data_70Y # _chem_comp.id 70Y _chem_comp.name "(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2015-02-13 _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 418.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70Y _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 4XX4 _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 70Y C25 C1 C 0 1 Y N N 37.334 57.010 46.951 5.354 2.492 -0.758 C25 70Y 1 70Y C26 C2 C 0 1 Y N N 37.506 55.645 46.847 6.304 3.271 -0.124 C26 70Y 2 70Y C27 C3 C 0 1 Y N N 38.197 54.975 47.832 6.948 2.794 1.002 C27 70Y 3 70Y C28 C4 C 0 1 Y N N 38.727 55.668 48.898 6.642 1.540 1.495 C28 70Y 4 70Y C31 C5 C 0 1 N N N 34.049 57.461 45.439 -6.895 1.466 0.326 C31 70Y 5 70Y C29 C6 C 0 1 Y N N 38.537 57.031 48.999 5.691 0.762 0.862 C29 70Y 6 70Y C24 C7 C 0 1 Y N N 37.833 57.725 48.030 5.048 1.237 -0.265 C24 70Y 7 70Y C23 C8 C 0 1 N N N 36.993 59.919 46.992 2.842 0.060 0.007 C23 70Y 8 70Y C22 C9 C 0 1 N N R 37.634 59.218 48.183 4.007 0.392 -0.953 C22 70Y 9 70Y C20 C10 C 0 1 N N N 39.302 60.373 46.961 3.386 -1.939 -1.043 C20 70Y 10 70Y C4 C11 C 0 1 N N N 34.625 59.897 42.215 -3.977 -0.912 0.338 C4 70Y 11 70Y C2 C12 C 0 1 N N S 32.847 59.258 43.980 -4.730 1.127 -0.874 C2 70Y 12 70Y C3 C13 C 0 1 N N N 33.626 58.888 42.728 -4.891 -0.389 -0.734 C3 70Y 13 70Y C11 C14 C 0 1 N N N 31.541 58.504 43.870 -5.359 1.595 -2.188 C11 70Y 14 70Y C17 C15 C 0 1 Y N N 38.899 62.850 43.552 -0.228 -3.796 0.157 C17 70Y 15 70Y C16 C16 C 0 1 Y N N 38.987 62.119 44.714 0.975 -3.229 -0.215 C16 70Y 16 70Y C15 C17 C 0 1 Y N N 37.925 61.344 45.144 1.219 -1.887 0.046 C15 70Y 17 70Y C14 C18 C 0 1 Y N N 36.746 61.346 44.406 0.251 -1.119 0.681 C14 70Y 18 70Y C12 C19 C 0 1 N N N 32.986 59.386 46.572 -5.257 3.344 0.150 C12 70Y 19 70Y N1 N1 N 0 1 N N N 32.498 60.668 43.914 -3.288 1.436 -0.874 N1 70Y 20 70Y N5 N2 N 0 1 N N N 34.391 61.204 42.604 -2.879 -0.253 0.737 N5 70Y 21 70Y C6 C20 C 0 1 N N N 33.141 61.569 43.089 -2.561 0.989 0.216 C6 70Y 22 70Y N7 N3 N 0 1 N N N 32.619 62.698 42.740 -1.610 1.713 0.734 N7 70Y 23 70Y O8 O1 O 0 1 N N N 35.552 59.531 41.505 -4.246 -1.969 0.868 O8 70Y 24 70Y C9 C21 C 0 1 N N N 35.417 62.196 42.383 -2.000 -0.860 1.740 C9 70Y 25 70Y C10 C22 C 0 1 N N N 33.623 58.922 45.276 -5.409 1.830 0.303 C10 70Y 26 70Y C13 C23 C 0 1 Y N N 36.639 62.096 43.242 -0.950 -1.692 1.051 C13 70Y 27 70Y C18 C24 C 0 1 Y N N 37.728 62.828 42.819 -1.192 -3.027 0.784 C18 70Y 28 70Y N19 N4 N 0 1 N N N 38.081 60.613 46.351 2.437 -1.310 -0.329 N19 70Y 29 70Y