data_4T2 # _chem_comp.id 4T2 _chem_comp.name ;tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O5" _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 400.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4T2 _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 4ZW8 _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 4T2 CAA C1 C 0 1 N N N 93.503 117.533 127.748 6.911 -1.140 0.416 CAA 4T2 1 4T2 CBC C2 C 0 1 N N N 92.067 118.062 127.649 6.035 -2.061 -0.436 CBC 4T2 2 4T2 CAB C3 C 0 1 N N N 91.190 116.963 127.045 6.241 -1.735 -1.916 CAB 4T2 3 4T2 CAC C4 C 0 1 N N N 92.021 119.283 126.727 6.423 -3.518 -0.176 CAC 4T2 4 4T2 OAT O1 O 0 1 N N N 91.545 118.370 128.959 4.640 -1.862 -0.086 OAT 4T2 5 4T2 CAV C5 C 0 1 N N N 91.934 119.518 129.599 4.137 -0.625 -0.257 CAV 4T2 6 4T2 OAE O2 O 0 1 N N N 93.069 119.972 129.483 4.844 0.264 -0.687 OAE 4T2 7 4T2 N N1 N 0 1 N N N 91.070 120.139 130.410 2.849 -0.373 0.049 N 4T2 8 4T2 CA C6 C 0 1 N N S 89.704 119.640 130.611 2.301 0.973 -0.137 CA 4T2 9 4T2 C C7 C 0 1 N N N 88.786 120.240 129.550 2.603 1.811 1.079 C 4T2 10 4T2 O O3 O 0 1 N N N 87.736 119.684 129.238 3.215 1.330 2.009 O 4T2 11 4T2 NAR N2 N 0 1 N N N 89.243 121.365 128.982 2.193 3.093 1.132 NAR 4T2 12 4T2 OAH O4 O 0 1 N N N 88.422 121.963 127.969 2.477 3.880 2.275 OAH 4T2 13 4T2 CBA C8 C 0 1 Y N N 89.293 119.961 131.901 0.809 0.886 -0.330 CBA 4T2 14 4T2 CAO C9 C 0 1 Y N N 89.173 121.287 132.309 0.187 1.697 -1.262 CAO 4T2 15 4T2 CAM C10 C 0 1 Y N N 88.775 121.576 133.612 -1.180 1.622 -1.442 CAM 4T2 16 4T2 CAN C11 C 0 1 Y N N 89.026 118.932 132.794 0.068 -0.007 0.422 CAN 4T2 17 4T2 CAL C12 C 0 1 Y N N 88.627 119.217 134.092 -1.299 -0.091 0.249 CAL 4T2 18 4T2 CAY C13 C 0 1 Y N N 88.498 120.538 134.497 -1.932 0.727 -0.684 CAY 4T2 19 4T2 CAZ C14 C 0 1 Y N N 88.110 120.803 135.804 -3.401 0.642 -0.874 CAZ 4T2 20 4T2 CAP C15 C 0 1 Y N N 88.873 121.670 136.572 -4.152 -0.248 -0.112 CAP 4T2 21 4T2 CAK C16 C 0 1 Y N N 86.989 120.188 136.348 -4.033 1.458 -1.811 CAK 4T2 22 4T2 CAI C17 C 0 1 Y N N 86.617 120.453 137.661 -5.400 1.381 -1.989 CAI 4T2 23 4T2 CAJ C18 C 0 1 Y N N 87.375 121.328 138.428 -6.150 0.497 -1.240 CAJ 4T2 24 4T2 CAX C19 C 0 1 Y N N 88.502 121.933 137.883 -5.530 -0.322 -0.295 CAX 4T2 25 4T2 CAU C20 C 0 1 N N N 89.262 122.805 138.647 -6.336 -1.266 0.512 CAU 4T2 26 4T2 NAD N3 N 0 1 N N N 88.627 123.749 139.334 -7.707 -1.339 0.328 NAD 4T2 27 4T2 NAQ N4 N 0 1 N N N 90.592 122.646 138.655 -5.757 -2.027 1.393 NAQ 4T2 28 4T2 OAG O5 O 0 1 N N N 91.377 123.571 139.475 -6.528 -2.930 2.165 OAG 4T2 29 4T2 H1 H1 H 0 1 N N N 93.526 116.656 128.412 6.764 -1.372 1.471 H1 4T2 30 4T2 H2 H2 H 0 1 N N N 93.857 117.244 126.747 7.958 -1.289 0.154 H2 4T2 31 4T2 H3 H3 H 0 1 N N N 94.156 118.319 128.155 6.634 -0.102 0.231 H3 4T2 32 4T2 H4 H4 H 0 1 N N N 91.212 116.077 127.696 7.288 -1.884 -2.179 H4 4T2 33 4T2 H5 H5 H 0 1 N N N 90.156 117.327 126.956 5.617 -2.391 -2.523 H5 4T2 34 4T2 H6 H6 H 0 1 N N N 91.572 116.695 126.049 5.964 -0.697 -2.101 H6 4T2 35 4T2 H7 H7 H 0 1 N N N 92.647 