data_L58 # _chem_comp.id L58 _chem_comp.name "4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-13 _chem_comp.pdbx_modified_date 2013-05-10 _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 393.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L58 _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 4FW5 _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 L58 O2 O2 O 0 1 N N N 0.007 -23.446 30.480 5.353 -2.104 -0.437 O2 L58 1 L58 C15 C15 C 0 1 N N N 1.140 -23.666 30.925 6.004 -1.081 -0.394 C15 L58 2 L58 N2 N2 N 0 1 N N N 2.004 -22.615 31.187 7.346 -1.132 -0.505 N2 L58 3 L58 O3 O3 O 0 1 N N N 1.526 -21.429 30.827 7.997 -2.379 -0.671 O3 L58 4 L58 C14 C14 C 0 1 N N S 1.706 -25.032 31.321 5.312 0.246 -0.223 C14 L58 5 L58 C16 C16 C 0 1 N N R 1.948 -25.998 30.119 5.808 0.919 1.058 C16 L58 6 L58 O4 O4 O 0 1 N N N 2.974 -25.365 29.398 5.623 0.034 2.164 O4 L58 7 L58 C17 C17 C 0 1 N N N 0.706 -26.225 29.252 5.017 2.207 1.297 C17 L58 8 L58 N1 N1 N 0 1 N N N 0.757 -25.642 32.239 3.865 0.034 -0.134 N1 L58 9 L58 C1 C1 C 0 1 N N N 1.187 -26.472 33.315 3.016 1.023 -0.479 C1 L58 10 L58 O1 O1 O 0 1 N N N 2.407 -26.655 33.551 3.452 2.091 -0.864 O1 L58 11 L58 C2 C2 C 0 1 Y N N 0.136 -27.082 34.168 1.558 0.809 -0.389 C2 L58 12 L58 C7 C7 C 0 1 Y N N -1.223 -27.077 33.785 1.057 -0.416 0.058 C7 L58 13 L58 C6 C6 C 0 1 Y N N -2.180 -27.690 34.567 -0.303 -0.614 0.142 C6 L58 14 L58 C5 C5 C 0 1 Y N N -1.844 -28.381 35.766 -1.181 0.408 -0.221 C5 L58 15 L58 C4 C4 C 0 1 Y N N -0.475 -28.366 36.131 -0.682 1.632 -0.668 C4 L58 16 L58 C3 C3 C 0 1 Y N N 0.499 -27.726 35.356 0.678 1.834 -0.746 C3 L58 17 L58 C8 C8 C 0 1 Y N N -2.894 -29.005 36.618 -2.645 0.193 -0.131 C8 L58 18 L58 C13 C13 C 0 1 Y N N -4.220 -29.238 36.098 -3.147 -1.026 0.320 C13 L58 19 L58 C12 C12 C 0 1 Y N N -5.207 -29.856 36.841 -4.510 -1.221 0.402 C12 L58 20 L58 C11 C11 C 0 1 Y N N -4.880 -30.315 38.084 -5.380 -0.207 0.037 C11 L58 21 L58 BR BR BR 0 0 N N N -6.208 -31.395 38.993 -7.247 -0.481 0.152 BR L58 22 L58 C10 C10 C 0 1 Y N N -3.644 -30.135 38.665 -4.887 1.006 -0.412 C10 L58 23 L58 C9 C9 C 0 1 Y N N -2.642 -29.478 37.939 -3.525 1.213 -0.492 C9 L58 24 L58 H12 H12 H 0 1 N N N 2.903 -22.738 31.608 7.867 -0.314 -0.470 H12 L58 25 L58 H13 H13 H 0 1 N N N 0.648 -21.533 30.480 8.959 -2.314 -0.741 H13 L58 26 L58 H1 H1 H 0 1 N N N 2.666 -24.877 31.834 5.533 0.884 -1.079 H1 L58 27 L58 H2 H2 H 0 1 N N N 2.290 -26.967 30.512 6.867 1.157 0.956 H2 L58 28 L58 H17 H17 H 0 1 N N N 3.727 -25.239 29.963 4.703 -0.221 2.314 H17 L58 29 L58 H15 H15 H 0 1 N N N -0.073 -26.721 29.849 3.958 1.968 1.399 H15 L58 30 L58 H14 H14 H 0 1 N N N 0.330 -25.257 28.890 5.371 2.686 2.210 H14 L58 31 L58 H16 H16 