data_RWD # _chem_comp.id RWD _chem_comp.name "(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 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 272.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RWD _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 5R4S _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 RWD N1 N1 N 0 1 Y N N 9.084 5.301 -9.906 1.977 0.242 -0.270 N1 RWD 1 RWD N3 N2 N 0 1 Y N N 9.357 3.147 -9.896 0.086 1.156 -0.484 N3 RWD 2 RWD C4 C1 C 0 1 N N N 11.043 0.556 -9.369 -1.993 -0.971 1.399 C4 RWD 3 RWD C5 C2 C 0 1 N N N 11.844 2.953 -9.246 -1.420 -0.818 -1.041 C5 RWD 4 RWD C6 C3 C 0 1 Y N N 10.600 3.719 -9.518 -0.112 -0.149 -0.704 C6 RWD 5 RWD C7 C4 C 0 1 Y N N 10.428 5.117 -9.511 1.095 -0.749 -0.576 C7 RWD 6 RWD C8 C5 C 0 1 Y N N 8.365 6.529 -10.133 3.352 0.079 -0.046 C8 RWD 7 RWD C10 C6 C 0 1 Y N N 8.273 8.833 -10.796 5.279 -1.341 0.101 C10 RWD 8 RWD C13 C7 C 0 1 Y N N 6.963 6.493 -10.046 4.142 1.179 0.260 C13 RWD 9 RWD N N3 N 0 1 N N N 11.622 1.787 -11.458 -2.689 0.975 0.066 N RWD 10 RWD C C8 C 0 1 N N N 12.533 1.193 -12.314 -4.000 1.259 0.147 C RWD 11 RWD O O1 O 0 1 N N N 12.463 1.208 -13.531 -4.467 2.377 0.199 O RWD 12 RWD C1 C9 C 0 1 N N N 13.612 0.525 -11.509 -4.809 -0.020 0.163 C1 RWD 13 RWD C11 C10 C 0 1 Y N N 6.871 8.816 -10.712 6.064 -0.242 0.396 C11 RWD 14 RWD C12 C11 C 0 1 Y N N 6.214 7.653 -10.338 5.495 1.016 0.480 C12 RWD 15 RWD C2 C12 C 0 1 N N S 13.460 1.129 -10.100 -3.822 -1.099 -0.338 C2 RWD 16 RWD C3 C13 C 0 1 N N R 11.955 1.606 -10.026 -2.458 -0.474 0.029 C3 RWD 17 RWD C9 C14 C 0 1 Y N N 9.034 7.697 -10.504 3.925 -1.183 -0.125 C9 RWD 18 RWD N2 N4 N 0 1 Y N N 8.494 4.064 -10.119 1.331 1.354 -0.226 N2 RWD 19 RWD O1 O2 O 0 1 N N N 13.676 0.170 -9.127 -4.021 -2.334 0.353 O1 RWD 20 RWD H1 H1 H 0 1 N N N 11.315 0.445 -8.309 -2.746 -0.728 2.149 H1 RWD 21 RWD H2 H2 H 0 1 N N N 9.995 0.881 -9.446 -1.850 -2.051 1.365 H2 RWD 22 RWD H3 H3 H 0 1 N N N 11.167 -0.409 -9.882 -1.051 -0.488 1.660 H3 RWD 23 RWD H4 H4 H 0 1 N N N 11.883 2.731 -8.169 -1.768 -0.466 -2.012 H4 RWD 24 RWD H5 H5 H 0 1 N N N 12.703 3.582 -9.522 -1.277 -1.898 -1.075 H5 RWD 25 RWD H6 H6 H 0 1 N N N 11.156 5.874 -9.261 1.314 -1.800 -0.694 H6 RWD 26 RWD H7 H7 H 0 1 N N N 8.774 9.743 -11.092 5.726 -2.322 0.036 H7 RWD 27 RWD H8 H8 H 0 1 N N N 6.461 5.582 -9.757 3.698 2.161 0.326 H8 RWD 28 RWD H9 H9 H 0 1 N N N 10.818 2.289 -11.775 -1.985 1.642 0.032 H9 RWD 29 RWD H10 H10 H 0 1 N N N 13.463 -0.565 -11.485 -5.142 -0.248 1.176 H10 RWD 30 RWD H11 H11 H 0 1 N N N 14.605 0.750 -11.925 -5.662 0.060 -0.510 H11 RWD 31 RWD H12 H12 H 0 1 N N N 6.305 9.708 -10.938 7.122 -0.367 0.572 H12 RWD 32 RWD H13 H13 H 0 1 N N N 5.136 7.635 -10.271 6.110 1.871 0.719 H13 RWD 33 RWD H14 H14 H 0 1 N N N 14.126 1.997 -9.989 -3.911 -1.238 -1.416 H14 RWD 34 RWD H15 H15 H 0 1 N N N 10.112 7.722 -10.564 3.312 -2.042 -0.354 H15 RWD 35 RWD H16 H16 H 0 1 N N N 13.578 0.563 -8.267 -4.900 -2.717 0.228 H16 RWD 36 # # 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 RWD O C DOUB N N 1 RWD C C1 SING N N 2 RWD C N SING N N 3 RWD C1 C2 SING N N 4 RWD N C3 SING N N 5 RWD C10 C11 DOUB Y N 6 RWD C10 C9 SING Y N 7 RWD C11 C12 SING Y N 8 RWD C9 C8 DOUB Y N 9 RWD C12 C13 DOUB Y N 10 RWD C8 C13 SING Y N 11 RWD C8 N1 SING N N 12 RWD N2 N1 SING Y N 13 RWD N2 N3 DOUB Y N 14 RWD C2 C3 SING N N 15 RWD C2 O1 SING N N 16 RWD C3 C4 SING N N 17 RWD C3 C5 SING N N 18 RWD N1 C7 SING Y N 19 RWD N3 C6 SING Y N 20 RWD C6 C7 DOUB Y N 21 RWD C6 C5 SING N N 22 RWD C4 H1 SING N N 23 RWD C4 H2 SING N N 24 RWD C4 H3 SING N N 25 RWD C5 H4 SING N N 26 RWD C5 H5 SING N N 27 RWD C7 H6 SING N N 28 RWD C10 H7 SING N N 29 RWD C13 H8 SING N N 30 RWD N H9 SING N N 31 RWD C1 H10 SING N N 32 RWD C1 H11 SING N N 33 RWD C11 H12 SING N N 34 RWD C12 H13 SING N N 35 RWD C2 H14 SING N N 36 RWD C9 H15 SING N N 37 RWD O1 H16 SING N N 38 # # 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 RWD SMILES ACDLabs 12.01 "n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3" RWD InChI InChI 1.03 "InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1" RWD InChIKey InChI 1.03 UILOQPSPJQYNHO-GXTWGEPZSA-N RWD SMILES_CANONICAL CACTVS 3.385 "C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O" RWD SMILES CACTVS 3.385 "C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O" RWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3ccccc3" RWD SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(CC(=O)N1)O)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 RWD "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one" RWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S},5~{R})-5-methyl-4-oxidanyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-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 RWD "Create component" 2020-02-27 RCSB RWD "Initial release" 2020-07-08 RCSB ##