data_J63 # _chem_comp.id J63 _chem_comp.name "1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2017-06-23 _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 386.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J63 _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 5TUQ _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 J63 O01 O1 O 0 1 N N N 53.887 -27.094 33.361 1.913 -3.503 -0.687 O01 J63 1 J63 C02 C1 C 0 1 N N N 52.900 -27.628 33.736 1.337 -2.567 -0.162 C02 J63 2 J63 C03 C2 C 0 1 N N N 52.464 -27.496 35.164 1.469 -1.260 -0.691 C03 J63 3 J63 C04 C3 C 0 1 N N N 53.427 -26.624 36.026 2.322 -1.011 -1.909 C04 J63 4 J63 C05 C4 C 0 1 N N N 53.660 -25.250 35.407 3.722 -1.583 -1.676 C05 J63 5 J63 C06 C5 C 0 1 N N N 53.121 -26.470 37.520 1.688 -1.692 -3.123 C06 J63 6 J63 C07 C6 C 0 1 N N N 51.170 -28.200 35.609 0.820 -0.240 -0.090 C07 J63 7 J63 C08 C7 C 0 1 N N N 50.550 -28.188 37.048 0.943 1.160 -0.633 C08 J63 8 J63 C09 C8 C 0 1 N N N 49.312 -27.228 37.160 1.991 1.930 0.173 C09 J63 9 J63 C10 C9 C 0 1 N N N 48.525 -27.705 38.388 3.369 1.304 -0.051 C10 J63 10 J63 C11 C10 C 0 1 N N N 47.268 -26.874 38.651 4.416 2.074 0.756 C11 J63 11 J63 C12 C11 C 0 1 N N N 47.584 -25.378 38.693 4.439 3.534 0.300 C12 J63 12 J63 C13 C12 C 0 1 N N N 48.403 -24.904 37.484 3.061 4.160 0.524 C13 J63 13 J63 C14 C13 C 0 1 N N N 49.675 -25.742 37.308 2.013 3.391 -0.282 C14 J63 14 J63 N15 N1 N 0 1 N N N 50.422 -28.978 34.615 0.050 -0.484 1.014 N15 J63 15 J63 C16 C14 C 0 1 N N N 49.172 -29.707 34.975 -0.655 0.623 1.666 C16 J63 16 J63 O17 O2 O 0 1 N N N 49.614 -31.021 35.317 -1.813 0.966 0.903 O17 J63 17 J63 C18 C15 C 0 1 N N N 49.448 -31.972 34.276 -2.913 0.072 1.083 C18 J63 18 J63 C19 C16 C 0 1 Y N N 50.526 -33.084 34.402 -4.032 0.458 0.151 C19 J63 19 J63 C20 C17 C 0 1 Y N N 51.584 -33.134 33.521 -4.993 1.363 0.562 C20 J63 20 J63 C21 C18 C 0 1 Y N N 52.538 -34.146 33.640 -6.020 1.718 -0.293 C21 J63 21 J63 C22 C19 C 0 1 Y N N 52.429 -35.088 34.643 -6.086 1.168 -1.559 C22 J63 22 J63 C23 C20 C 0 1 Y N N 51.371 -35.033 35.526 -5.124 0.263 -1.971 C23 J63 23 J63 C24 C21 C 0 1 Y N N 50.420 -34.029 35.400 -4.095 -0.088 -1.117 C24 J63 24 J63 C25 C22 C 0 1 N N N 50.890 -29.091 33.212 -0.067 -1.730 1.507 C25 J63 25 J63 N26 N2 N 0 1 N N N 52.129 -28.414 32.767 0.564 -2.766 0.924 N26 J63 26 J63 O27 O3 O 0 1 N N N 52.542 -28.536 31.420 0.426 -4.069 1.462 O27 J63 27 J63 O28 O4 O 0 1 N N N 50.276 -29.714 32.438 -0.756 -1.924 2.490 O28 J63 28 J63 H041 H1 H 0 0 N N N 54.399 -27.136 35.978 2.392 0.061 -2.090 H041 J63 29 J63 H051 H2 H 0 0 N N N 54.343 -24.671 36.046 3.663 -2.669 -1.603 H051 J63 30 J63 H052 H3 H 0 0 N N N 54.105 -25.369 34.408 4.368 -1.310 -2.510 H052 J63 31 J63 H053 H4 H 0 0 N N N 52.700 -24.719 35.320 4.131 -1.177 -0.751 H053 J63 32 J63 H061 H5 H 0 0 N N N 53.885 -25.831 37.987 0.690 -1.285 -3.289 H061 J63 33 J63 H063 H6 H 0 0 N N N 52.130 -26.009 37.646 2.304 -1.512 -4.004 H063 J63 34 J63 H062 H7 H 0 0 N N N 53.128 -27.460 37.999 1.617 -2.765 -2.942 H062 J63 35 J63 H082 H8 H 0 0 N N N 50.229 -29.209 37.303 1.248 1.119 -1.679 H082 J63 36 J63 H081 H9 H 0 0 N N N 51.319 -27.857 37.761 -0.019 1.666 -0.555 H081 J63 37 J63 H091 H10 H 0 0 N N N 48.688 -27.356 36.263 1.739 1.884 1.233 H091 J63 38 J63 H101 H11 H 0 0 N N N 48.226 -28.752 38.228 3.352 0.264 0.273 H101 J63 39 J63 H102 H12 H 0 0 N N N 49.179 -27.641 39.270 3.620 1.350 -1.111 H102 J63 40 J63 H112 H13 H 0 0 N N N 46.540 -27.063 37.848 4.165 2.028 1.815 H112 J63 41 J63 H111 H14 H 0 0 N N N 46.836 -27.175 39.617 5.398 1.628 0.595 H111 J63 42 J63 H122 H15 H 0 0 N N N 48.156 -25.166 39.609 5.185 4.083 0.874 H122 J63 43 J63 H121 H16 H 0 0 N N N 46.636 -24.820 38.715 4.690 3.580 -0.760 H121 J63 44 J63 H131 H17 H 0 0 N N N 48.685 -23.851 37.633 2.809 4.114 1.584 H131 J63 45 J63 H132 H18 H 0 0 N N N 47.787 -24.993 36.577 3.077 5.201 0.200 H132 J63 46 J63 H142 H19 H 0 0 N N N 50.322 -25.611 38.188 2.265 3.437 -1.342 H142 J63 47 J63 H141 H20 H 0 0 N N N 50.210 -25.407 36.407 1.032 3.836 -0.122 H141 J63 48 J63 H162 H21 H 0 0 N N N 48.675 -29.228 35.832 -0.956 0.321 2.669 H162 J63 49 J63 H161 H22 H 0 0 N N N 48.480 -29.739 34.120 0.007 1.487 1.730 H161 J63 50 J63 H181 H23 H 0 0 N N N 49.553 -31.470 33.303 -2.593 -0.947 0.864 H181 J63 51 J63 H182 H24 H 0 0 N N N 48.448 -32.423 34.350 -3.263 0.129 2.114 H182 J63 52 J63 H201 H25 H 0 0 N N N 51.675 -32.393 32.741 -4.942 1.793 1.551 H201 J63 53 J63 H211 H26 H 0 0 N N N 53.364 -34.192 32.945 -6.771 2.424 0.029 H211 J63 54 J63 H221 H27 H 0 0 N N N 53.171 -35.867 34.736 -6.888 1.444 -2.227 H221 J63 55 J63 H231 H28 H 0 0 N N N 51.282 -35.768 36.312 -5.176 -0.167 -2.960 H231 J63 56 J63 H241 H29 H 0 0 N N N 49.590 -33.988 36.090 -3.342 -0.792 -1.440 H241 J63 57 J63 H271 H30 H 0 0 N N N 51.921 -29.077 30.946 -0.140 -4.113 2.244 H271 J63 58 # 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 J63 O27 N26 SING N N 1 J63 O28 C25 DOUB N N 2 J63 N26 C25 SING N N 3 J63 N26 C02 SING N N 4 J63 C25 N15 SING N N 5 J63 O01 C02 DOUB N N 6 J63 C20 C21 DOUB Y N 7 J63 C20 C19 SING Y N 8 J63 C21 C22 SING Y N 9 J63 C02 C03 SING N N 10 J63 C18 C19 SING N N 11 J63 C18 O17 SING N N 12 J63 C19 C24 DOUB Y N 13 J63 N15 C16 SING N N 14 J63 N15 C07 SING N N 15 J63 C22 C23 DOUB Y N 16 J63 C16 O17 SING N N 17 J63 C03 C07 DOUB N N 18 J63 C03 C04 SING N N 19 J63 C24 C23 SING Y N 20 J63 C05 C04 SING N N 21 J63 C07 C08 SING N N 22 J63 C04 C06 SING N N 23 J63 C08 C09 SING N N 24 J63 C09 C14 SING N N 25 J63 C09 C10 SING N N 26 J63 C14 C13 SING N N 27 J63 C13 C12 SING N N 28 J63 C10 C11 SING N N 29 J63 C11 C12 SING N N 30 J63 C04 H041 SING N N 31 J63 C05 H051 SING N N 32 J63 C05 H052 SING N N 33 J63 C05 H053 SING N N 34 J63 C06 H061 SING N N 35 J63 C06 H063 SING N N 36 J63 C06 H062 SING N N 37 J63 C08 H082 SING N N 38 J63 C08 H081 SING N N 39 J63 C09 H091 SING N N 40 J63 C10 H101 SING N N 41 J63 C10 H102 SING N N 42 J63 C11 H112 SING N N 43 J63 C11 H111 SING N N 44 J63 C12 H122 SING N N 45 J63 C12 H121 SING N N 46 J63 C13 H131 SING N N 47 J63 C13 H132 SING N N 48 J63 C14 H142 SING N N 49 J63 C14 H141 SING N N 50 J63 C16 H162 SING N N 51 J63 C16 H161 SING N N 52 J63 C18 H181 SING N N 53 J63 C18 H182 SING N N 54 J63 C20 H201 SING N N 55 J63 C21 H211 SING N N 56 J63 C22 H221 SING N N 57 J63 C23 H231 SING N N 58 J63 C24 H241 SING N N 59 J63 O27 H271 SING N N 60 # 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 J63 SMILES ACDLabs 12.01 "O=C3C(=C(CC1CCCCC1)N(COCc2ccccc2)C(N3O)=O)C(C)C" J63 InChI InChI 1.03 "InChI=1S/C22H30N2O4/c1-16(2)20-19(13-17-9-5-3-6-10-17)23(22(26)24(27)21(20)25)15-28-14-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,27H,3,5-6,9-10,13-15H2,1-2H3" J63 InChIKey InChI 1.03 ROZLWEMOPMWULZ-UHFFFAOYSA-N J63 SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O" J63 SMILES CACTVS 3.385 "CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O" J63 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3" J63 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3" # 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 J63 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione" J63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(cyclohexylmethyl)-3-oxidanyl-1-(phenylmethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J63 "Create component" 2016-11-07 RCSB J63 "Initial release" 2017-06-28 RCSB #