data_4U5 # _chem_comp.id 4U5 _chem_comp.name "N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-27 _chem_comp.pdbx_modified_date 2016-03-25 _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 330.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4U5 _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 4ZY1 _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 4U5 CAB C1 C 0 1 N N N 81.663 246.934 84.455 5.790 1.886 -0.659 CAB 4U5 1 4U5 CAX C2 C 0 1 N N N 81.040 248.271 84.053 4.430 1.850 0.041 CAX 4U5 2 4U5 CAC C3 C 0 1 N N N 80.487 248.975 85.295 4.636 1.682 1.547 CAC 4U5 3 4U5 CAD C4 C 0 1 N N N 79.892 248.037 83.068 3.683 3.158 -0.230 CAD 4U5 4 4U5 CAR C5 C 0 1 N N N 82.093 249.167 83.397 3.623 0.692 -0.488 CAR 4U5 5 4U5 OAF O1 O 0 1 N N N 82.192 249.239 82.174 4.090 -0.033 -1.341 OAF 4U5 6 4U5 N N1 N 0 1 N N N 82.867 249.843 84.258 2.383 0.462 -0.014 N 4U5 7 4U5 CA C6 C 0 1 N N R 83.895 250.806 83.829 1.599 -0.663 -0.529 CA 4U5 8 4U5 C C7 C 0 1 N N N 83.926 251.932 84.864 1.963 -1.916 0.227 C 4U5 9 4U5 O O2 O 0 1 N N N 84.170 251.703 86.048 2.796 -1.872 1.107 O 4U5 10 4U5 NAO N2 N 0 1 N N N 83.622 253.144 84.381 1.363 -3.084 -0.077 NAO 4U5 11 4U5 OAG O3 O 0 1 N N N 83.612 254.227 85.313 1.706 -4.261 0.632 OAG 4U5 12 4U5 CAU C8 C 0 1 Y N N 85.165 250.238 83.666 0.130 -0.377 -0.348 CAU 4U5 13 4U5 CAK C9 C 0 1 Y N N 86.098 250.898 82.870 -0.315 0.238 0.809 CAK 4U5 14 4U5 CAI C10 C 0 1 Y N N 87.371 250.371 82.677 -1.658 0.502 0.980 CAI 4U5 15 4U5 CAJ C11 C 0 1 Y N N 85.513 249.037 84.273 -0.767 -0.724 -1.341 CAJ 4U5 16 4U5 CAH C12 C 0 1 Y N N 86.787 248.507 84.081 -2.113 -0.463 -1.181 CAH 4U5 17 4U5 CAS C13 C 0 1 Y N N 87.719 249.171 83.286 -2.567 0.150 -0.015 CAS 4U5 18 4U5 CAT C14 C 0 1 Y N N 88.935 248.654 83.104 -4.014 0.432 0.163 CAT 4U5 19 4U5 CAM C15 C 0 1 Y N N 89.798 249.013 82.165 -5.008 0.137 -0.724 CAM 4U5 20 4U5 CAL C16 C 0 1 Y N N 89.477 247.687 83.826 -4.610 1.048 1.280 CAL 4U5 21 4U5 NAN N3 N 0 1 Y N N 90.685 247.479 83.303 -5.897 1.120 1.066 NAN 4U5 22 4U5 NAW N4 N 0 1 Y N N 90.872 248.241 82.345 -6.172 0.555 -0.186 NAW 4U5 23 4U5 CAA C17 C 0 1 N N N 92.113 248.278 81.530 -7.495 0.435 -0.803 CAA 4U5 24 4U5 H1 H1 H 0 1 N N N 82.487 247.111 85.162 6.322 0.954 -0.467 H1 4U5 25 4U5 H2 H2 H 0 1 N N N 80.899 246.302 84.932 5.644 2.005 -1.732 H2 4U5 26 4U5 H3 H3 H 0 1 N N N 82.051 246.427 83.560 6.374 2.723 -0.276 H3 4U5 27 4U5 H4 H4 H 0 1 N N N 81.303 249.149 86.012 5.219 2.520 1.930 H4 4U5 28 4U5 H5 H5 H 0 1 N N N 80.043 249.938 85.003 3.667 1.657 2.046 H5 4U5 29 4U5 H6 H6 H 0 1 N N N 79.717 248.343 85.762 5.168 0.751 1.740 H6 4U5 30 4U5 H7 H7 H 0 1 N N N 79.132 247.393 83.536 3.536 3.277 -1.303 H7 4U5 31 4U5 H8 H8 H 0 1 N N N 79.438 249.002 82.798 2.714 3.132 0.269 H8 4U5 32 4U5 H9 H9 H 0 1 N N N 80.280 247.548 82.162 4.266 3.995 0.153 H9 4U5 33 4U5 H10 H10 H 0 1 N N N 82.740 249.686 85.237 2.009 1.042 0.668 H10 4U5 34 4U5 H11 H11 H 0 1 N N N 83.573 251.246 82.874 1.814 -0.802 -1.588 H11 4U5 35 4U5 H12 H12 H 0 1 N N N 83.412 253.284 