data_SAV # _chem_comp.id SAV _chem_comp.name "N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 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 2008-03-13 _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 406.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAV _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 3CJF _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 SAV N1 N1 N 0 1 N N N 15.379 18.848 17.985 -0.734 -0.282 -0.216 N1 SAV 1 SAV N3 N3 N 0 1 N N N 17.987 15.176 16.369 3.027 2.487 -0.683 N3 SAV 2 SAV C4 C4 C 0 1 Y N N 16.398 19.397 18.797 -2.114 -0.445 -0.043 C4 SAV 3 SAV C5 C5 C 0 1 Y N N 15.522 17.699 17.186 -0.204 0.982 -0.410 C5 SAV 4 SAV C6 C6 C 0 1 Y N N 14.595 16.257 15.725 -0.557 3.238 -0.734 C6 SAV 5 SAV C7 C7 C 0 1 Y N N 15.747 15.517 15.670 0.808 3.438 -0.788 C7 SAV 6 SAV C8 C8 C 0 1 Y N N 16.808 15.938 16.431 1.650 2.333 -0.636 C8 SAV 7 SAV C10 C10 C 0 1 Y N N 19.731 16.575 17.319 5.046 1.247 -1.155 C10 SAV 8 SAV C13 C13 C 0 1 Y N N 22.240 15.599 19.922 6.169 -1.983 0.533 C13 SAV 9 SAV C15 C15 C 0 1 Y N N 20.561 14.565 18.878 4.338 -0.621 0.779 C15 SAV 10 SAV C17 C17 C 0 1 Y N N 16.403 20.761 19.004 -2.762 -1.527 -0.623 C17 SAV 11 SAV C20 C20 C 0 1 Y N N 18.363 20.601 20.379 -4.848 -0.767 0.298 C20 SAV 12 SAV C21 C21 C 0 1 N N N 18.717 21.751 22.289 -7.043 -0.308 -0.500 C21 SAV 13 SAV C1 C1 C 0 1 N N N 18.669 17.666 21.750 -4.168 2.300 2.188 C1 SAV 14 SAV O1 O1 O 0 1 N N N 19.340 18.448 20.755 -4.901 1.215 1.617 O1 SAV 15 SAV C2 C2 C 0 1 Y N N 18.353 19.235 20.176 -4.197 0.313 0.882 C2 SAV 16 SAV C3 C3 C 0 1 Y N N 17.384 18.637 19.398 -2.831 0.473 0.711 C3 SAV 17 SAV N2 N2 N 0 1 Y N N 14.449 17.349 16.468 -1.026 2.013 -0.546 N2 SAV 18 SAV C9 C9 C 0 1 Y N N 19.081 15.359 17.255 3.861 1.394 -0.433 C9 SAV 19 SAV C11 C11 C 0 1 Y N N 20.798 16.818 18.154 5.872 0.187 -0.924 C11 SAV 20 SAV C12 C12 C 0 1 Y N N 21.218 15.777 18.951 5.532 -0.763 0.045 C12 SAV 21 SAV C14 C14 C 0 1 N N N 23.235 16.584 20.394 7.477 -2.555 0.051 C14 SAV 22 SAV N4 N4 N 0 1 Y N N 22.224 14.357 20.427 5.406 -2.488 1.459 N4 SAV 23 SAV N5 N5 N 0 1 Y N N 21.202 13.755 19.778 4.274 -1.685 1.640 N5 SAV 24 SAV C16 C16 C 0 1 Y N N 19.495 14.312 18.049 3.506 0.466 0.530 C16 SAV 25 SAV N6 N6 N 0 1 Y N N 16.688 17.035 17.181 1.112 1.133 -0.451 N6 SAV 26 SAV C18 C18 C 0 1 Y N N 17.371 21.362 19.786 -4.128 -1.689 -0.452 C18 SAV 27 SAV O2 O2 O 0 1 N N N 17.350 22.735 19.962 -4.764 -2.749 -1.020 O2 SAV 28 SAV C19 C19 C 0 1 N N N 16.004 23.141 20.148 -3.961 -3.656 -1.779 C19 SAV 29 SAV O3 O3 O 0 1 N N N 19.374 21.159 21.163 -6.190 -0.926 0.466 O3 SAV 30 SAV HN1 HN1 H 0 1 N N N 14.492 19.310 17.978 -0.148 -1.055 -0.194 HN1 SAV 31 SAV HN3 HN3 H 0 1 N N N 18.059 14.469 15.665 3.412 3.353 -0.890 HN3 SAV 32 SAV H6 H6 H 0 1 N N N 13.755 15.933 15.128 -1.236 4.070 -0.847 H6 SAV 33 SAV H7 H7 H 0 1 N N N 15.817 14.635 15.051 1.216 4.426 -0.940 H7 SAV 34 SAV H10 H10 H 0 1 N N N 19.385 17.376 16.682 5.309 1.976 -1.907 H10 SAV 35 SAV H17 H17 H 0 1 N N N 15.637 21.370 18.547 -2.202 -2.243 -1.207 H17 SAV 36 SAV H21 H21 H 0 1 N N N 19.444 21.903 23.100 -6.873 0.769 -0.498 H21 SAV 37 SAV H21A H21A H 0 0 N N N 18.288 22.720 21.995 -6.822 -0.709 -1.489 H21A SAV 38 SAV H21B H21B H 0 0 N N N 17.914 21.085 22.637 -8.084 -0.511 -0.249 H21B