data_B90 # _chem_comp.id B90 _chem_comp.name "N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N7 O P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 443.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B90 _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 3KF4 _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 B90 N1 N1 N 0 1 Y N N 67.872 -5.888 -16.641 8.020 -2.148 1.351 N1 B90 1 B90 C2 C2 C 0 1 Y N N 67.951 -6.331 -17.899 6.844 -1.913 0.844 C2 B90 2 B90 C3 C3 C 0 1 Y N N 68.389 -7.729 -17.803 6.814 -0.582 0.371 C3 B90 3 B90 C4 C4 C 0 1 Y N N 68.544 -8.032 -16.394 8.077 -0.024 0.633 C4 B90 4 B90 N5 N5 N 0 1 Y N N 68.206 -6.844 -15.767 8.819 -1.004 1.242 N5 B90 5 B90 C6 C6 C 0 1 Y N N 68.653 -8.730 -18.764 5.823 0.204 -0.260 C6 B90 6 B90 C7 C7 C 0 1 Y N N 69.080 -10.050 -18.333 6.115 1.518 -0.610 C7 B90 7 B90 C8 C8 C 0 1 Y N N 69.224 -10.307 -16.928 7.366 2.052 -0.345 C8 B90 8 B90 C9 C9 C 0 1 Y N N 68.955 -9.282 -15.970 8.340 1.295 0.269 C9 B90 9 B90 C10 C10 C 0 1 N N N 69.381 -11.170 -19.330 5.066 2.365 -1.283 C10 B90 10 B90 C14 C14 C 0 1 N N N 68.509 -8.427 -20.205 4.494 -0.362 -0.544 C14 B90 11 B90 C15 C15 C 0 1 N N N 67.316 -8.376 -20.840 3.392 0.303 -0.180 C15 B90 12 B90 N16 N16 N 0 1 Y N N 67.210 -8.160 -22.307 2.138 -0.232 -0.448 N16 B90 13 B90 C17 C17 C 0 1 Y N N 66.259 -8.667 -23.123 1.881 -1.420 -1.072 C17 B90 14 B90 N18 N18 N 0 1 Y N N 66.439 -8.279 -24.401 0.595 -1.608 -1.156 N18 B90 15 B90 C19 C19 C 0 1 Y N N 67.576 -7.475 -24.405 -0.054 -0.559 -0.596 C19 B90 16 B90 C20 C20 C 0 1 Y N N 68.068 -7.386 -23.085 0.926 0.334 -0.129 C20 B90 17 B90 C21 C21 C 0 1 Y N N 68.282 -6.773 -25.365 -1.404 -0.222 -0.403 C21 B90 18 B90 N22 N22 N 0 1 Y N N 69.406 -6.043 -25.035 -1.690 0.925 0.205 N22 B90 19 B90 C23 C23 C 0 1 Y N N 69.806 -6.018 -23.741 -0.734 1.735 0.621 C23 B90 20 B90 N24 N24 N 0 1 Y N N 69.174 -6.671 -22.753 0.544 1.455 0.474 N24 B90 21 B90 N25 N25 N 0 1 N N N 67.826 -6.841 -26.663 -2.414 -1.065 -0.837 N25 B90 22 B90 C26 C26 C 0 1 Y N N 68.418 -6.400 -27.825 -3.747 -0.772 -0.535 C26 B90 23 B90 C27 C27 C 0 1 Y N N 67.687 -6.594 -29.031 -4.754 -1.118 -1.426 C27 B90 24 B90 C28 C28 C 0 1 Y N N 68.215 -6.160 -30.264 -6.070 -0.827 -1.125 C28 B90 25 B90 C29 C29 C 0 1 Y N N 69.473 -5.529 -30.312 -6.385 -0.192 0.062 C29 B90 26 B90 C30 C30 C 0 1 Y N N 70.227 -5.324 -29.131 -5.385 0.154 0.952 C30 B90 27 B90 C31 C31 C 0 1 Y N N 69.698 -5.761 -27.885 -4.067 -0.139 0.660 C31 B90 28 B90 P36 P36 P 0 1 N N N 70.071 -4.986 -31.929 -8.115 0.189 0.454 P36 B90 29 B90 C37 C37 C 0 1 N N N 69.236 -3.415 -32.412 -8.349 0.162 2.261 C37 B90 30 B90 C41 C41 C 0 1 N N N 69.569 -6.181 -33.258 -8.534 1.842 -0.189 C41 B90 31 B90 O45 O45 O 0 1 N N N 71.532 -4.805 -31.880 -8.997 -0.822 -0.173 O45 B90 32 B90 H2 H2 H 0 1 N N N 67.737 -5.776 -18.800 6.028 -2.618 0.794 H2 B90 33 B90 HN5 HN5 H 0 1 N N N 68.211 -6.716 -14.775 9.737 -0.918 1.543 HN5 B90 34 B90 H8 H8 H 0 1 N N N 69.539 -11.284 -16.592 7.580 3.073 -0.623 H8 B90 35 B90 H9 H9 H 0 1 N N N 69.073 -9.483 -14.915 9.309 1.726 0.470 H9 B90 36 B90 H10 H10 H 0 1 N N N 70.443 -11.133 -19.614 4.481 2.888 -0.527 H10 B90 37 B90 H10A H10A H 0 0 N N N 69.160 -12.143 -18.866 5.549 3.092 -1.936 H10A B90 38 B90 H10B H10B H 0 0 N N N 68.757 -11.040 -20.226 4.408 1.727 -1.874 H10B B90 39 B90 H14 H14 H 0 1 N N N 69.403 -8.237 -20.780 4.409 -1.315 -1.046 H14 B90 40 B90 H15 H15 H 0 1 N N N 66.411 -8.496 -20.263 