data_43T # _chem_comp.id 43T _chem_comp.name "3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-30 _chem_comp.pdbx_modified_date 2015-02-20 _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 424.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43T _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 4S1G _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 43T C1 C1 C 0 1 N N N 54.324 93.964 67.774 4.408 1.490 0.839 C1 43T 1 43T C2 C2 C 0 1 N N N 54.789 93.410 69.097 3.391 0.611 1.525 C2 43T 2 43T N3 N3 N 0 1 N N N 53.864 92.691 69.843 3.329 -0.698 1.205 N3 43T 3 43T C4 C4 C 0 1 N N N 52.524 92.643 69.487 4.196 -1.223 0.270 C4 43T 4 43T N5 N5 N 0 1 N N N 52.174 93.007 68.203 4.815 -0.464 -0.580 N5 43T 5 43T C6 C6 C 0 1 N N S 53.132 93.265 67.131 4.620 0.986 -0.590 C6 43T 6 43T C7 C7 C 0 1 N N N 52.436 94.258 66.218 3.393 1.329 -1.438 C7 43T 7 43T C8 C8 C 0 1 N N N 53.542 91.972 66.391 5.855 1.661 -1.190 C8 43T 8 43T N9 N9 N 0 1 N N N 51.637 92.271 70.351 4.408 -2.581 0.237 N9 43T 9 43T C10 C10 C 0 1 N N N 54.310 92.142 71.116 2.340 -1.563 1.853 C10 43T 10 43T O11 O11 O 0 1 N N N 55.932 93.614 69.475 2.639 1.076 2.354 O11 43T 11 43T C12 C12 C 0 1 N N N 54.377 92.151 65.142 5.997 1.253 -2.658 C12 43T 12 43T C13 C13 C 0 1 N N N 52.406 91.010 66.070 5.703 3.180 -1.094 C13 43T 13 43T C14 C14 C 0 1 Y N N 55.280 91.009 71.016 1.067 -1.564 1.045 C14 43T 14 43T C15 C15 C 0 1 Y N N 55.226 90.115 69.957 0.087 -0.627 1.304 C15 43T 15 43T C16 C16 C 0 1 Y N N 56.118 89.061 69.896 -1.090 -0.628 0.556 C16 43T 16 43T C17 C17 C 0 1 Y N N 57.054 88.890 70.894 -1.270 -1.577 -0.452 C17 43T 17 43T C18 C18 C 0 1 Y N N 57.108 89.774 71.947 -0.281 -2.509 -0.702 C18 43T 18 43T C19 C19 C 0 1 Y N N 56.228 90.840 72.012 0.888 -2.499 0.042 C19 43T 19 43T F20 F20 F 0 1 N N N 58.039 89.545 72.893 -0.452 -3.429 -1.676 F20 43T 20 43T C21 C21 C 0 1 N N N 56.127 88.063 68.817 -2.144 0.372 0.830 C21 43T 21 43T O22 O22 O 0 1 N N N 57.177 87.477 68.594 -1.986 1.197 1.708 O22 43T 22 43T N23 N23 N 0 1 N N N 54.935 87.828 68.164 -3.281 0.370 0.105 N23 43T 23 43T C24 C24 C 0 1 N N S 54.854 87.010 66.965 -4.325 1.361 0.377 C24 43T 24 43T C25 C25 C 0 1 Y N N 55.699 87.476 65.799 -5.659 0.821 -0.071 C25 43T 25 43T C26 C26 C 0 1 Y N N 56.269 86.537 64.957 -6.786 1.041 0.698 C26 43T 26 43T C27 C27 C 0 1 Y N N 57.051 86.906 63.880 -8.010 0.545 0.288 C27 43T 27 43T C28 C28 C 0 1 Y N N 57.275 88.240 63.630 -8.106 -0.171 -0.891 C28 43T 28 43T C29 C29 C 0 1 Y N N 56.711 89.197 64.454 -6.978 -0.391 -1.660 C29 43T 29 43T C30 C30 C 0 1 Y N N 55.927 88.814 65.529 -5.755 0.110 -1.252 C30 43T 30 43T C31 C31 C 0 1 N N N 53.413 86.847 66.528 -4.015 2.650 -0.387 C31 43T 31 43T H1 H1 H 0 1 N N N 55.167 93.904 67.070 4.044 2.517 0.813 H1 43T 32 43T H2 H2 H 0 1 N N N 54.051 95.018 67.929 5.351 1.451 1.384 H2 43T 33 43T H3 H3 H 0 1 N N N 52.166 95.157 66.791 3.251 2.409 -1.451 H3 43T 34 43T H4 H4 H 0 1 N N N 53.112 94.537 65.396 3.543 0.970 -2.456 H4 43T 35 43T H5 H5 H 0 1 N N N 51.525 93.800 65.804 2.511 0.851 -1.011 H5 43T 36 43T H6 H6 H 0 1 N N N 54.188 91.431 67.098 6.743 1.349 -0.639 H6 43T 37 43T H7 H7 H 0 1 N N N 50.671 92.242 70.095 3.951 -3.158 0.868 H7 43T 38 43T H8 H8 H 0 1 N N N 51.917 92.012 71.275 5.016 -2.961 -0.416 H8 43T 39 43T H9 H9 H 0 1 N N N 54.790 92.951 71.686 2.731 -2.578 1.916 H9 43T 40 43T H10 H10 H 0 1 N N N 53.424 91.784 71.661 2.133 -1.190 2.856 H10 43T 41 43T H11 H11 H 0 1 N N N 55.206 92.844 65.350 5.109 1.565 -3.209 H11 43T 42 43T H12 H12 H 0 1 N N N 54.783 91.177 64.830 6.877 1.734 -3.085 H12 43T 43 43T H13 H13 H 0 1 N N N 53.750 92.562 64.337 6.105 0.171 -2.726 H13 43T 44 43T H14 H14 H 0 1 N N N 51.784 90.864 66.966 5.602 3.470 -0.049 H14 43T 45 43T H15 H15 H 