data_UKW # _chem_comp.id UKW _chem_comp.name "4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 260.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UKW _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 3P3G _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 UKW O01 O01 O 0 1 N N N 29.439 2.977 -7.622 2.480 -2.119 -0.009 O01 UKW 1 UKW C02 C02 C 0 1 N N N 30.400 2.448 -8.186 3.008 -1.047 -0.184 C02 UKW 2 UKW N03 N03 N 0 1 N N N 30.215 1.243 -8.929 4.343 -0.973 -0.353 N03 UKW 3 UKW O04 O04 O 0 1 N N N 29.019 0.689 -8.943 5.017 -1.987 -0.330 O04 UKW 4 UKW C05 C05 C 0 1 N N S 31.673 3.243 -8.257 2.173 0.207 -0.219 C05 UKW 5 UKW N06 N06 N 0 1 N N N 32.699 2.526 -8.998 0.763 -0.139 -0.018 N06 UKW 6 UKW C07 C07 C 0 1 N N N 33.646 1.661 -8.318 -0.204 0.673 -0.491 C07 UKW 7 UKW O08 O08 O 0 1 N N N 33.565 1.422 -7.123 0.094 1.691 -1.084 O08 UKW 8 UKW C09 C09 C 0 1 Y N N 34.841 1.239 -9.127 -1.624 0.324 -0.288 C09 UKW 9 UKW C10 C10 C 0 1 Y N N 35.484 -0.006 -8.889 -2.627 1.165 -0.778 C10 UKW 10 UKW C11 C11 C 0 1 Y N N 36.685 -0.335 -9.666 -3.951 0.840 -0.589 C11 UKW 11 UKW C12 C12 C 0 1 Y N N 37.192 0.582 -10.630 -4.292 -0.330 0.093 C12 UKW 12 UKW C13 C13 C 0 1 Y N N 36.545 1.838 -10.847 -3.290 -1.171 0.583 C13 UKW 13 UKW C14 C14 C 0 1 Y N N 35.350 2.164 -10.092 -1.966 -0.850 0.389 C14 UKW 14 UKW C15 C15 C 0 1 N N N 38.371 0.318 -11.385 -5.670 -0.668 0.290 C15 UKW 15 UKW C16 C16 C 0 1 N N N 39.373 0.092 -12.024 -6.799 -0.945 0.451 C16 UKW 16 UKW C25 C25 C 0 1 N N R 31.507 4.696 -8.702 2.629 1.155 0.891 C25 UKW 17 UKW C26 C26 C 0 1 N N N 32.877 5.410 -8.690 4.101 1.516 0.681 C26 UKW 18 UKW O27 O27 O 0 1 N N N 30.933 4.693 -10.013 1.837 2.344 0.858 O27 UKW 19 UKW H05 H05 H 0 1 N N N 32.019 3.342 -7.217 2.293 0.696 -1.186 H05 UKW 20 UKW HN06 HN06 H 0 0 N N N 32.753 2.631 -9.991 0.526 -0.951 0.455 HN06 UKW 21 UKW H10 H10 H 0 1 N N N 35.097 -0.695 -8.153 -2.363 2.070 -1.304 H10 UKW 22 UKW H11 H11 H 0 1 N N N 37.187 -1.278 -9.506 -4.726 1.491 -0.967 H11 UKW 23 UKW H13 H13 H 0 1 N N N 36.942 2.538 -11.567 -3.554 -2.076 1.111 H13 UKW 24 UKW H14 H14 H 0 1 N N N 34.845 3.104 -10.258 -1.191 -1.500 0.768 H14 UKW 25 UKW H16 H16 H 0 1 N N N 40.251 -0.106 -12.584 -7.809 -1.193 0.595 H16 UKW 26 UKW H25 H25 H 0 1 N N N 30.845 5.242 -8.014 2.509 0.666 1.858 H25 UKW 27 UKW H26 H26 H 0 1 N N N 32.750 6.454 -9.011 4.221 2.005 -0.285 H26 UKW 28 UKW H26A H26A H 0 0 N N N 33.293 5.388 -7.672 4.426 2.192 1.473 H26A UKW 29 UKW H26B H26B H 0 0 N N N 33.564 4.896 -9.378 4.705 0.609 0.707 H26B UKW 30 UKW HO27 HO27 H 0 0 N N N 30.820 5.588 -10.312 0.891 2.191 0.985 HO27 UKW 31 # 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 UKW C02 O01 DOUB N N 1 UKW N03 C02 SING N N 2 UKW C05 C02 SING N N 3 UKW O04 N03 DOUB N N 4 UKW N06 C05 SING N N 5 UKW C25 C05 SING N N 6 UKW C05 H05 SING N N 7 UKW N06 C07 SING N N 8 UKW N06 HN06 SING N N 9 UKW C09 C07 SING N N 10 UKW C07 O08 DOUB N N 11 UKW C14 C09 DOUB Y N 12 UKW C09 C10 SING Y N 13 UKW C11 C10 DOUB Y N 14 UKW C10 H10 SING N N 15 UKW C12 C11 SING Y N 16 UKW C11 H11 SING N N 17 UKW C15 C12 SING N N 18 UKW C13 C12 DOUB Y N 19 UKW C13 C14 SING Y N 20 UKW C13 H13 SING N N 21 UKW C14 H14 SING N N 22 UKW C16 C15 TRIP N N 23 UKW C16 H16 SING N N 24 UKW O27 C25 SING N N 25 UKW C25 C26 SING N N 26 UKW C25 H25 SING N N 27 UKW C26 H26 SING N N 28 UKW C26 H26A SING N N 29 UKW C26 H26B SING N N 30 UKW O27 HO27 SING N N 31 # 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 UKW SMILES ACDLabs 12.01 "O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1" UKW SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O" UKW SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O" UKW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O" UKW SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O" UKW InChI InChI 1.03 "InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1" UKW InChIKey InChI 1.03 JJXZDQZGPLQGCP-KCJUWKMLSA-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 UKW "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide" UKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-ethynyl-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxo-butan-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UKW "Create component" 2010-10-14 RCSB UKW "Modify aromatic_flag" 2011-06-04 RCSB UKW "Modify descriptor" 2011-06-04 RCSB #