data_4T5 # _chem_comp.id 4T5 _chem_comp.name "N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-06-26 _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 327.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T5 _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 4ZY5 _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 4T5 N3 N1 N 0 1 Y N N 10.690 -11.964 -18.979 1.441 1.298 -0.031 N3 4T5 1 4T5 C4 C1 C 0 1 Y N N 11.793 -12.363 -18.364 0.233 1.838 0.028 C4 4T5 2 4T5 C6 C2 C 0 1 Y N N 12.917 -12.609 -20.370 1.079 3.967 -0.224 C6 4T5 3 4T5 C8 C3 C 0 1 N N N 10.509 -12.240 -16.280 -2.212 1.593 0.261 C8 4T5 4 4T5 C13 C4 C 0 1 N N N 11.896 -8.478 -14.650 -5.663 -0.928 -0.418 C13 4T5 5 4T5 C15 C5 C 0 1 N N N 11.696 -9.648 -13.686 -5.656 -0.034 0.823 C15 4T5 6 4T5 C24 C6 C 0 1 Y N N 7.831 -11.334 -19.080 2.943 -0.785 0.133 C24 4T5 7 4T5 C26 C7 C 0 1 N N N 6.137 -11.250 -16.436 1.309 -3.370 0.206 C26 4T5 8 4T5 C1 C8 C 0 1 Y N N 11.783 -12.199 -21.046 2.356 3.446 -0.291 C1 4T5 9 4T5 C2 C9 C 0 1 Y N N 10.641 -11.868 -20.302 2.517 2.062 -0.189 C2 4T5 10 4T5 N5 N2 N 0 1 Y N N 12.891 -12.680 -19.043 0.051 3.147 -0.066 N5 4T5 11 4T5 N7 N3 N 0 1 N N N 11.779 -12.439 -16.980 -0.867 1.014 0.193 N7 4T5 12 4T5 C9 C10 C 0 1 N N N 10.532 -10.932 -15.483 -3.239 0.474 0.444 C9 4T5 13 4T5 C11 C11 C 0 1 N N N 10.710 -9.739 -16.431 -3.246 -0.420 -0.798 C11 4T5 14 4T5 C12 C12 C 0 1 N N N 10.715 -8.438 -15.619 -4.274 -1.539 -0.615 C12 4T5 15 4T5 C16 C13 C 0 1 N N N 11.687 -10.957 -14.480 -4.628 1.085 0.640 C16 4T5 16 4T5 N17 N4 N 0 1 N N N 11.968 -7.229 -13.888 -6.649 -2.002 -0.243 N17 4T5 17 4T5 N18 N5 N 0 1 N N N 9.491 -11.454 -20.966 3.780 1.494 -0.251 N18 4T5 18 4T5 C19 C14 C 0 1 Y N N 8.250 -11.179 -20.381 3.940 0.127 -0.034 C19 4T5 19 4T5 N20 N6 N 0 1 Y N N 7.207 -10.674 -21.082 5.120 -0.540 0.051 N20 4T5 20 4T5 N22 N7 N 0 1 Y N N 6.134 -10.515 -20.205 4.833 -1.893 0.275 N22 4T5 21 4T5 C23 C15 C 0 1 Y N N 6.494 -10.908 -19.012 3.534 -2.036 0.324 C23 4T5 22 4T5 C25 C16 C 0 1 N N N 5.582 -10.879 -17.810 2.799 -3.332 0.553 C25 4T5 23 4T5 C27 C17 C 0 1 N N N 5.824 -9.786 -16.765 2.320 -4.100 -0.681 C27 4T5 24 4T5 H1 H1 H 0 1 N N N 13.813 -12.869 -20.914 0.921 5.033 -0.299 H1 4T5 25 4T5 H2 H2 H 0 1 N N N 9.693 -12.200 -17.016 -2.269 2.280 1.105 H2 4T5 26 4T5 H3 H3 H 0 1 N N N 10.341 -13.080 -15.591 -2.422 2.132 -0.662 H3 4T5 27 4T5 H4 H4 H 0 1 N N N 12.826 -8.630 -15.217 -5.925 -0.333 -1.293 H4 4T5 28 4T5 H5 H5 H 0 1 N N N 12.517 -9.667 -12.954 -6.646 0.401 0.963 H5 4T5 29 4T5 H6 H6 H 0 1 N N N 10.738 -9.531 -13.159 -5.394 -0.629 1.698 H6 4T5 30 4T5 H7 H7 H 0 1 N N N 8.422 -11.714 -18.260 1.883 -0.576 0.125 H7 4T5 31 4T5 H8 H8 H 0 1 N N N 5.509 -11.799 -15.719 0.661 -3.979 0.836 H8 4T5 32 4T5 H9 H9 H 0 1 N N N 7.182 -11.580 -16.336 0.861 -2.458 -0.188 H9 4T5 33 4T5 H10 H10 H 0 1 N N N 11.777 -12.135 -22.124 3.211 4.093 -0.421 H10 4T5 34 4T5 H11 H11 H 0 1 N N N 12.113 -13.348 -16.731 -0.748 0.054 0.263 H11 4T5 35 4T5 H12 H12 H 0 1 N N N 9.582 -10.823 -14.939 -2.977 -0.121 1.319 H12 4T5 36 4T5 H13 H13 H 0 1 N N N 9.881 -9.717 -17.153 -3.508 0.175 -1.672 H13 