data_QD0 # _chem_comp.id QD0 _chem_comp.name "(2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-29 _chem_comp.pdbx_modified_date 2014-09-05 _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 267.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QD0 _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 4BKT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QD0 C01 C01 C 0 1 N N N -10.606 84.261 -4.352 5.640 1.139 0.890 C01 QD0 1 QD0 C02 C02 C 0 1 Y N N -10.027 83.032 -3.721 4.518 0.309 0.321 C02 QD0 2 QD0 N03 N03 N 0 1 Y N N -10.684 81.856 -3.498 4.491 -0.274 -0.842 N03 QD0 3 QD0 O04 O04 O 0 1 Y N N -9.782 81.001 -2.915 3.454 -0.871 -1.018 O04 QD0 4 QD0 C05 C05 C 0 1 Y N N -8.588 81.532 -2.794 2.635 -0.757 0.038 C05 QD0 5 QD0 C06 C06 C 0 1 N N N -7.408 80.922 -2.113 1.263 -1.362 0.185 C06 QD0 6 QD0 C07 C07 C 0 1 N N N -7.514 81.324 -0.642 0.230 -0.396 -0.337 C07 QD0 7 QD0 N08 N08 N 0 1 N N N -7.937 80.389 0.407 -1.076 -0.726 -0.307 N08 QD0 8 QD0 C09 C09 C 0 1 N N S -8.085 80.704 1.817 -2.184 0.117 -0.781 C09 QD0 9 QD0 C10 C10 C 0 1 N N N -6.900 81.395 2.430 -2.200 1.418 -0.020 C10 QD0 10 QD0 N11 N11 N 0 1 N N N -7.146 82.420 3.407 -2.865 2.480 -0.515 N11 QD0 11 QD0 C12 C12 C 0 1 N N N -6.074 83.147 4.035 -2.882 3.744 0.225 C12 QD0 12 QD0 O13 O13 O 0 1 N N N -5.747 81.119 2.091 -1.615 1.508 1.038 O13 QD0 13 QD0 C14 C14 C 0 1 N N N -8.470 79.486 2.570 -3.493 -0.659 -0.524 C14 QD0 14 QD0 C15 C15 C 0 1 N N R -9.046 78.643 1.505 -3.092 -1.654 0.597 C15 QD0 15 QD0 C17 C17 C 0 1 N N N -8.318 78.989 0.232 -1.631 -1.994 0.201 C17 QD0 16 QD0 O18 O18 O 0 1 N N N -7.262 82.484 -0.337 0.575 0.677 -0.785 O18 QD0 17 QD0 C19 C19 C 0 1 Y N N -8.692 82.852 -3.242 3.288 0.004 0.949 C19 QD0 18 QD0 O16 O16 O 0 1 N N N -10.421 78.853 1.392 -3.915 -2.822 0.562 O16 QD0 19 QD0 H011 H011 H 0 0 N N N -11.658 84.077 -4.616 5.495 2.184 0.614 H011 QD0 20 QD0 H012 H012 H 0 0 N N N -10.547 85.100 -3.643 5.645 1.048 1.976 H012 QD0 21 QD0 H013 H013 H 0 0 N N N -10.038 84.509 -5.261 6.591 0.786 0.490 H013 QD0 22 QD0 H19 H19 H 0 1 N N N -7.910 83.597 -3.229 2.947 0.308 1.928 H19 QD0 23 QD0 H061 H061 H 0 0 N N N -7.434 79.827 -2.212 1.212 -2.290 -0.384 H061 QD0 24 QD0 H062 H062 H 0 0 N N N -6.474 81.308 -2.548 1.068 -1.569 1.237 H062 QD0 25 QD0 H09 H09 H 0 1 N N N -8.929 81.404 1.901 -2.070 0.313 -1.848 H09 QD0 26 QD0 H171 H171 H 0 0 N N N -8.978 78.870 -0.640 -1.615 -2.755 -0.580 H171 QD0 27 QD0 H172 H172 H 0 0 N N N -7.428 78.355 0.107 -1.071 -2.331 1.072 H172 QD0 28 