0 1 N N N 51.790 91.428 65.260 6.584 3.661 -1.521 H15 43T 46 43T H16 H16 H 0 1 N N N 52.823 90.043 65.752 4.816 3.492 -1.645 H16 43T 47 43T H17 H17 H 0 1 N N N 54.487 90.242 69.180 0.231 0.104 2.086 H17 43T 48 43T H18 H18 H 0 1 N N N 57.745 88.061 70.849 -2.180 -1.582 -1.034 H18 43T 49 43T H19 H19 H 0 1 N N N 56.280 91.537 72.835 1.660 -3.226 -0.159 H19 43T 50 43T H20 H20 H 0 1 N N N 54.097 88.235 68.528 -3.407 -0.289 -0.596 H20 43T 51 43T H21 H21 H 0 1 N N N 55.215 86.006 67.231 -4.358 1.570 1.446 H21 43T 52 43T H22 H22 H 0 1 N N N 56.098 85.488 65.147 -6.712 1.600 1.619 H22 43T 53 43T H23 H23 H 0 1 N N N 57.484 86.152 63.239 -8.891 0.716 0.888 H23 43T 54 43T H24 H24 H 0 1 N N N 57.889 88.539 62.793 -9.061 -0.559 -1.211 H24 43T 55 43T H25 H25 H 0 1 N N N 56.882 90.245 64.258 -7.053 -0.951 -2.580 H25 43T 56 43T H26 H26 H 0 1 N N N 55.488 89.569 66.165 -4.874 -0.062 -1.853 H26 43T 57 43T H27 H27 H 0 1 N N N 52.807 86.508 67.381 -4.792 3.388 -0.185 H27 43T 58 43T H28 H28 H 0 1 N N N 53.029 87.812 66.165 -3.050 3.041 -0.063 H28 43T 59 43T H29 H29 H 0 1 N N N 53.357 86.103 65.720 -3.982 2.440 -1.456 H29 43T 60 # 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 43T C28 C27 DOUB Y N 1 43T C28 C29 SING Y N 2 43T C27 C26 SING Y N 3 43T C29 C30 DOUB Y N 4 43T C26 C25 DOUB Y N 5 43T C12 C8 SING N N 6 43T C30 C25 SING Y N 7 43T C25 C24 SING N N 8 43T C13 C8 SING N N 9 43T C7 C6 SING N N 10 43T C8 C6 SING N N 11 43T C31 C24 SING N N 12 43T C24 N23 SING N N 13 43T C6 C1 SING N N 14 43T C6 N5 SING N N 15 43T C1 C2 SING N N 16 43T N23 C21 SING N N 17 43T N5 C4 DOUB N N 18 43T O22 C21 DOUB N N 19 43T C21 C16 SING N N 20 43T C2 O11 DOUB N N 21 43T C2 N3 SING N N 22 43T C4 N3 SING N N 23 43T C4 N9 SING N N 24 43T N3 C10 SING N N 25 43T C16 C15 DOUB Y N 26 43T C16 C17 SING Y N 27 43T C15 C14 SING Y N 28 43T C17 C18 DOUB Y N 29 43T C14 C10 SING N N 30 43T C14 C19 DOUB Y N 31 43T C18 C19 SING Y N 32 43T C18 F20 SING N N 33 43T C1 H1 SING N N 34 43T C1 H2 SING N N 35 43T C7 H3 SING N N 36 43T C7 H4 SING N N 37 43T C7 H5 SING N N 38 43T C8 H6 SING N N 39 43T N9 H7 SING N N 40 43T N9 H8 SING N N 41 43T C10 H9 SING N N 42 43T C10 H10 SING N N 43 43T C12 H11 SING N N 44 43T C12 H12 SING N N 45 43T C12 H13 SING N N 46 43T C13 H14 SING N N 47 43T C13 H15 SING N N 48 43T C13 H16 SING N N 49 43T C15 H17 SING N N 50 43T C17 H18 SING N N 51 43T C19 H19 SING N N 52 43T N23 H20 SING N N 53 43T C24 H21 SING N N 54 43T C26 H22 SING N N 55 43T C27 H23 SING N N 56 43T C28 H24 SING N N 57 43T C29 H25 SING N N 58 43T C30 H26 SING N N 59 43T C31 H27 SING N N 60 43T C31 H28 SING N N 61 43T C31 H29 SING N N 62 # 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 43T SMILES ACDLabs 12.01 "O=C(NC(c1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C)C(C)C)N" 43T InChI InChI 1.03 "InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1" 43T InChIKey InChI 1.03 PGSGWIDQXZCHJL-FYSMJZIKSA-N 43T SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N" 43T SMILES CACTVS 3.385 "CC(C)[C]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[CH](C)c3ccccc3)C(=N1)N" 43T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)F)CN3C(=O)C[C@@](N=C3N)(C)C(C)C" 43T SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1(CC(=O)N(C(=N1)N)Cc2cc(cc(c2)F)C(=O)NC(C)c3ccccc3)C" # 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 43T "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide" 43T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[(4S)-2-azanyl-4-methyl-6-oxidanylidene-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-5-fluoranyl-N-[(1S)-1-phenylethyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 43T "Create component" 2015-01-30 RCSB 43T "Initial release" 2015-02-25 RCSB #