C21 C25 C 0 1 N N N 38.992 59.860 48.327 4.562 -1.016 -1.274 C21 70Y 30 70Y O30 O2 O 0 1 N N N 40.451 60.477 46.532 3.311 -3.082 -1.444 O30 70Y 31 70Y H1 H1 H 0 1 N N N 36.798 57.534 46.174 4.847 2.866 -1.635 H1 70Y 32 70Y H2 H2 H 0 1 N N N 37.103 55.107 46.002 6.544 4.251 -0.509 H2 70Y 33 70Y H3 H3 H 0 1 N N N 38.324 53.904 47.769 7.692 3.402 1.497 H3 70Y 34 70Y H4 H4 H 0 1 N N N 39.292 55.144 49.655 7.146 1.167 2.375 H4 70Y 35 70Y H5 H5 H 0 1 N N N 34.589 57.340 46.390 -7.379 1.966 1.165 H5 70Y 36 70Y H6 H6 H 0 1 N N N 33.157 56.817 45.440 -7.361 1.786 -0.606 H6 70Y 37 70Y H7 H7 H 0 1 N N N 34.707 57.176 44.605 -7.003 0.387 0.435 H7 70Y 38 70Y H8 H8 H 0 1 N N N 38.943 57.564 49.846 5.451 -0.219 1.247 H8 70Y 39 70Y H9 H9 H 0 1 N N N 36.223 60.629 47.328 3.180 0.110 1.042 H9 70Y 40 70Y H10 H10 H 0 1 N N N 36.542 59.186 46.307 2.014 0.750 -0.153 H10 70Y 41 70Y H11 H11 H 0 1 N N N 37.037 59.416 49.085 3.641 0.883 -1.855 H11 70Y 42 70Y H12 H12 H 0 1 N N N 32.896 58.707 41.925 -4.645 -0.867 -1.683 H12 70Y 43 70Y H13 H13 H 0 1 N N N 34.174 57.958 42.942 -5.923 -0.620 -0.473 H13 70Y 44 70Y H14 H14 H 0 1 N N N 30.916 58.722 44.748 -5.232 2.673 -2.288 H14 70Y 45 70Y H15 H15 H 0 1 N N N 31.013 58.817 42.957 -4.873 1.092 -3.023 H15 70Y 46 70Y H16 H16 H 0 1 N N N 31.744 57.424 43.824 -6.422 1.353 -2.187 H16 70Y 47 70Y H17 H17 H 0 1 N N N 39.740 63.438 43.215 -0.419 -4.840 -0.045 H17 70Y 48 70Y H18 H18 H 0 1 N N N 39.896 62.151 45.297 1.725 -3.829 -0.708 H18 70Y 49 70Y H19 H19 H 0 1 N N N 35.905 60.758 44.742 0.438 -0.076 0.886 H19 70Y 50 70Y H20 H20 H 0 1 N N N 33.623 59.093 47.420 -5.801 3.677 -0.734 H20 70Y 51 70Y H21 H21 H 0 1 N N N 32.878 60.481 46.556 -5.660 3.841 1.033 H21 70Y 52 70Y H22 H22 H 0 1 N N N 31.995 58.921 46.680 -4.201 3.595 0.043 H22 70Y 53 70Y H23 H23 H 0 1 N N N 31.756 61.002 44.495 -2.872 1.927 -1.599 H23 70Y 54 70Y H24 H24 H 0 1 N N N 31.710 62.829 43.137 -1.402 2.582 0.356 H24 70Y 55 70Y H25 H25 H 0 1 N N N 35.738 62.116 41.334 -1.518 -0.075 2.322 H25 70Y 56 70Y H26 H26 H 0 1 N N N 34.968 63.185 42.555 -2.589 -1.494 2.403 H26 70Y 57 70Y H27 H27 H 0 1 N N N 34.563 59.487 45.198 -4.942 1.510 1.235 H27 70Y 58 70Y H28 H28 H 0 1 N N N 37.665 63.393 41.901 -2.134 -3.471 1.070 H28 70Y 59 70Y H29 H29 H 0 1 N N N 39.741 59.120 48.645 4.891 -1.068 -2.312 H29 70Y 60 70Y H30 H30 H 0 1 N N N 38.959 60.684 49.055 5.381 -1.266 -0.600 H30 70Y 61 # 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 70Y O8 C4 DOUB N N 1 70Y C4 N5 SING N N 2 70Y C4 C3 