data_70X # _chem_comp.id 70X _chem_comp.name "N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 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 392.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70X _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 4XX3 _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 70X C27 C1 C 0 1 Y N N 33.888 62.738 50.565 -8.427 0.205 1.274 C27 70X 1 70X C28 C2 C 0 1 Y N N 34.892 63.322 49.819 -7.501 1.029 1.887 C28 70X 2 70X C29 C3 C 0 1 Y N N 35.764 62.531 49.081 -6.321 1.344 1.240 C29 70X 3 70X C26 C4 C 0 1 Y N N 33.786 61.363 50.557 -8.169 -0.310 0.017 C26 70X 4 70X C25 C5 C 0 1 Y N N 34.661 60.581 49.823 -6.988 0.004 -0.630 C25 70X 5 70X C24 C6 C 0 1 Y N N 35.672 61.149 49.062 -6.066 0.834 -0.020 C24 70X 6 70X C23 C7 C 0 1 N N N 36.651 60.289 48.284 -4.779 1.178 -0.725 C23 70X 7 70X C14 C8 C 0 1 Y N N 36.403 61.660 42.785 0.760 -1.541 -0.772 C14 70X 8 70X C15 C9 C 0 1 Y N N 36.476 61.153 44.077 -0.200 -0.603 -1.097 C15 70X 9 70X C16 C10 C 0 1 Y N N 37.688 61.087 44.741 -1.484 -0.709 -0.561 C16 70X 10 70X C17 C11 C 0 1 Y N N 38.826 61.554 44.113 -1.789 -1.765 0.301 C17 70X 11 70X C18 C12 C 0 1 Y N N 38.761 62.051 42.822 -0.821 -2.695 0.617 C18 70X 12 70X C19 C13 C 0 1 Y N N 37.549 62.096 42.156 0.450 -2.584 0.082 C19 70X 13 70X C20 C14 C 0 1 N N N 37.821 60.561 46.116 -2.516 0.291 -0.904 C20 70X 14 70X N1 N1 N 0 1 N N N 32.191 60.145 43.578 3.675 1.500 0.327 N1 70X 15 70X C2 C15 C 0 1 N N S 32.644 58.777 43.665 4.883 0.914 0.934 C2 70X 16 70X C3 C16 C 0 1 N N N 33.384 58.459 42.379 4.511 -0.460 1.502 C3 70X 17 70X C4 C17 C 0 1 N N N 34.373 59.493 41.903 3.682 -1.224 0.509 C4 70X 18 70X N5 N2 N 0 1 N N N 34.127 60.776 42.334 2.985 -0.623 -0.467 N5 70X 19 70X C6 C18 C 0 1 N N N 32.892 61.117 42.895 3.043 0.745 -0.646 C6 70X 20 70X N7 N3 N 0 1 N N N 32.413 62.309 42.764 2.528 1.309 -1.700 N7 70X 21 70X O8 O1 O 0 1 N N N 35.307 59.167 41.184 3.644 -2.433 0.590 O8 70X 22 70X C9 C19 C 0 1 N N N 35.123 61.778 42.027 2.145 -1.431 -1.354 C9 70X 23 70X C10 C20 C 0 1 N N N 33.534 58.550 44.906 5.971 0.755 -0.130 C10 70X 24 70X C11 C21 C 0 1 N N N 31.382 57.932 43.646 5.389 1.819 2.059 C11 70X 25 70X C12 C22 C 0 1 N N N 32.974 59.056 46.220 6.334 2.129 -0.697 C12 70X 26 70X C13 C23 C 0 1 N N N 34.026 57.110 45.073 7.212 0.119 0.499 C13 70X 27 70X O21 O2 O 0 1 N N N 38.938 60.267 46.525 -2.248 1.209 -1.654 O21 70X 28 70X N22 N4 N 0 1 N N N 36.653 60.484 46.848 -3.756 0.186 -0.385 N22 70X 29 70X H1 H1 H 0 1 N N N 33.201 63.342 51.139 -9.349 -0.041 1.779 H1 70X 30 70X H2 H2 H 0 1 N N N 35.000 64.397 49.809 -7.701 1.427 2.871 H2 70X 31 70X H3 H3 H 0 1 N N N 36.540 63.010 48.502 -5.598 1.988 1.718 H3 70X 32 70X H4 H4 H 0 1 N N N 33.008 60.887 51.135 -8.890 -0.957 -0.460 H4 70X 33 70X H5 H5 H 0 1 N N N 34.554 59.506 49.843 -6.787 -0.398 -1.612 H5 70X 34 70X H6 H6 H 0 1 N N N 36.407 59.235 48.482 -4.944 1.175 -1.803 H6 70X 35 70X H7 H7 H 0 1 N N N 37.663 60.507 48.656 -4.445 2.167 -0.411 H7 70X 36 70X H8 H8 H 0 1 N N N 35.578 60.807 44.567 0.043 0.211 -1.763 H8 70X 37 70X H9 H9 H 0 1 N N N 39.773 61.531 44.632 -2.781 -1.852 0.719 H9 70X 38 70X H10 H10 H 0 1 N N N 39.658 62.404 42.334 -1.056 -3.511 1.283 H10 70X 39 70X H11 H11 H 0 1 N N N 37.501 62.472 41.145 1.205 -3.315 0.333 H11 70X 40 70X H12 H12 H 0 1 N N N 32.634 58.323 41.586 5.421 -1.019 1.719 H12 70X 41 70X H13 H13 H 0 1 N N N 33.931 57.517 42.532 3.940 -0.328 2.420 H13 70X 42 70X H14 H14 H 0 1 