QD0 H141 H141 H 0 0 N N N -7.594 79.006 3.031 -4.278 0.014 -0.180 H141 QD0 29 QD0 H142 H142 H 0 0 N N N -9.214 79.714 3.347 -3.807 -1.193 -1.421 H142 QD0 30 QD0 H11 H11 H 0 1 N N N -8.090 82.634 3.658 -3.333 2.408 -1.362 H11 QD0 31 QD0 H121 H121 H 0 0 N N N -6.491 83.877 4.744 -3.331 3.586 1.205 H121 QD0 32 QD0 H122 H122 H 0 0 N N N -5.421 82.445 4.574 -1.861 4.106 0.348 H122 QD0 33 QD0 H123 H123 H 0 0 N N N -5.490 83.675 3.267 -3.465 4.481 -0.327 H123 QD0 34 QD0 H15 H15 H 0 1 N N N -8.847 77.588 1.742 -3.134 -1.177 1.576 H15 QD0 35 QD0 H16 H16 H 0 1 N N N -10.770 78.301 0.702 -3.702 -3.473 1.245 H16 QD0 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 QD0 C01 C02 SING N N 1 QD0 C02 N03 DOUB Y N 2 QD0 C02 C19 SING Y N 3 QD0 N03 O04 SING Y N 4 QD0 O04 C05 SING Y N 5 QD0 C05 C06 SING N N 6 QD0 C05 C19 DOUB Y N 7 QD0 C06 C07 SING N N 8 QD0 C07 N08 SING N N 9 QD0 C07 O18 DOUB N N 10 QD0 N08 C09 SING N N 11 QD0 N08 C17 SING N N 12 QD0 C09 C10 SING N N 13 QD0 C09 C14 SING N N 14 QD0 C10 N11 SING N N 15 QD0 C10 O13 DOUB N N 16 QD0 N11 C12 SING N N 17 QD0 C14 C15 SING N N 18 QD0 C15 C17 SING N N 19 QD0 C15 O16 SING N N 20 QD0 C01 H011 SING N N 21 QD0 C01 H012 SING N N 22 QD0 C01 H013 SING N N 23 QD0 C19 H19 SING N N 24 QD0 C06 H061 SING N N 25 QD0 C06 H062 SING N N 26 QD0 C09 H09 SING N N 27 QD0 C17 H171 SING N N 28 QD0 C17 H172 SING N N 29 QD0 C14 H141 SING N N 30 QD0 C14 H142 SING N N 31 QD0 N11 H11 SING N N 32 QD0 C12 H121 SING N N 33 QD0 C12 H122 SING N N 34 QD0 C12 H123 SING N N 35 QD0 C15 H15 SING N N 36 QD0 O16 H16 SING N N 37 # 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 QD0 SMILES ACDLabs 12.01 "O=C(N1C(C(=O)NC)CC(O)C1)Cc2onc(c2)C" QD0 InChI InChI 1.03 "InChI=1S/C12H17N3O4/c1-7-3-9(19-14-7)5-11(17)15-6-8(16)4-10(15)12(18)13-2/h3,8,10,16H,4-6H2,1-2H3,(H,13,18)/t8-,10+/m1/s1" QD0 InChIKey InChI 1.03 RKIBNEDMQYMQFM-SCZZXKLOSA-N QD0 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc2onc(C)c2" QD0 SMILES CACTVS 3.385 "CNC(=O)[CH]1C[CH](O)CN1C(=O)Cc2onc(C)c2" QD0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NC)O" QD0 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NC)O" # 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 QD0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-hydroxy-N-methyl-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide" QD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QD0 "Create component" 2013-04-29 EBI QD0 "Initial release" 2013-11-27 RCSB QD0 "Modify descriptor" 2014-09-05 RCSB #