 H 0 0 N N N -4.516 -1.676 11.439 5.961 -4.449 0.714 H061 99V 46 99V H062 H9 H 0 0 N N N -3.953 -0.884 13.037 6.346 -3.781 2.418 H062 99V 47 99V H122 H10 H 0 0 N N N -0.458 0.998 9.239 7.370 -0.746 -1.216 H122 99V 48 99V H121 H11 H 0 0 N N N -0.759 1.317 7.497 8.882 -0.531 -0.301 H121 99V 49 99V H123 H12 H 0 0 N N N 0.925 1.177 8.107 7.351 -0.809 0.563 H123 99V 50 99V H131 H13 H 0 0 N N N 0.485 2.819 10.464 8.050 2.751 -1.426 H131 99V 51 99V H142 H14 H 0 0 N N N 0.450 4.864 7.614 7.722 1.273 1.891 H142 99V 52 99V H143 H15 H 0 0 N N N 1.459 3.452 7.151 9.253 1.551 1.028 H143 99V 53 99V H141 H16 H 0 0 N N N -0.225 3.591 6.542 8.006 2.821 1.059 H141 99V 54 99V H161 H17 H 0 0 N N N -4.286 5.158 8.019 3.875 3.992 -0.394 H161 99V 55 99V H211 H18 H 0 0 N N N -6.957 6.641 14.671 -1.006 2.312 0.194 H211 99V 56 99V H231 H19 H 0 0 N N N -8.451 8.047 13.457 -3.157 2.876 1.406 H231 99V 57 99V H291 H20 H 0 0 N N N -5.807 10.417 7.132 -8.902 -1.997 1.251 H291 99V 58 99V H292 H21 H 0 0 N N N -5.730 12.151 7.595 -9.099 -0.245 1.500 H292 99V 59 99V H311 H23 H 0 0 N N N -7.215 13.334 7.003 -7.684 -1.881 -1.499 H311 99V 60 99V H312 H24 H 0 0 N N N -8.871 12.768 6.598 -9.005 -2.926 -0.923 H312 99V 61 99V H313 H25 H 0 0 N N N -8.293 12.714 8.298 -9.250 -1.883 -2.345 H313 99V 62 99V H322 H26 H 0 0 N N N -9.493 10.824 7.052 -9.348 0.500 -2.078 H322 99V 63 99V H321 H27 H 0 0 N N N -8.253 9.558 6.761 -9.360 1.215 -0.448 H321 99V 64 99V H331 H28 H 0 0 N N N -8.975 10.907 9.388 -7.179 1.602 -1.541 H331 99V 65 99V H332 H29 H 0 0 N N N -9.190 9.183 8.929 -6.982 -0.149 -1.790 H332 99V 66 99V H341 H30 H 0 0 N N N -5.293 8.039 9.653 -5.032 -0.978 -1.039 H341 99V 67 99V H351 H31 H 0 0 N N N -4.905 6.540 11.597 -2.605 -0.570 -1.064 H351 99V 68 99V H371 H32 H 0 0 N N N -5.102 2.790 16.127 -0.564 -2.947 0.098 H371 99V 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 99V N30 C31 SING N N 1 99V N30 C32 SING N N 2 99V N30 C29 SING N N 3 99V C32 C33 SING N N 4 99V C14 C11 SING N N 5 99V C29 C28 SING N N 6 99V C15 C16 DOUB Y N 7 99V C15 C10 SING Y N 8 99V C12 C11 SING N N 9 99V C11 C10 SING N N 10 99V C11 O13 SING N N 11 99V C16 C17 SING Y N 12 99V C33 N27 SING N N 13 99V C10 N09 DOUB Y N 14 99V C28 N27 SING N N 15 99V N27 C26 SING N N 16 99V C17 C08 DOUB Y N 17 99V N09 C08 SING Y N 18 99V C26 C34 DOUB Y N 19 99V C26 C24 SING Y N 20 99V C34 C35 SING Y N 21 99V C08 N07 SING N N 22 99V C05 C06 DOUB N N 23 99V C05 C04 SING N N 24 99V C24 F25 SING N N 25 99V C24 C23 DOUB Y N 26 99V C35 C22 DOUB Y N 27 99V N07 N03 SING N N 28 99V N07 C18 SING N N 29 99V C04 N03 SING N N 30 99V N03 C02 SING N N 31 99V C23 C22 SING Y N 32 99V C22 N21 SING N N 33 99V N19 C18 DOUB Y N 34 99V N19 C20 SING Y N 35 99V C18 C38 SING Y N 36 99V N21 C20 SING N N 37 99V C20 N36 DOUB Y N 38 99V C02 C38 SING N N 39 99V C02 O01 DOUB N N 40 99V C38 C37 DOUB Y N 41 99V N36 C37 SING Y N 42 99V C15 H151 SING N N 43 99V C17 H171 SING N N 44 99V C28 H282 SING N N 45 99V C28 H281 SING N N 46 99V C04 H041 SING N N 47 99V C04 H042 SING N N 48 99V C05 H051 SING N N 49 99V C06 H061 SING N N 50 99V C06 H062 SING N N 51 99V C12 H122 SING N N 52 99V C12 H121 SING N N 53 99V C12 H123 SING N N 54 99V O13 H131 SING N N 55 99V C14 H142 SING N N 56 99V C14 H143 SING N N 57 99V C14 H141 SING N N 58 99V C16 H161 SING N N 59 99V N21 H211 SING N N 60 99V C23 H231 SING N N 61 99V C29 H291 SING N N 62 99V C29 H292 SING N N 63 99V C31 H311 SING N N 64 99V C31 H312 SING N N 65 99V C31 H313 SING N N 66 99V C32 H322 SING N N 67 99V C32 H321 SING N N 68 99V C33 H331 SING N N 69 99V C33 H332 SING N N 70 99V C34 H341 SING N N 71 99V C35 H351 SING N N 72 99V 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 99V SMILES ACDLabs 12.01 "c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c(cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C" 99V InChI InChI 1.03 "InChI=1S/C27H31FN8O2/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)" 99V InChIKey InChI 1.03 LAMATIDTONUKGC-UHFFFAOYSA-N 99V SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F" 99V SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F" 99V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O" 99V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)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 99V "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[3-fluoro-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" 99V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[3-fluoranyl-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 99V "Create component" 2017-04-11 RCSB 99V "Initial release" 2018-04-04 RCSB #