data_RAV # _chem_comp.id RAV _chem_comp.name "5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Pentobarbital _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 226.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RAV _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 3RAV _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 RAV C1 C1 C 0 1 N N N 34.935 0.056 34.956 0.076 0.463 0.167 C1 RAV 1 RAV C2 C2 C 0 1 N N N 34.949 1.323 34.142 1.181 1.114 -0.644 C2 RAV 2 RAV N3 N3 N 0 1 N N N 35.108 1.293 32.813 2.327 0.420 -0.806 N3 RAV 3 RAV C4 C4 C 0 1 N N N 35.260 0.152 32.137 2.499 -0.798 -0.279 C4 RAV 4 RAV N5 N5 N 0 1 N N N 35.263 -1.029 32.756 1.584 -1.451 0.448 N5 RAV 5 RAV C6 C6 C 0 1 N N N 35.118 -1.146 34.078 0.377 -0.919 0.716 C6 RAV 6 RAV O7 O7 O 0 1 N N N 35.128 -2.289 34.586 -0.443 -1.520 1.376 O7 RAV 7 RAV O8 O8 O 0 1 N N N 34.817 2.439 34.690 1.040 2.216 -1.128 O8 RAV 8 RAV O9 O9 O 0 1 N N N 35.403 0.186 30.897 3.562 -1.352 -0.475 O9 RAV 9 RAV C12 C12 C 0 1 N N N 36.075 0.108 35.960 -0.254 1.382 1.345 C12 RAV 10 RAV C13 C13 C 0 1 N N S 33.632 -0.116 35.735 -1.168 0.364 -0.718 C13 RAV 11 RAV C14 C14 C 0 1 N N N 33.232 1.146 36.482 -0.925 -0.663 -1.826 C14 RAV 12 RAV C15 C15 C 0 1 N N N 32.498 -0.648 34.863 -2.363 -0.075 0.130 C15 RAV 13 RAV C16 C16 C 0 1 N N N 31.205 -0.770 35.664 -3.631 -0.055 -0.726 C16 RAV 14 RAV C17 C17 C 0 1 N N N 30.093 0.021 35.009 -4.827 -0.493 0.122 C17 RAV 15 RAV C18 C18 C 0 1 N N N 35.772 -0.809 37.130 0.970 1.506 2.254 C18 RAV 16 RAV HN3 HN3 H 0 1 N N N 35.113 2.156 32.309 3.048 0.815 -1.321 HN3 RAV 17 RAV HN5 HN5 H 0 1 N N N 35.378 -1.858 32.209 1.797 -2.333 0.790 HN5 RAV 18 RAV H12 H12 H 0 1 N N N 37.005 -0.218 35.472 -0.530 2.368 0.971 H12 RAV 19 RAV H12A H12A H 0 0 N N N 36.192 1.139 36.326 -1.086 0.962 1.911 H12A RAV 20 RAV H13 H13 H 0 1 N N N 33.830 -0.884 36.497 -1.376 1.337 -1.163 H13 RAV 21 RAV H14 H14 H 0 1 N N N 32.291 0.969 37.024 -0.012 -0.408 -2.364 H14 RAV 22 RAV H14A H14A H 0 0 N N N 34.023 1.414 37.198 -0.822 -1.655 -1.386 H14A RAV 23 RAV H14B H14B H 0 0 N N N 33.093 1.968 35.764 -1.767 -0.658 -2.517 H14B RAV 24 RAV H15 H15 H 0 1 N N N 32.336 0.046 34.025 -2.193 -1.085 0.503 H15 RAV 25 RAV H15A H15A H 0 0 N N N 32.777 -1.641 34.480 -2.482 0.608 0.971 H15A RAV 26 RAV H16 H16 H 0 1 N N N 30.912 -1.829 35.713 -3.802 0.955 -1.099 H16 RAV 27 RAV H16A H16A H 0 0 N N N 31.373 -0.381 36.679 -3.513 -0.737 -1.567 H16A RAV 28 RAV H17 H17 H 0 1 N N N 29.172 -0.081 35.602 -4.656 -1.503 0.495 H17 RAV 29 RAV H17A H17A H 0 0 N N N 30.380 1.082 34.956 -4.945 0.190 0.964 H17A RAV 30 RAV H17B H17B H 0 0 N N N 29.919 -0.363 33.993 -5.730 -0.479 -0.488 H17B RAV 31 RAV H18 H18 H 0 1 N N N 36.600 -0.767 37.853 0.735 2.160 3.093 H18 RAV 32 RAV H18A H18A H 0 0 N N N 34.842 -0.484 37.619 1.246 0.520 2.628 H18A RAV 33 RAV H18B H18B H 0 0 N N N 35.654 -1.840 36.766 1.802 1.925 1.688 H18B RAV 34 # # 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 RAV C6 C1 SING N N 1 RAV C2 C1 SING N N 2 RAV C1 C13 SING N N 3 RAV C1 C12 SING N N 4 RAV N3 C2 SING N N 5 RAV C2 O8 DOUB N N 6 RAV C4 N3 SING N N 7 RAV N3 HN3 SING N N 8 RAV O9 C4 DOUB N N 9 RAV C4 N5 SING N N 10 RAV N5 C6 SING N N 11 RAV N5 HN5 SING N N 12 RAV C6 O7 DOUB N N 13 RAV C12 C18 SING N N 14 RAV C12 H12 SING N N 15 RAV C12 H12A SING N N 16 RAV C15 C13 SING N N 17 RAV C13 C14 SING N N 18 RAV C13 H13 SING N N 19 RAV C14 H14 SING N N 20 RAV C14 H14A SING N N 21 RAV C14 H14B SING N N 22 RAV C15 C16 SING N N 23 RAV C15 H15 SING N N 24 RAV C15 H15A SING N N 25 RAV C17 C16 SING N N 26 RAV C16 H16 SING N N 27 RAV C16 H16A SING N N 28 RAV C17 H17 SING N N 29 RAV C17 H17A SING N N 30 RAV C17 H17B SING N N 31 RAV C18 H18 SING N N 32 RAV C18 H18A SING N N 33 RAV C18 H18B SING N N 34 # # 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 RAV SMILES ACDLabs 12.01 "O=C1NC(=O)NC(=O)C1(C(C)CCC)CC" RAV SMILES_CANONICAL CACTVS 3.370 "CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O" RAV SMILES CACTVS 3.370 "CCC[CH](C)C1(CC)C(=O)NC(=O)NC1=O" RAV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC" RAV SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC" RAV InChI InChI 1.03 "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m0/s1" RAV InChIKey InChI 1.03 WEXRUCMBJFQVBZ-ZETCQYMHSA-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 RAV "SYSTEMATIC NAME" ACDLabs 12.01 "5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione" RAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-2,4,6-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RAV "Create component" 2011-04-04 RCSB RAV "Modify descriptor" 2011-06-04 RCSB RAV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RAV _pdbx_chem_comp_synonyms.name Pentobarbital _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##