data_RVY # _chem_comp.id RVY _chem_comp.name "(5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-27 _chem_comp.pdbx_modified_date 2020-07-03 _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 270.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVY _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 5R4P _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 RVY N1 N1 N 0 1 Y N N 17.505 -12.241 -12.022 -1.857 0.544 0.010 N1 RVY 1 RVY N3 N2 N 0 1 Y N N 18.410 -12.828 -13.907 -0.148 1.623 -0.599 N3 RVY 2 RVY C4 C1 C 0 1 Y N N 17.035 -13.081 -14.002 0.242 0.876 0.440 C4 RVY 3 RVY C5 C2 C 0 1 Y N N 16.454 -12.717 -12.807 -0.846 0.179 0.844 C5 RVY 4 RVY C6 C3 C 0 1 Y N N 17.419 -11.720 -10.678 -3.176 0.069 0.058 C6 RVY 5 RVY C7 C4 C 0 1 Y N N 18.500 -11.901 -9.804 -3.547 -0.856 1.024 C7 RVY 6 RVY C8 C5 C 0 1 Y N N 18.361 -11.528 -8.469 -4.847 -1.321 1.069 C8 RVY 7 RVY C10 C6 C 0 1 Y N N 16.094 -10.771 -8.904 -5.412 0.058 -0.808 C10 RVY 8 RVY C13 C7 C 0 1 N N N 15.388 -11.410 -15.951 4.009 0.290 0.572 C13 RVY 9 RVY N N3 N 0 1 N N N 17.612 -11.870 -16.576 2.273 -0.777 -0.695 N RVY 10 RVY C C8 C 0 1 N N N 17.563 -10.503 -16.282 3.230 -1.703 -0.548 C RVY 11 RVY O O1 O 0 1 N N N 18.517 -9.753 -16.356 3.177 -2.831 -0.990 O RVY 12 RVY C1 C9 C 0 1 N N S 16.327 -12.565 -16.374 2.642 0.480 -0.046 C1 RVY 13 RVY C11 C10 C 0 1 Y N N 16.214 -11.127 -10.243 -4.114 0.527 -0.858 C11 RVY 14 RVY C12 C11 C 0 1 N N N 16.161 -10.115 -15.836 4.387 -1.138 0.235 C12 RVY 15 RVY C2 C12 C 0 1 N N N 15.798 -13.218 -17.671 2.692 1.605 -1.083 C2 RVY 16 RVY C3 C13 C 0 1 N N N 16.371 -13.601 -15.209 1.622 0.821 1.043 C3 RVY 17 RVY C9 C14 C 0 1 Y N N 17.157 -10.971 -8.013 -5.778 -0.867 0.152 C9 RVY 18 RVY N2 N4 N 0 1 Y N N 18.678 -12.342 -12.753 -1.395 1.406 -0.827 N2 RVY 19 RVY O1 O2 O 0 1 N N N 14.212 -11.543 -15.747 4.658 1.098 1.191 O1 RVY 20 RVY H1 H1 H 0 1 N N N 15.411 -12.785 -12.536 -0.900 -0.525 1.662 H1 RVY 21 RVY H2 H2 H 0 1 N N N 19.428 -12.324 -10.161 -2.821 -1.211 1.740 H2 RVY 22 RVY H3 H3 H 0 1 N N N 19.183 -11.668 -7.783 -5.137 -2.041 1.820 H3 RVY 23 RVY H4 H4 H 0 1 N N N 15.172 -10.336 -8.547 -6.141 0.411 -1.522 H4 RVY 24 RVY H5 H5 H 0 1 N N N 18.440 -12.332 -16.893 1.439 -0.923 -1.169 H5 RVY 25 RVY H6 H6 H 0 1 N N N 15.403 -10.954 -10.935 -3.829 1.250 -1.608 H6 RVY 26 RVY H7 H7 H 0 1 N N N 16.165 -9.749 -14.799 5.293 -1.153 -0.370 H7 RVY 27 RVY H8 H8 H 0 1 N N N 15.737 -9.343 -16.495 4.537 -1.712 1.150 H8 RVY 28 RVY H9 H9 H 0 1 N N N 14.841 -13.721 -17.465 1.709 1.722 -1.540 H9 RVY 29 RVY H10 H10 H 0 1 N N N 15.647 -12.443 -18.437 2.979 2.536 -0.595 H10 RVY 30 RVY H11 H11 H 0 1 N N N 16.529 -13.955 -18.035 3.423 1.357 -1.852 H11 RVY 31 RVY H12 H12 H 0 1 N N N 15.339 -13.880 -14.949 1.867 1.789 1.480 H12 RVY 32 RVY H13 H13 H 0 1 N N N 16.916 -14.492 -15.553 1.650 0.055 1.818 H13 RVY 33 RVY H14 H14 H 0 1 N N N 17.049 -10.696 -6.974 -6.793 -1.233 0.190 H14 RVY 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 RVY C2 C1 SING N N 1 RVY N C1 SING N N 2 RVY N C SING N N 3 RVY C1 C13 SING N N 4 RVY C1 C3 SING N N 5 RVY O C DOUB N N 6 RVY C C12 SING N N 7 RVY C13 C12 SING N N 8 RVY C13 O1 DOUB N N 9 RVY C3 C4 SING N N 10 RVY C4 N3 SING Y N 11 RVY C4 C5 DOUB Y N 12 RVY N3 N2 DOUB Y N 13 RVY C5 N1 SING Y N 14 RVY N2 N1 SING Y N 15 RVY N1 C6 SING N N 16 RVY C6 C11 DOUB Y N 17 RVY C6 C7 SING Y N 18 RVY C11 C10 SING Y N 19 RVY C7 C8 DOUB Y N 20 RVY C10 C9 DOUB Y N 21 RVY C8 C9 SING Y N 22 RVY C5 H1 SING N N 23 RVY C7 H2 SING N N 24 RVY C8 H3 SING N N 25 RVY C10 H4 SING N N 26 RVY N H5 SING N N 27 RVY C11 H6 SING N N 28 RVY C12 H7 SING N N 29 RVY C12 H8 SING N N 30 RVY C2 H9 SING N N 31 RVY C2 H10 SING N N 32 RVY C2 H11 SING N N 33 RVY C3 H12 SING N N 34 RVY C3 H13 SING N N 35 RVY C9 H14 SING N N 36 # # 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 RVY SMILES ACDLabs 12.01 "n2(c1ccccc1)cc(nn2)CC3(C(CC(N3)=O)=O)C" RVY InChI InChI 1.03 "InChI=1S/C14H14N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,20)/t14-/m0/s1" RVY InChIKey InChI 1.03 JRHLMUQJOCQPQH-AWEZNQCLSA-N RVY SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O" RVY SMILES CACTVS 3.385 "C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O" RVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3" RVY SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3" # # 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 RVY "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione" RVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S})-5-methyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidine-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 RVY "Create component" 2020-02-27 RCSB RVY "Initial release" 2020-07-08 RCSB ##