data_4DJ # _chem_comp.id 4DJ _chem_comp.name "3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2015-09-25 _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 414.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DJ _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 4YJR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4DJ C01 C1 C 0 1 N N N 40.928 40.327 32.149 8.208 -0.611 -1.026 C01 4DJ 1 4DJ N05 N1 N 0 1 Y N N 39.691 39.568 32.036 7.077 -0.002 -0.321 N05 4DJ 2 4DJ N06 N2 N 0 1 Y N N 39.587 38.532 31.135 7.154 1.100 0.537 N06 4DJ 3 4DJ C07 C2 C 0 1 Y N N 38.363 38.074 31.265 5.972 1.390 1.000 C07 4DJ 4 4DJ C09 C3 C 0 1 Y N N 37.622 38.809 32.220 5.024 0.437 0.433 C09 4DJ 5 4DJ C10 C4 C 0 1 Y N N 36.333 38.748 32.759 3.643 0.250 0.558 C10 4DJ 6 4DJ C12 C5 C 0 1 Y N N 35.967 39.680 33.725 3.031 -0.777 -0.134 C12 4DJ 7 4DJ N13 N3 N 0 1 N N N 34.706 39.672 34.348 1.649 -0.971 -0.015 N13 4DJ 8 4DJ C15 C6 C 0 1 Y N N 33.504 39.250 33.889 0.811 0.116 0.171 C15 4DJ 9 4DJ N16 N4 N 0 1 Y N N 32.504 39.332 34.776 1.319 1.339 0.129 N16 4DJ 10 4DJ C17 C7 C 0 1 Y N N 31.316 38.875 34.354 0.549 2.403 0.302 C17 4DJ 11 4DJ C19 C8 C 0 1 Y N N 31.102 38.341 33.110 -0.802 2.230 0.530 C19 4DJ 12 4DJ C21 C9 C 0 1 Y N N 32.199 38.341 32.256 -1.309 0.929 0.569 C21 4DJ 13 4DJ N22 N5 N 0 1 Y N N 33.408 38.758 32.648 -0.480 -0.093 0.381 N22 4DJ 14 4DJ N23 N6 N 0 1 N N N 32.072 37.929 30.925 -2.660 0.707 0.789 N23 4DJ 15 4DJ C24 C10 C 0 1 N N N 33.240 37.922 30.041 -3.582 1.841 0.885 C24 4DJ 16 4DJ C27 C11 C 0 1 N N N 34.013 36.619 30.128 -4.125 2.176 -0.506 C27 4DJ 17 4DJ C30 C12 C 0 1 N N N 35.205 36.655 29.203 -5.089 3.361 -0.406 C30 4DJ 18 4DJ O33 O1 O 0 1 N N N 35.839 35.466 29.035 -5.596 3.674 -1.704 O33 4DJ 19 4DJ C35 C13 C 0 1 Y N N 30.920 37.324 30.368 -3.141 -0.596 0.918 C35 4DJ 20 4DJ C36 C14 C 0 1 Y N N 30.168 37.980 29.402 -3.203 -1.194 2.162 C36 4DJ 21 4DJ C38 C15 C 0 1 Y N N 29.091 37.352 28.804 -3.686 -2.488 2.298 C38 4DJ 22 4DJ C40 C16 C 0 1 Y N N 28.693 36.087 29.199 -4.111 -3.198 1.198 C40 4DJ 23 4DJ C42 C17 C 0 1 Y N N 29.419 35.448 30.195 -4.060 -2.618 -0.068 C42 4DJ 24 4DJ N43 N7 N 0 1 Y N N 29.276 34.228 30.786 -4.400 -3.054 -1.323 N43 4DJ 25 4DJ N45 N8 N 0 1 Y N N 30.222 34.015 31.745 -4.124 -2.024 -2.230 N45 4DJ 26 4DJ C46 C18 C 0 1 Y N N 30.972 35.099 31.758 -3.639 -0.997 -1.594 C46 4DJ 27 4DJ C48 C19 C 0 1 Y N N 30.542 36.037 30.798 -3.572 -1.308 -0.216 C48 4DJ 28 4DJ C49 C20 C 0 1 Y N N 36.891 40.609 34.209 3.783 -1.622 -0.951 C49 4DJ 29 4DJ C51 C21 C 0 1 Y N N 38.172 40.661 33.699 5.131 -1.450 -1.081 C51 4DJ 30 4DJ C53 C22 C 0 1 Y N N 38.525 39.754 32.716 5.772 -0.418 -0.399 C53 4DJ 31 4DJ H02 H1 H 0 1 N N N 41.668 39.931 31.438 8.334 -0.128 -1.995 H02 4DJ 32 4DJ H04 H2 H 0 1 N N N 40.731 41.385 31.922 9.115 -0.484 -0.436 H04 4DJ 33 4DJ H03 H3 H 0 1 N N N 41.320 40.238 33.173 8.015 -1.674 -1.172 H03 4DJ 34 4DJ H08 H4 H 0 1 N N N 37.969 37.236 30.709 5.735 2.193 1.682 H08 4DJ 35 4DJ H11 H5 H 0 1 N N N 35.635 37.992 32.432 3.060 0.903 1.190 H11 4DJ 36 4DJ H14 H6 H 0 1 N N N 34.695 40.036 35.279 1.279 -1.866 -0.063 H14 4DJ 37 4DJ H18 H7 H 0 1 N N N 30.479 38.931 35.034 0.974 3.395 0.266 H18 4DJ 38 4DJ H20 H8 H 0 1 N N N 30.142 37.945 32.812 -1.451 3.080 0.674 H20 4DJ 39 4DJ H26 H9 H 0 1 N