H 0 1 N N N 0.969 -26.860 28.393 5.158 2.882 0.453 H16 L58 32 L58 H3 H3 H 0 1 N N N -0.221 -25.475 32.112 3.517 -0.818 0.172 H3 L58 33 L58 H7 H7 H 0 1 N N N -1.517 -26.587 32.868 1.736 -1.207 0.338 H7 L58 34 L58 H6 H6 H 0 1 N N N -3.215 -27.645 34.261 -0.690 -1.561 0.487 H6 L58 35 L58 H5 H5 H 0 1 N N N -0.172 -28.866 37.039 -1.362 2.422 -0.948 H5 L58 36 L58 H4 H4 H 0 1 N N N 1.531 -27.729 35.675 1.064 2.783 -1.088 H4 L58 37 L58 H11 H11 H 0 1 N N N -4.449 -28.918 35.092 -2.470 -1.818 0.605 H11 L58 38 L58 H10 H10 H 0 1 N N N -6.207 -29.972 36.450 -4.900 -2.165 0.752 H10 L58 39 L58 H9 H9 H 0 1 N N N -3.450 -30.495 39.665 -5.569 1.793 -0.696 H9 L58 40 L58 H8 H8 H 0 1 N N N -1.670 -29.328 38.384 -3.141 2.161 -0.839 H8 L58 41 # 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 L58 C17 C16 SING N N 1 L58 O4 C16 SING N N 2 L58 C16 C14 SING N N 3 L58 O2 C15 DOUB N N 4 L58 O3 N2 SING N N 5 L58 C15 N2 SING N N 6 L58 C15 C14 SING N N 7 L58 C14 N1 SING N N 8 L58 N1 C1 SING N N 9 L58 C1 O1 DOUB N N 10 L58 C1 C2 SING N N 11 L58 C7 C2 DOUB Y N 12 L58 C7 C6 SING Y N 13 L58 C2 C3 SING Y N 14 L58 C6 C5 DOUB Y N 15 L58 C3 C4 DOUB Y N 16 L58 C5 C4 SING Y N 17 L58 C5 C8 SING N N 18 L58 C13 C8 DOUB Y N 19 L58 C13 C12 SING Y N 20 L58 C8 C9 SING Y N 21 L58 C12 C11 DOUB Y N 22 L58 C9 C10 DOUB Y N 23 L58 C11 C10 SING Y N 24 L58 C11 BR SING N N 25 L58 N2 H12 SING N N 26 L58 O3 H13 SING N N 27 L58 C14 H1 SING N N 28 L58 C16 H2 SING N N 29 L58 O4 H17 SING N N 30 L58 C17 H15 SING N N 31 L58 C17 H14 SING N N 32 L58 C17 H16 SING N N 33 L58 N1 H3 SING N N 34 L58 C7 H7 SING N N 35 L58 C6 H6 SING N N 36 L58 C4 H5 SING N N 37 L58 C3 H4 SING N N 38 L58 C13 H11 SING N N 39 L58 C12 H10 SING N N 40 L58 C10 H9 SING N N 41 L58 C9 H8 SING N N 42 # 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 L58 SMILES ACDLabs 12.01 "Brc2ccc(c1ccc(C(=O)NC(C(=O)NO)C(O)C)cc1)cc2" L58 InChI InChI 1.03 "InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1" L58 InChIKey InChI 1.03 OEJYZUMESQZYFQ-BMIGLBTASA-N L58 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO" L58 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)c2ccc(Br)cc2)C(=O)NO" L58 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)O" L58 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2)Br)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 L58 "SYSTEMATIC NAME" ACDLabs 12.01 "4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide" L58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-bromophenyl)-N-[(2S,3R)-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-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 L58 "Create component" 2012-07-13 RCSB L58 "Initial release" 2013-05-15 RCSB #