3.477 1.255 0.321 H15 B90 41 B90 H17 H17 H 0 1 N N N 65.453 -9.305 -22.791 2.632 -2.102 -1.440 H17 B90 42 B90 H23 H23 H 0 1 N N N 70.683 -5.440 -23.490 -1.011 2.657 1.111 H23 B90 43 B90 HN25 HN25 H 0 0 N N N 66.933 -7.275 -26.778 -2.196 -1.859 -1.350 HN25 B90 44 B90 H27 H27 H 0 1 N N N 66.721 -7.077 -29.001 -4.509 -1.613 -2.354 H27 B90 45 B90 H28 H28 H 0 1 N N N 67.653 -6.312 -31.174 -6.854 -1.095 -1.818 H28 B90 46 B90 H30 H30 H 0 1 N N N 71.192 -4.842 -29.176 -5.634 0.651 1.878 H30 B90 47 B90 H31 H31 H 0 1 N N N 70.265 -5.610 -26.979 -3.286 0.127 1.357 H31 B90 48 B90 H37 H37 H 0 1 N N N 69.605 -3.091 -33.396 -7.700 0.906 2.723 H37 B90 49 B90 H37A H37A H 0 0 N N N 68.149 -3.578 -32.463 -9.389 0.390 2.497 H37A B90 50 B90 H37B H37B H 0 0 N N N 69.456 -2.638 -31.665 -8.099 -0.827 2.645 H37B B90 51 B90 H41 H41 H 0 1 N N N 69.944 -5.828 -34.230 -8.394 1.859 -1.270 H41 B90 52 B90 H41A H41A H 0 0 N N N 69.993 -7.172 -33.039 -9.574 2.071 0.046 H41A B90 53 B90 H41B H41B H 0 0 N N N 68.472 -6.251 -33.292 -7.885 2.587 0.273 H41B B90 54 # 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 B90 N1 C2 DOUB Y N 1 B90 N1 N5 SING Y N 2 B90 C2 C3 SING Y N 3 B90 C3 C4 DOUB Y N 4 B90 C3 C6 SING Y N 5 B90 C4 N5 SING Y N 6 B90 C4 C9 SING Y N 7 B90 C6 C7 DOUB Y N 8 B90 C6 C14 SING N N 9 B90 C7 C8 SING Y N 10 B90 C7 C10 SING N N 11 B90 C8 C9 DOUB Y N 12 B90 C14 C15 DOUB N N 13 B90 C15 N16 SING N N 14 B90 N16 C17 SING Y N 15 B90 N16 C20 SING Y N 16 B90 C17 N18 DOUB Y N 17 B90 N18 C19 SING Y N 18 B90 C19 C20 DOUB Y N 19 B90 C19 C21 SING Y E 20 B90 C20 N24 SING Y N 21 B90 C21 N22 DOUB Y N 22 B90 C21 N25 SING N N 23 B90 N22 C23 SING Y N 24 B90 C23 N24 DOUB Y N 25 B90 N25 C26 SING N N 26 B90 C26 C27 DOUB Y N 27 B90 C26 C31 SING Y N 28 B90 C27 C28 SING Y N 29 B90 C28 C29 DOUB Y N 30 B90 C29 C30 SING Y N 31 B90 C29 P36 SING N N 32 B90 C30 C31 DOUB Y N 33 B90 P36 C37 SING N N 34 B90 P36 C41 SING N N 35 B90 P36 O45 DOUB N N 36 B90 C2 H2 SING N N 37 B90 N5 HN5 SING N N 38 B90 C8 H8 SING N N 39 B90 C9 H9 SING N N 40 B90 C10 H10 SING N N 41 B90 C10 H10A SING N N 42 B90 C10 H10B SING N N 43 B90 C14 H14 SING N N 44 B90 C15 H15 SING N N 45 B90 C17 H17 SING N N 46 B90 C23 H23 SING N N 47 B90 N25 HN25 SING N N 48 B90 C27 H27 SING N N 49 B90 C28 H28 SING N N 50 B90 C30 H30 SING N N 51 B90 C31 H31 SING N N 52 B90 C37 H37 SING N N 53 B90 C37 H37A SING N N 54 B90 C37 H37B SING N N 55 B90 C41 H41 SING N N 56 B90 C41 H41A SING N N 57 B90 C41 H41B SING N N 58 # 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 B90 SMILES ACDLabs 11.02 "O=P(c1ccc(cc1)Nc5ncnc2c5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C" B90 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34" B90 SMILES CACTVS 3.352 "Cc1ccc2[nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34" B90 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1/C=C/n3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2" B90 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2" B90 InChI InChI 1.03 "InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+" B90 InChIKey InChI 1.03 UNPSONVHRMUXFE-ZHACJKMWSA-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 B90 "SYSTEMATIC NAME" ACDLabs 11.02 "N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine" B90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B90 "Create component" 2009-10-29 RCSB B90 "Modify aromatic_flag" 2011-06-04 RCSB B90 "Modify descriptor" 2011-06-04 RCSB #