N N 33.906 38.749 30.327 -4.410 1.582 1.545 H26 4DJ 40 4DJ H25 H10 H 0 1 N N N 32.901 38.065 29.004 -3.054 2.706 1.286 H25 4DJ 41 4DJ H28 H11 H 0 1 N N N 33.355 35.786 29.839 -3.298 2.436 -1.166 H28 4DJ 42 4DJ H29 H12 H 0 1 N N N 34.360 36.471 31.161 -4.654 1.312 -0.908 H29 4DJ 43 4DJ H32 H13 H 0 1 N N N 35.931 37.374 29.610 -5.916 3.102 0.255 H32 4DJ 44 4DJ H31 H14 H 0 1 N N N 34.861 37.000 28.217 -4.560 4.226 -0.004 H31 4DJ 45 4DJ H34 H15 H 0 1 N N N 36.572 35.579 28.442 -6.214 4.417 -1.717 H34 4DJ 46 4DJ H37 H16 H 0 1 N N N 30.427 38.989 29.116 -2.872 -0.650 3.035 H37 4DJ 47 4DJ H39 H17 H 0 1 N N N 28.552 37.857 28.016 -3.728 -2.943 3.277 H39 4DJ 48 4DJ H41 H18 H 0 1 N N N 27.839 35.608 28.744 -4.485 -4.204 1.317 H41 4DJ 49 4DJ H44 H19 H 0 1 N N N 28.564 33.569 30.545 -4.767 -3.924 -1.544 H44 4DJ 50 4DJ H47 H20 H 0 1 N N N 31.811 35.249 32.421 -3.339 -0.062 -2.045 H47 4DJ 51 4DJ H50 H21 H 0 1 N N N 36.599 41.294 34.991 3.293 -2.422 -1.487 H50 4DJ 52 4DJ H52 H22 H 0 1 N N N 38.881 41.392 34.058 5.700 -2.111 -1.717 H52 4DJ 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 4DJ C38 C40 DOUB Y N 1 4DJ C38 C36 SING Y N 2 4DJ O33 C30 SING N N 3 4DJ C40 C42 SING Y N 4 4DJ C30 C27 SING N N 5 4DJ C36 C35 DOUB Y N 6 4DJ C24 C27 SING N N 7 4DJ C24 N23 SING N N 8 4DJ C42 N43 SING Y N 9 4DJ C42 C48 DOUB Y N 10 4DJ C35 C48 SING Y N 11 4DJ C35 N23 SING N N 12 4DJ N43 N45 SING Y N 13 4DJ C48 C46 SING Y N 14 4DJ N23 C21 SING N N 15 4DJ N06 C07 DOUB Y N 16 4DJ N06 N05 SING Y N 17 4DJ C07 C09 SING Y N 18 4DJ N45 C46 DOUB Y N 19 4DJ N05 C01 SING N N 20 4DJ N05 C53 SING Y N 21 4DJ C09 C53 DOUB Y N 22 4DJ C09 C10 SING Y N 23 4DJ C21 N22 DOUB Y N 24 4DJ C21 C19 SING Y N 25 4DJ N22 C15 SING Y N 26 4DJ C53 C51 SING Y N 27 4DJ C10 C12 DOUB Y N 28 4DJ C19 C17 DOUB Y N 29 4DJ C51 C49 DOUB Y N 30 4DJ C12 C49 SING Y N 31 4DJ C12 N13 SING N N 32 4DJ C15 N13 SING N N 33 4DJ C15 N16 DOUB Y N 34 4DJ C17 N16 SING Y N 35 4DJ C01 H02 SING N N 36 4DJ C01 H04 SING N N 37 4DJ C01 H03 SING N N 38 4DJ C07 H08 SING N N 39 4DJ C10 H11 SING N N 40 4DJ N13 H14 SING N N 41 4DJ C17 H18 SING N N 42 4DJ C19 H20 SING N N 43 4DJ C24 H26 SING N N 44 4DJ C24 H25 SING N N 45 4DJ C27 H28 SING N N 46 4DJ C27 H29 SING N N 47 4DJ C30 H32 SING N N 48 4DJ C30 H31 SING N N 49 4DJ O33 H34 SING N N 50 4DJ C36 H37 SING N N 51 4DJ C38 H39 SING N N 52 4DJ C40 H41 SING N N 53 4DJ N43 H44 SING N N 54 4DJ C46 H47 SING N N 55 4DJ C49 H50 SING N N 56 4DJ C51 H52 SING N N 57 # 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 4DJ SMILES ACDLabs 12.01 "Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5" 4DJ InChI InChI 1.03 "InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)" 4DJ InChIKey InChI 1.03 VKBDFJNINXDOJC-UHFFFAOYSA-N 4DJ SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12" 4DJ SMILES CACTVS 3.385 "Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12" 4DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5" 4DJ SMILES "OpenEye OEToolkits" 1.9.2 "Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5" # 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 4DJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol" 4DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DJ "Create component" 2015-03-04 EBI 4DJ "Initial release" 2015-09-30 RCSB #