SAV 39 SAV H1 H1 H 0 1 N N N 18.497 16.650 21.364 -3.403 1.908 2.859 H1 SAV 40 SAV H1A H1A H 0 1 N N N 19.291 17.614 22.656 -3.693 2.876 1.393 H1A SAV 41 SAV H1B H1B H 0 1 N N N 17.704 18.134 21.994 -4.847 2.943 2.747 H1B SAV 42 SAV H3 H3 H 0 1 N N N 17.396 17.566 19.257 -2.325 1.312 1.165 H3 SAV 43 SAV H11 H11 H 0 1 N N N 21.284 17.782 18.183 6.787 0.081 -1.488 H11 SAV 44 SAV H14 H14 H 0 1 N N N 23.927 16.829 19.574 8.294 -2.147 0.646 H14 SAV 45 SAV H14A H14A H 0 0 N N N 22.719 17.498 20.723 7.459 -3.640 0.154 H14A SAV 46 SAV H14B H14B H 0 0 N N N 23.801 16.159 21.236 7.625 -2.293 -0.997 H14B SAV 47 SAV HN5 HN5 H 0 1 N N N 20.938 12.804 19.940 3.560 -1.855 2.274 HN5 SAV 48 SAV H16 H16 H 0 1 N N N 19.009 13.348 18.021 2.588 0.585 1.086 H16 SAV 49 SAV H19 H19 H 0 1 N N N 15.797 23.246 21.223 -3.489 -3.121 -2.603 H19 SAV 50 SAV H19A H19A H 0 0 N N N 15.840 24.107 19.647 -3.192 -4.085 -1.137 H19A SAV 51 SAV H19B H19B H 0 0 N N N 15.331 22.385 19.718 -4.590 -4.453 -2.175 H19B SAV 52 # 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 SAV N1 C4 SING N N 1 SAV N1 C5 SING N N 2 SAV N3 C8 SING N N 3 SAV N3 C9 SING N N 4 SAV C4 C17 DOUB Y N 5 SAV C4 C3 SING Y N 6 SAV C5 N2 DOUB Y N 7 SAV C5 N6 SING Y N 8 SAV C6 C7 DOUB Y N 9 SAV C6 N2 SING Y N 10 SAV C7 C8 SING Y N 11 SAV C8 N6 DOUB Y N 12 SAV C10 C9 DOUB Y N 13 SAV C10 C11 SING Y N 14 SAV C13 C12 SING Y N 15 SAV C13 C14 SING N N 16 SAV C13 N4 DOUB Y N 17 SAV C15 C12 SING Y N 18 SAV C15 N5 SING Y N 19 SAV C15 C16 DOUB Y N 20 SAV C17 C18 SING Y N 21 SAV C20 C2 SING Y N 22 SAV C20 C18 DOUB Y N 23 SAV C20 O3 SING N N 24 SAV C21 O3 SING N N 25 SAV C1 O1 SING N N 26 SAV O1 C2 SING N N 27 SAV C2 C3 DOUB Y N 28 SAV C9 C16 SING Y N 29 SAV C11 C12 DOUB Y N 30 SAV N4 N5 SING Y N 31 SAV C18 O2 SING N N 32 SAV O2 C19 SING N N 33 SAV N1 HN1 SING N N 34 SAV N3 HN3 SING N N 35 SAV C6 H6 SING N N 36 SAV C7 H7 SING N N 37 SAV C10 H10 SING N N 38 SAV C17 H17 SING N N 39 SAV C21 H21 SING N N 40 SAV C21 H21A SING N N 41 SAV C21 H21B SING N N 42 SAV C1 H1 SING N N 43 SAV C1 H1A SING N N 44 SAV C1 H1B SING N N 45 SAV C3 H3 SING N N 46 SAV C11 H11 SING N N 47 SAV C14 H14 SING N N 48 SAV C14 H14A SING N N 49 SAV C14 H14B SING N N 50 SAV N5 HN5 SING N N 51 SAV C16 H16 SING N N 52 SAV C19 H19 SING N N 53 SAV C19 H19A SING N N 54 SAV C19 H19B SING N N 55 # 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 SAV SMILES ACDLabs 10.04 "O(c1cc(cc(OC)c1OC)Nc2nccc(n2)Nc3ccc4c(c3)nnc4C)C" SAV SMILES_CANONICAL CACTVS 3.341 "COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC" SAV SMILES CACTVS 3.341 "COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC" SAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC" SAV SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC" SAV InChI InChI 1.03 "InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)" SAV InChIKey InChI 1.03 SQQAPOSROFWHIB-UHFFFAOYSA-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 SAV "SYSTEMATIC NAME" ACDLabs 10.04 "N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine" SAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(3-methyl-1H-indazol-6-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SAV "Create component" 2008-03-13 RCSB SAV "Modify aromatic_flag" 2011-06-04 RCSB SAV "Modify descriptor" 2011-06-04 RCSB #