4T5 37 4T5 H14 H14 H 0 1 N N N 11.663 -9.838 -16.971 -2.257 -0.855 -0.937 H14 4T5 38 4T5 H15 H15 H 0 1 N N N 10.819 -7.578 -16.297 -4.011 -2.134 0.260 H15 4T5 39 4T5 H16 H16 H 0 1 N N N 9.775 -8.349 -15.055 -4.279 -2.176 -1.499 H16 4T5 40 4T5 H17 H17 H 0 1 N N N 11.557 -11.804 -13.790 -4.891 1.679 -0.235 H17 4T5 41 4T5 H18 H18 H 0 1 N N N 12.640 -11.066 -15.019 -4.624 1.722 1.525 H18 4T5 42 4T5 H19 H19 H 0 1 N N N 12.744 -7.267 -13.258 -6.673 -2.607 -1.050 H19 4T5 43 4T5 H21 H21 H 0 1 N N N 12.087 -6.461 -14.517 -6.465 -2.529 0.598 H21 4T5 44 4T5 H22 H22 H 0 1 N N N 9.558 -11.342 -21.957 4.552 2.048 -0.445 H22 4T5 45 4T5 H23 H23 H 0 1 N N N 7.206 -10.454 -22.057 6.005 -0.149 -0.030 H23 4T5 46 4T5 H24 H24 H 0 1 N N N 4.530 -11.145 -17.991 3.131 -3.916 1.411 H24 4T5 47 4T5 H25 H25 H 0 1 N N N 6.644 -9.065 -16.902 2.337 -5.189 -0.634 H25 4T5 48 4T5 H26 H26 H 0 1 N N N 4.971 -9.284 -16.285 2.536 -3.668 -1.658 H26 4T5 49 # 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 4T5 N20 C19 SING Y N 1 4T5 N20 N22 SING Y N 2 4T5 C1 C6 DOUB Y N 3 4T5 C1 C2 SING Y N 4 4T5 N18 C19 SING N N 5 4T5 N18 C2 SING N N 6 4T5 C19 C24 DOUB Y N 7 4T5 C6 N5 SING Y N 8 4T5 C2 N3 DOUB Y N 9 4T5 N22 C23 DOUB Y N 10 4T5 C24 C23 SING Y N 11 4T5 N5 C4 DOUB Y N 12 4T5 C23 C25 SING N N 13 4T5 N3 C4 SING Y N 14 4T5 C4 N7 SING N N 15 4T5 C25 C27 SING N N 16 4T5 C25 C26 SING N N 17 4T5 N7 C8 SING N N 18 4T5 C27 C26 SING N N 19 4T5 C11 C12 SING N N 20 4T5 C11 C9 SING N N 21 4T5 C8 C9 SING N N 22 4T5 C12 C13 SING N N 23 4T5 C9 C16 SING N N 24 4T5 C13 N17 SING N N 25 4T5 C13 C15 SING N N 26 4T5 C16 C15 SING N N 27 4T5 C6 H1 SING N N 28 4T5 C8 H2 SING N N 29 4T5 C8 H3 SING N N 30 4T5 C13 H4 SING N N 31 4T5 C15 H5 SING N N 32 4T5 C15 H6 SING N N 33 4T5 C24 H7 SING N N 34 4T5 C26 H8 SING N N 35 4T5 C26 H9 SING N N 36 4T5 C1 H10 SING N N 37 4T5 N7 H11 SING N N 38 4T5 C9 H12 SING N N 39 4T5 C11 H13 SING N N 40 4T5 C11 H14 SING N N 41 4T5 C12 H15 SING N N 42 4T5 C12 H16 SING N N 43 4T5 C16 H17 SING N N 44 4T5 C16 H18 SING N N 45 4T5 N17 H19 SING N N 46 4T5 N17 H21 SING N N 47 4T5 N18 H22 SING N N 48 4T5 N20 H23 SING N N 49 4T5 C25 H24 SING N N 50 4T5 C27 H25 SING N N 51 4T5 C27 H26 SING N N 52 # 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 4T5 SMILES ACDLabs 12.01 "n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4" 4T5 InChI InChI 1.03 "InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13-" 4T5 InChIKey InChI 1.03 TUBDCTXNBUJRCI-AULYBMBSSA-N 4T5 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2" 4T5 SMILES CACTVS 3.385 "N[CH]1CC[CH](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2" 4T5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N" 4T5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)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 4T5 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine" 4T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-[(4-azanylcyclohexyl)methyl]-N4-(3-cyclopropyl-1H-pyrazol-5-yl)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 4T5 "Create component" 2015-05-21 RCSB 4T5 "Initial release" 2015-07-01 RCSB #