N N N 31.520 62.404 43.204 2.578 2.271 -1.809 H14 70X 43 70X H16 H16 H 0 1 N N N 35.356 61.708 40.954 2.576 -2.427 -1.456 H16 70X 44 70X H17 H17 H 0 1 N N N 34.690 62.765 42.244 2.091 -0.957 -2.335 H17 70X 45 70X H18 H18 H 0 1 N N N 34.440 59.147 44.724 5.603 0.117 -0.933 H18 70X 46 70X H19 H19 H 0 1 N N N 30.800 58.121 44.560 4.615 1.919 2.820 H19 70X 47 70X H20 H20 H 0 1 N N N 30.778 58.196 42.765 6.282 1.381 2.504 H20 70X 48 70X H21 H21 H 0 1 N N N 31.654 56.867 43.598 5.630 2.802 1.654 H21 70X 49 70X H22 H22 H 0 1 N N N 33.687 58.842 47.030 6.788 2.737 0.087 H22 70X 50 70X H23 H23 H 0 1 N N N 32.809 60.142 46.154 7.041 2.009 -1.518 H23 70X 51 70X H24 H24 H 0 1 N N N 32.019 58.552 46.430 5.433 2.621 -1.062 H24 70X 52 70X H25 H25 H 0 1 N N N 34.649 57.037 45.976 6.953 -0.860 0.903 H25 70X 53 70X H26 H26 H 0 1 N N N 33.162 56.436 45.169 7.987 0.006 -0.259 H26 70X 54 70X H27 H27 H 0 1 N N N 34.620 56.821 44.193 7.580 0.757 1.303 H27 70X 55 70X H28 H28 H 0 1 N N N 35.778 60.566 46.371 -3.970 -0.546 0.213 H28 70X 56 70X H29 H29 H 0 1 N N N 31.336 60.398 44.030 3.338 2.369 0.599 H29 70X 57 # 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 70X O8 C4 DOUB N N 1 70X C4 N5 SING N N 2 70X C4 C3 SING N N 3 70X C9 N5 SING N N 4 70X C9 C14 SING N N 5 70X C19 C14 DOUB Y N 6 70X C19 C18 SING Y N 7 70X N5 C6 SING N N 8 70X C3 C2 SING N N 9 70X N7 C6 DOUB N N 10 70X C14 C15 SING Y N 11 70X C18 C17 DOUB Y N 12 70X C6 N1 SING N N 13 70X N1 C2 SING N N 14 70X C11 C2 SING N N 15 70X C2 C10 SING N N 16 70X C15 C16 DOUB Y N 17 70X C17 C16 SING Y N 18 70X C16 C20 SING N N 19 70X C10 C13 SING N N 20 70X C10 C12 SING N N 21 70X C20 O21 DOUB N N 22 70X C20 N22 SING N N 23 70X N22 C23 SING N N 24 70X C23 C24 SING N N 25 70X C24 C29 DOUB Y N 26 70X C24 C25 SING Y N 27 70X C29 C28 SING Y N 28 70X C28 C27 DOUB Y N 29 70X C25 C26 DOUB Y N 30 70X C26 C27 SING Y N 31 70X C27 H1 SING N N 32 70X C28 H2 SING N N 33 70X C29 H3 SING N N 34 70X C26 H4 SING N N 35 70X C25 H5 SING N N 36 70X C23 H6 SING N N 37 70X C23 H7 SING N N 38 70X C15 H8 SING N N 39 70X C17 H9 SING N N 40 70X C18 H10 SING N N 41 70X C19 H11 SING N N 42 70X C3 H12 SING N N 43 70X C3 H13 SING N N 44 70X N7 H14 SING N N 45 70X C9 H16 SING N N 46 70X C9 H17 SING N N 47 70X C10 H18 SING N N 48 70X C11 H19 SING N N 49 70X C11 H20 SING N N 50 70X C11 H21 SING N N 51 70X C12 H22 SING N N 52 70X C12 H23 SING N N 53 70X C12 H24 SING N N 54 70X C13 H25 SING N N 55 70X C13 H26 SING N N 56 70X C13 H27 SING N N 57 70X N22 H28 SING N N 58 70X N1 H29 SING N N 59 # 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 70X SMILES ACDLabs 12.01 "O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C" 70X InChI InChI 1.03 "InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1" 70X InChIKey InChI 1.03 OFTSPVADFMQIGQ-QHCPKHFHSA-N 70X SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1" 70X SMILES CACTVS 3.385 "CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1" 70X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C" 70X SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)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 70X "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide" 70X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[(4S)-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]methyl]-N-(phenylmethyl)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 70X "Create component" 2015-02-10 RCSB 70X "Initial release" 2015-02-18 RCSB #