data_TZ0 # _chem_comp.id TZ0 _chem_comp.name "1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-06 _chem_comp.pdbx_modified_date 2019-01-11 _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 418.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TZ0 _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 6MZW _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 TZ0 C0N C1 C 0 1 N N N -11.701 12.912 6.879 -3.922 -4.764 0.463 C0N TZ0 1 TZ0 O01 O1 O 0 1 N N N -12.752 12.929 7.848 -5.113 -3.996 0.277 O01 TZ0 2 TZ0 C0E C2 C 0 1 Y N N -12.738 11.893 8.769 -4.966 -2.652 0.143 C0E TZ0 3 TZ0 C0O C3 C 0 1 Y N N -13.894 11.840 9.498 -3.702 -2.088 0.183 C0O TZ0 4 TZ0 C0C C4 C 0 1 Y N N -11.701 10.985 8.991 -6.082 -1.847 -0.040 C0C TZ0 5 TZ0 C0D C5 C 0 1 Y N N -11.897 10.020 9.981 -5.938 -0.474 -0.178 C0D TZ0 6 TZ0 O02 O2 O 0 1 N N N -10.987 9.079 10.300 -7.035 0.308 -0.356 O02 TZ0 7 TZ0 C0U C6 C 0 1 N N N -9.622 9.143 9.890 -6.814 1.714 -0.491 C0U TZ0 8 TZ0 C0R C7 C 0 1 Y N N -13.079 9.938 10.724 -4.679 0.100 -0.134 C0R TZ0 9 TZ0 C0J C8 C 0 1 Y N N -14.078 10.883 10.479 -3.552 -0.706 0.045 C0J TZ0 10 TZ0 C0S C9 C 0 1 N N N -15.298 10.824 11.171 -2.247 -0.117 0.085 C0S TZ0 11 TZ0 C0H C10 C 0 1 N N N -16.276 10.873 11.706 -1.177 0.365 0.119 C0H TZ0 12 TZ0 C0G C11 C 0 1 Y N N -17.461 10.882 12.354 0.127 0.954 0.160 C0G TZ0 13 TZ0 N09 N1 N 0 1 Y N N -18.432 9.948 12.219 1.267 0.315 0.315 N09 TZ0 14 TZ0 C0A C12 C 0 1 Y N N -17.819 11.905 13.261 0.442 2.379 0.030 C0A TZ0 15 TZ0 C0F C13 C 0 1 Y N N -17.319 13.104 13.842 -0.312 3.548 -0.157 C0F TZ0 16 TZ0 N05 N2 N 0 1 N N N -16.127 13.583 13.532 -1.689 3.494 -0.261 N05 TZ0 17 TZ0 N06 N3 N 0 1 Y N N -18.065 13.797 14.711 0.332 4.709 -0.232 N06 TZ0 18 TZ0 C0L C14 C 0 1 Y N N -19.281 13.289 15.013 1.648 4.766 -0.133 C0L TZ0 19 TZ0 N08 N4 N 0 1 Y N N -19.885 12.192 14.580 2.394 3.698 0.042 N08 TZ0 20 TZ0 C0B C15 C 0 1 Y N N -19.102 11.542 13.695 1.841 2.489 0.129 C0B TZ0 21 TZ0 N04 N5 N 0 1 Y N N -19.451 10.379 13.051 2.328 1.226 0.302 N04 TZ0 22 TZ0 C0K C16 C 0 1 N N S -20.731 9.659 13.252 3.743 0.879 0.449 C0K TZ0 23 TZ0 C0I C17 C 0 1 N N N -20.489 8.205 13.272 4.181 -0.105 -0.657 C0I TZ0 24 TZ0 C0Q C18 C 0 1 N N N -21.776 9.888 12.172 3.977 0.067 1.750 C0Q TZ0 25 TZ0 C0T C19 C 0 1 N N N -21.481 8.913 11.086 5.249 -0.740 1.388 C0T TZ0 26 TZ0 N07 N6 N 0 1 N N N -20.756 7.842 11.854 5.086 -1.084 -0.036 N07 TZ0 27 TZ0 C0P C20 C 0 1 N N N -20.407 6.641 11.307 5.669 -2.124 -0.666 C0P TZ0 28 TZ0 O03 O3 O 0 1 N N N -20.678 6.402 10.110 5.461 -2.312 -1.849 O03 TZ0 29 TZ0 C0M C21 C 0 1 N N N -19.678 5.630 12.128 6.556 -3.030 0.079 C0M TZ0 30 TZ0 C0V C22 C 0 1 N N N -19.325 4.450 11.625 7.132 -4.056 -0.542 C0V TZ0 31 TZ0 H1 H1 H 0 1 N N N -11.810 13.774 6.204 -3.414 -4.433 1.368 H1 TZ0 32 TZ0 H2 H2 H 0 1 N N N -10.729 12.968 7.391 -4.181 -5.819 0.556 H2 TZ0 33 TZ0 H3 H3 H 0 1 N N N -11.755 11.981 6.296 -3.264 -4.626 -0.395 H3 TZ0 34 TZ0 H4 H4 H 0 1 N N N -14.677 12.558 9.304 -2.834 -2.715 0.321 H4 TZ0 35 TZ0 H5 H5 H 0 1 N N N -10.785 11.027 8.421 -7.066 -2.292 -0.075 H5 TZ0 36 TZ0 H6 H6 H 0 1 N N N -9.082 8.264 10.272 -6.178 1.900 -1.356 H6 TZ0 37 TZ0 H7 H7 H 0 1 N N N -9.570 9.156 8.791 -7.770 2.220 -0.627 H7 TZ0 38 TZ0 H8 H8 H 0 1 N N N -9.162 10.058 10.290 -6.327 2.093 0.407 H8 TZ0 39 TZ0 H9 H9 H 0 1 N N N -13.216 