data_4SY # _chem_comp.id 4SY _chem_comp.name "tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _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 346.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SY _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 4ZW6 _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 4SY CAV C1 C 0 1 Y N N 88.670 120.117 132.239 0.303 0.461 0.356 CAV 4SY 1 4SY CAK C2 C 0 1 Y N N 88.352 121.420 132.617 1.104 0.751 1.445 CAK 4SY 2 4SY CAI C3 C 0 1 Y N N 87.911 121.649 133.915 2.454 0.462 1.410 CAI 4SY 3 4SY CAJ C4 C 0 1 Y N N 88.584 119.056 133.136 0.849 -0.121 -0.775 CAJ 4SY 4 4SY CAH C5 C 0 1 Y N N 88.149 119.286 134.433 2.197 -0.415 -0.820 CAH 4SY 5 4SY CAT C6 C 0 1 Y N N 87.801 120.584 134.803 3.008 -0.124 0.274 CAT 4SY 6 4SY CAU C7 C 0 1 Y N N 87.357 120.864 136.243 4.459 -0.437 0.230 CAU 4SY 7 4SY CAM C8 C 0 1 Y N N 88.007 121.789 137.065 5.130 -1.002 -0.814 CAM 4SY 8 4SY CAL C9 C 0 1 Y N N 86.323 120.279 136.973 5.393 -0.198 1.257 CAL 4SY 9 4SY NAN N1 N 0 1 Y N N 86.336 120.863 138.236 6.563 -0.608 0.844 NAN 4SY 10 4SY NAX N2 N 0 1 Y N N 87.365 121.787 138.290 6.424 -1.117 -0.453 NAX 4SY 11 4SY CAA C10 C 0 1 N N N 87.742 122.625 139.432 7.500 -1.674 -1.277 CAA 4SY 12 4SY CAD C11 C 0 1 N N N 90.769 117.139 127.242 -6.067 -0.438 -0.354 CAD 4SY 13 4SY CAY C12 C 0 1 N N N 91.638 118.267 127.876 -5.275 -1.712 -0.053 CAY 4SY 14 4SY CAB C13 C 0 1 N N N 91.837 119.330 126.852 -5.322 -1.998 1.450 CAB 4SY 15 4SY CAC C14 C 0 1 N N N 93.027 117.667 128.315 -5.890 -2.887 -0.815 CAC 4SY 16 4SY OAQ O1 O 0 1 N N N 90.872 118.748 129.030 -3.895 -1.535 -0.469 OAQ 4SY 17 4SY CAR C15 C 0 1 N N N 91.401 119.729 129.916 -3.206 -0.534 0.112 CAR 4SY 18 4SY OAE O2 O 0 1 N N N 92.480 120.287 129.682 -3.742 0.171 0.943 OAE 4SY 19 4SY N N3 N 0 1 N N N 90.520 120.304 130.756 -1.920 -0.315 -0.229 N 4SY 20 4SY CA C16 C 0 1 N N S 89.163 119.826 130.844 -1.170 0.773 0.403 CA 4SY 21 4SY C C17 C 0 1 N N N 88.298 120.454 129.783 -1.434 2.060 -0.336 C 4SY 22 4SY O O3 O 0 1 N N N 87.221 119.945 129.463 -2.177 2.067 -1.295 O 4SY 23 4SY NAO N4 N 0 1 N N N 88.713 121.564 129.169 -0.846 3.203 0.070 NAO 4SY 24 4SY OAG O4 O 0 1 N N N 87.870 122.149 128.147 -1.095 4.412 -0.623 OAG 4SY 25 4SY H1 H1 H 0 1 N N N 88.446 122.236 131.915 0.674 1.206 2.325 H1 4SY 26 4SY H2 H2 H 0 1 N N N 87.655 122.649 134.233 3.078 0.690 2.261 H2 4SY 27 4SY H3 H3 H 0 1 N N N 88.855 118.058 132.824 0.219 -0.346 -1.622 H3 4SY 28 4SY H4 H4 H 0 1 N N N 88.081 118.475 135.143 2.622 -0.869 -1.703 H4 4SY 29 4SY H5 H5 H 0 1 N N N 88.858 122.396 136.793 4.703 -1.304 -1.759 H5 4SY 30 4SY H6 H6 H 0 1 N N N 85.641 119.517 136.624 5.180 0.246 2.217 H6 4SY 31 4SY H7 H7 H 0 1 N N N 87.072 122.415 140.278 7.957 -0.878 -1.865 H7 4SY 32 4SY H8 H8 H 0 1 N N N 88.780 122.403 139.723 8.253 -2.128 -0.633 H8 4SY 33 4SY H9 H9 H 0 1 N N N 87.658 123.685 139.152 7.090 -2.431 -1.946 H9 4SY 34 4SY H10 H10 H 0 1 N N N 90.608 116.340 127.981 -7.102 -0.572 -0.042 H10 4SY 35 4SY H11 H11 H 