83.413 0.698 -3.119 -0.782 H12 4U5 36 4U5 H13 H13 H 0 1 N N N 83.826 253.902 86.180 1.224 -5.048 0.344 H13 4U5 37 4U5 H14 H14 H 0 1 N N N 85.830 251.831 82.396 0.391 0.511 1.580 H14 4U5 38 4U5 H15 H15 H 0 1 N N N 88.086 250.892 82.057 -2.005 0.982 1.883 H15 4U5 39 4U5 H16 H16 H 0 1 N N N 84.798 248.516 84.892 -0.414 -1.199 -2.244 H16 4U5 40 4U5 H17 H17 H 0 1 N N N 87.055 247.573 84.553 -2.813 -0.735 -1.957 H17 4U5 41 4U5 H18 H18 H 0 1 N N N 89.661 249.773 81.410 -4.885 -0.343 -1.683 H18 4U5 42 4U5 H19 H19 H 0 1 N N N 89.033 247.173 84.665 -4.094 1.398 2.162 H19 4U5 43 4U5 H20 H20 H 0 1 N N N 92.825 247.531 81.911 -7.947 -0.513 -0.511 H20 4U5 44 4U5 H21 H21 H 0 1 N N N 91.870 248.051 80.481 -8.127 1.258 -0.468 H21 4U5 45 4U5 H22 H22 H 0 1 N N N 92.564 249.279 81.594 -7.395 0.472 -1.888 H22 4U5 46 # 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 4U5 CAA NAW SING N N 1 4U5 CAM NAW SING Y N 2 4U5 CAM CAT DOUB Y N 3 4U5 OAF CAR DOUB N N 4 4U5 NAW NAN SING Y N 5 4U5 CAI CAK DOUB Y N 6 4U5 CAI CAS SING Y N 7 4U5 CAK CAU SING Y N 8 4U5 CAD CAX SING N N 9 4U5 CAT CAS SING N N 10 4U5 CAT CAL SING Y N 11 4U5 CAS CAH DOUB Y N 12 4U5 NAN CAL DOUB Y N 13 4U5 CAR CAX SING N N 14 4U5 CAR N SING N N 15 4U5 CAU CA SING N N 16 4U5 CAU CAJ DOUB Y N 17 4U5 CA N SING N N 18 4U5 CA C SING N N 19 4U5 CAX CAB SING N N 20 4U5 CAX CAC SING N N 21 4U5 CAH CAJ SING Y N 22 4U5 NAO C SING N N 23 4U5 NAO OAG SING N N 24 4U5 C O DOUB N N 25 4U5 CAB H1 SING N N 26 4U5 CAB H2 SING N N 27 4U5 CAB H3 SING N N 28 4U5 CAC H4 SING N N 29 4U5 CAC H5 SING N N 30 4U5 CAC H6 SING N N 31 4U5 CAD H7 SING N N 32 4U5 CAD H8 SING N N 33 4U5 CAD H9 SING N N 34 4U5 N H10 SING N N 35 4U5 CA H11 SING N N 36 4U5 NAO H12 SING N N 37 4U5 OAG H13 SING N N 38 4U5 CAK H14 SING N N 39 4U5 CAI H15 SING N N 40 4U5 CAJ H16 SING N N 41 4U5 CAH H17 SING N N 42 4U5 CAM H18 SING N N 43 4U5 CAL H19 SING N N 44 4U5 CAA H20 SING N N 45 4U5 CAA H21 SING N N 46 4U5 CAA H22 SING N N 47 # 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 4U5 SMILES ACDLabs 12.01 "CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2cnn(c2)C)=O" 4U5 InChI InChI 1.03 "InChI=1S/C17H22N4O3/c1-17(2,3)16(23)19-14(15(22)20-24)12-7-5-11(6-8-12)13-9-18-21(4)10-13/h5-10,14,24H,1-4H3,(H,19,23)(H,20,22)/t14-/m1/s1" 4U5 InChIKey InChI 1.03 XIZQLYZWBXQWFR-CQSZACIVSA-N 4U5 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)[C@@H](NC(=O)C(C)(C)C)C(=O)NO" 4U5 SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)C(C)(C)C)C(=O)NO" 4U5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO" 4U5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO" # 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 4U5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide" 4U5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,2-dimethyl-N-[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(oxidanylamino)-2-oxidanylidene-ethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4U5 "Create component" 2015-05-27 RCSB 4U5 "Initial release" 2016-03-30 RCSB #