9.166 11.466 -4.568 1.169 -0.241 H9 TZ0 40 TZ0 H10 H10 H 0 1 N N N -15.971 14.437 14.029 -2.146 2.641 -0.204 H10 TZ0 41 TZ0 H11 H11 H 0 1 N N N -15.425 12.917 13.784 -2.198 4.310 -0.390 H11 TZ0 42 TZ0 H12 H12 H 0 1 N N N -19.852 13.871 15.721 2.131 5.730 -0.200 H12 TZ0 43 TZ0 H13 H13 H 0 1 N N N -21.160 9.962 14.218 4.363 1.776 0.434 H13 TZ0 44 TZ0 H14 H14 H 0 1 N N N -21.181 7.692 13.956 3.309 -0.614 -1.066 H14 TZ0 45 TZ0 H15 H15 H 0 1 N N N -19.452 7.974 13.558 4.701 0.434 -1.449 H15 TZ0 46 TZ0 H16 H16 H 0 1 N N N -21.707 10.917 11.788 4.162 0.729 2.596 H16 TZ0 47 TZ0 H17 H17 H 0 1 N N N -22.784 9.714 12.576 3.137 -0.598 1.952 H17 TZ0 48 TZ0 H18 H18 H 0 1 N N N -20.842 9.356 10.308 6.140 -0.129 1.531 H18 TZ0 49 TZ0 H19 H19 H 0 1 N N N -22.403 8.527 10.627 5.309 -1.646 1.992 H19 TZ0 50 TZ0 H20 H20 H 0 1 N N N -19.431 5.862 13.154 6.741 -2.862 1.130 H20 TZ0 51 TZ0 H21 H21 H 0 1 N N N -18.798 3.736 12.241 7.783 -4.721 0.005 H21 TZ0 52 TZ0 H22 H22 H 0 1 N N N -19.565 4.206 10.601 6.947 -4.223 -1.593 H22 TZ0 53 # 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 TZ0 C0N O01 SING N N 1 TZ0 O01 C0E SING N N 2 TZ0 C0E C0C DOUB Y N 3 TZ0 C0E C0O SING Y N 4 TZ0 C0C C0D SING Y N 5 TZ0 C0O C0J DOUB Y N 6 TZ0 C0U O02 SING N N 7 TZ0 C0D O02 SING N N 8 TZ0 C0D C0R DOUB Y N 9 TZ0 O03 C0P DOUB N N 10 TZ0 C0J C0R SING Y N 11 TZ0 C0J C0S SING N N 12 TZ0 C0T N07 SING N N 13 TZ0 C0T C0Q SING N N 14 TZ0 C0S C0H TRIP N N 15 TZ0 C0P N07 SING N N 16 TZ0 C0P C0M SING N N 17 TZ0 C0V C0M DOUB N N 18 TZ0 C0H C0G SING N N 19 TZ0 N07 C0I SING N N 20 TZ0 C0Q C0K SING N N 21 TZ0 N09 C0G DOUB Y N 22 TZ0 N09 N04 SING Y N 23 TZ0 C0G C0A SING Y N 24 TZ0 N04 C0K SING N N 25 TZ0 N04 C0B SING Y N 26 TZ0 C0K C0I SING N N 27 TZ0 C0A C0B DOUB Y N 28 TZ0 C0A C0F SING Y N 29 TZ0 N05 C0F SING N N 30 TZ0 C0B N08 SING Y N 31 TZ0 C0F N06 DOUB Y N 32 TZ0 N08 C0L DOUB Y N 33 TZ0 N06 C0L SING Y N 34 TZ0 C0N H1 SING N N 35 TZ0 C0N H2 SING N N 36 TZ0 C0N H3 SING N N 37 TZ0 C0O H4 SING N N 38 TZ0 C0C H5 SING N N 39 TZ0 C0U H6 SING N N 40 TZ0 C0U H7 SING N N 41 TZ0 C0U H8 SING N N 42 TZ0 C0R H9 SING N N 43 TZ0 N05 H10 SING N N 44 TZ0 N05 H11 SING N N 45 TZ0 C0L H12 SING N N 46 TZ0 C0K H13 SING N N 47 TZ0 C0I H14 SING N N 48 TZ0 C0I H15 SING N N 49 TZ0 C0Q H16 SING N N 50 TZ0 C0Q H17 SING N N 51 TZ0 C0T H18 SING N N 52 TZ0 C0T H19 SING N N 53 TZ0 C0M H20 SING N N 54 TZ0 C0V H21 SING N N 55 TZ0 C0V H22 SING N N 56 # 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 TZ0 SMILES ACDLabs 12.01 "COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O" TZ0 InChI InChI 1.03 "InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1" TZ0 InChIKey InChI 1.03 KEIPNCCJPRMIAX-HNNXBMFYSA-N TZ0 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24" TZ0 SMILES CACTVS 3.385 "COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24" TZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N" TZ0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N" # 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 TZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one" TZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{S})-3-[4-azanyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-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 TZ0 "Create component" 2018-11-06 RCSB TZ0 "Initial release" 2019-01-16 RCSB #