0 1 N N N 89.798 117.554 126.933 -5.628 0.399 0.189 H11 4SY 36 4SY H12 H12 H 0 1 N N N 91.287 116.727 126.364 -6.033 -0.234 -1.424 H12 4SY 37 4SY H13 H13 H 0 1 N N N 92.449 120.139 127.277 -6.358 -2.132 1.762 H13 4SY 38 4SY H14 H14 H 0 1 N N N 92.349 118.904 125.976 -4.758 -2.906 1.664 H14 4SY 39 4SY H15 H15 H 0 1 N N N 90.860 119.732 126.546 -4.884 -1.161 1.993 H15 4SY 40 4SY H16 H16 H 0 1 N N N 92.866 116.884 129.071 -5.857 -2.684 -1.885 H16 4SY 41 4SY H17 H17 H 0 1 N N N 93.532 117.233 127.439 -5.326 -3.795 -0.600 H17 4SY 42 4SY H18 H18 H 0 1 N N N 93.653 118.465 128.741 -6.926 -3.021 -0.503 H18 4SY 43 4SY H19 H19 H 0 1 N N N 90.811 121.072 131.326 -1.492 -0.878 -0.893 H19 4SY 44 4SY H20 H20 H 0 1 N N N 89.154 118.736 130.696 -1.487 0.878 1.440 H20 4SY 45 4SY H21 H21 H 0 1 N N N 89.588 121.983 129.410 -0.253 3.197 0.837 H21 4SY 46 4SY H22 H22 H 0 1 N N N 87.086 121.623 128.044 -0.629 5.177 -0.259 H22 4SY 47 # 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 4SY CAB CAY SING N N 1 4SY CAD CAY SING N N 2 4SY CAY CAC SING N N 3 4SY CAY OAQ SING N N 4 4SY OAG NAO SING N N 5 4SY OAQ CAR SING N N 6 4SY NAO C SING N N 7 4SY O C DOUB N N 8 4SY OAE CAR DOUB N N 9 4SY C CA SING N N 10 4SY CAR N SING N N 11 4SY N CA SING N N 12 4SY CA CAV SING N N 13 4SY CAV CAK DOUB Y N 14 4SY CAV CAJ SING Y N 15 4SY CAK CAI SING Y N 16 4SY CAJ CAH DOUB Y N 17 4SY CAI CAT DOUB Y N 18 4SY CAH CAT SING Y N 19 4SY CAT CAU SING N N 20 4SY CAU CAL SING Y N 21 4SY CAU CAM DOUB Y N 22 4SY CAL NAN DOUB Y N 23 4SY CAM NAX SING Y N 24 4SY NAN NAX SING Y N 25 4SY NAX CAA SING N N 26 4SY CAK H1 SING N N 27 4SY CAI H2 SING N N 28 4SY CAJ H3 SING N N 29 4SY CAH H4 SING N N 30 4SY CAM H5 SING N N 31 4SY CAL H6 SING N N 32 4SY CAA H7 SING N N 33 4SY CAA H8 SING N N 34 4SY CAA H9 SING N N 35 4SY CAD H10 SING N N 36 4SY CAD H11 SING N N 37 4SY CAD H12 SING N N 38 4SY CAB H13 SING N N 39 4SY CAB H14 SING N N 40 4SY CAB H15 SING N N 41 4SY CAC H16 SING N N 42 4SY CAC H17 SING N N 43 4SY CAC H18 SING N N 44 4SY N H19 SING N N 45 4SY CA H20 SING N N 46 4SY NAO H21 SING N N 47 4SY OAG H22 SING N N 48 # 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 4SY SMILES ACDLabs 12.01 "c1(ccc(cc1)c2cnn(c2)C)C(NC(OC(C)(C)C)=O)C(=O)NO" 4SY InChI InChI 1.03 "InChI=1S/C17H22N4O4/c1-17(2,3)25-16(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-/m0/s1" 4SY InChIKey InChI 1.03 SASAIIBKYJIJKV-AWEZNQCLSA-N 4SY SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO" 4SY SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)OC(C)(C)C)C(=O)NO" 4SY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO" 4SY SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=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 4SY "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate" 4SY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(oxidanylamino)-2-oxidanylidene-ethyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4SY "Create component" 2015-05-21 RCSB 4SY "Initial release" 2016-03-30 RCSB #