SING N N 3 70Y C9 N5 SING N N 4 70Y C9 C13 SING N N 5 70Y N5 C6 SING N N 6 70Y C3 C2 SING N N 7 70Y N7 C6 DOUB N N 8 70Y C18 C13 DOUB Y N 9 70Y C18 C17 SING Y N 10 70Y C6 N1 SING N N 11 70Y C13 C14 SING Y N 12 70Y C17 C16 DOUB Y N 13 70Y C11 C2 SING N N 14 70Y N1 C2 SING N N 15 70Y C2 C10 SING N N 16 70Y C14 C15 DOUB Y N 17 70Y C16 C15 SING Y N 18 70Y C15 N19 SING N N 19 70Y C10 C31 SING N N 20 70Y C10 C12 SING N N 21 70Y N19 C20 SING N N 22 70Y N19 C23 SING N N 23 70Y O30 C20 DOUB N N 24 70Y C26 C25 DOUB Y N 25 70Y C26 C27 SING Y N 26 70Y C25 C24 SING Y N 27 70Y C20 C21 SING N N 28 70Y C23 C22 SING N N 29 70Y C27 C28 DOUB Y N 30 70Y C24 C22 SING N N 31 70Y C24 C29 DOUB Y N 32 70Y C22 C21 SING N N 33 70Y C28 C29 SING Y N 34 70Y C25 H1 SING N N 35 70Y C26 H2 SING N N 36 70Y C27 H3 SING N N 37 70Y C28 H4 SING N N 38 70Y C31 H5 SING N N 39 70Y C31 H6 SING N N 40 70Y C31 H7 SING N N 41 70Y C29 H8 SING N N 42 70Y C23 H9 SING N N 43 70Y C23 H10 SING N N 44 70Y C22 H11 SING N N 45 70Y C3 H12 SING N N 46 70Y C3 H13 SING N N 47 70Y C11 H14 SING N N 48 70Y C11 H15 SING N N 49 70Y C11 H16 SING N N 50 70Y C17 H17 SING N N 51 70Y C16 H18 SING N N 52 70Y C14 H19 SING N N 53 70Y C12 H20 SING N N 54 70Y C12 H21 SING N N 55 70Y C12 H22 SING N N 56 70Y N1 H23 SING N N 57 70Y N7 H24 SING N N 58 70Y C9 H25 SING N N 59 70Y C9 H26 SING N N 60 70Y C10 H27 SING N N 61 70Y C18 H28 SING N N 62 70Y C21 H29 SING N N 63 70Y C21 H30 SING N N 64 # 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 70Y SMILES ACDLabs 12.01 "O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4" 70Y InChI InChI 1.03 "InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1" 70Y InChIKey InChI 1.03 VBYHYTJHKFQNCE-CPJSRVTESA-N 70Y SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)C(=N)N1" 70Y SMILES CACTVS 3.385 "CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)N3C[CH](CC3=O)c4ccccc4)C(=N)N1" 70Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)N3C[C@H](CC3=O)c4ccccc4)(C)C(C)C" 70Y SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)N3CC(CC3=O)c4ccccc4)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 70Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one" 70Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(6S)-2-azanylidene-6-methyl-3-[[3-[(4R)-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]phenyl]methyl]-6-propan-2-yl-1,3-diazinan-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70Y "Create component" 2015-02-10 RCSB 70Y "Initial release" 2015-02-18 RCSB #