120.084 127.147 6.277 -3.750 0.879 H7 4T2 36 4T2 H8 H8 H 0 1 N N N 92.399 119.005 125.732 5.800 -4.174 -0.783 H8 4T2 37 4T2 H9 H9 H 0 1 N N N 90.983 119.637 126.639 7.471 -3.667 -0.438 H9 4T2 38 4T2 H10 H10 H 0 1 N N N 91.362 120.965 130.892 2.284 -1.083 0.392 H10 4T2 39 4T2 H11 H11 H 0 1 N N N 89.705 118.548 130.481 2.755 1.431 -1.016 H11 4T2 40 4T2 H12 H12 H 0 1 N N N 90.117 121.769 129.252 1.704 3.477 0.388 H12 4T2 41 4T2 H13 H13 H 0 1 N N N 87.642 121.436 127.841 2.143 4.786 2.221 H13 4T2 42 4T2 H14 H14 H 0 1 N N N 89.388 122.088 131.618 0.771 2.390 -1.849 H14 4T2 43 4T2 H15 H15 H 0 1 N N N 88.682 122.602 133.935 -1.665 2.256 -2.170 H15 4T2 44 4T2 H16 H16 H 0 1 N N N 89.129 117.905 132.477 0.560 -0.641 1.145 H16 4T2 45 4T2 H17 H17 H 0 1 N N N 88.418 118.415 134.784 -1.876 -0.790 0.836 H17 4T2 46 4T2 H18 H18 H 0 1 N N N 89.751 122.138 136.152 -3.667 -0.879 0.618 H18 4T2 47 4T2 H19 H19 H 0 1 N N N 86.406 119.503 135.750 -3.451 2.152 -2.400 H19 4T2 48 4T2 H20 H20 H 0 1 N N N 85.742 119.980 138.083 -5.885 2.016 -2.716 H20 4T2 49 4T2 H21 H21 H 0 1 N N N 87.089 121.539 139.448 -7.220 0.441 -1.383 H21 4T2 50 4T2 H22 H22 H 0 1 N N N 89.146 124.392 139.898 -8.139 -0.771 -0.329 H22 4T2 51 4T2 H24 H24 H 0 1 N N N 92.300 123.358 139.398 -6.010 -3.453 2.792 H24 4T2 52 4T2 H25 H25 H 0 1 N N N 87.630 123.817 139.287 -8.235 -1.957 0.857 H25 4T2 53 # 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 4T2 CAC CBC SING N N 1 4T2 CAB CBC SING N N 2 4T2 CBC CAA SING N N 3 4T2 CBC OAT SING N N 4 4T2 OAH NAR SING N N 5 4T2 OAT CAV SING N N 6 4T2 NAR C SING N N 7 4T2 O C DOUB N N 8 4T2 OAE CAV DOUB N N 9 4T2 C CA SING N N 10 4T2 CAV N SING N N 11 4T2 N CA SING N N 12 4T2 CA CBA SING N N 13 4T2 CBA CAO DOUB Y N 14 4T2 CBA CAN SING Y N 15 4T2 CAO CAM SING Y N 16 4T2 CAN CAL DOUB Y N 17 4T2 CAM CAY DOUB Y N 18 4T2 CAL CAY SING Y N 19 4T2 CAY CAZ SING N N 20 4T2 CAZ CAK DOUB Y N 21 4T2 CAZ CAP SING Y N 22 4T2 CAK CAI SING Y N 23 4T2 CAP CAX DOUB Y N 24 4T2 CAI CAJ DOUB Y N 25 4T2 CAX CAJ SING Y N 26 4T2 CAX CAU SING N N 27 4T2 CAU NAQ DOUB N Z 28 4T2 CAU NAD SING N N 29 4T2 NAQ OAG SING N N 30 4T2 CAA H1 SING N N 31 4T2 CAA H2 SING N N 32 4T2 CAA H3 SING N N 33 4T2 CAB H4 SING N N 34 4T2 CAB H5 SING N N 35 4T2 CAB H6 SING N N 36 4T2 CAC H7 SING N N 37 4T2 CAC H8 SING N N 38 4T2 CAC H9 SING N N 39 4T2 N H10 SING N N 40 4T2 CA H11 SING N N 41 4T2 NAR H12 SING N N 42 4T2 OAH H13 SING N N 43 4T2 CAO H14 SING N N 44 4T2 CAM H15 SING N N 45 4T2 CAN H16 SING N N 46 4T2 CAL H17 SING N N 47 4T2 CAP H18 SING N N 48 4T2 CAK H19 SING N N 49 4T2 CAI H20 SING N N 50 4T2 CAJ H21 SING N N 51 4T2 NAD H22 SING N N 52 4T2 OAG H24 SING N N 53 4T2 NAD H25 SING N N 54 # 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 4T2 SMILES ACDLabs 12.01 "CC(OC(NC(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)=O)(C)C" 4T2 InChI InChI 1.03 "InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m0/s1" 4T2 InChIKey InChI 1.03 CCCMQBNSUBVSAB-INIZCTEOSA-N 4T2 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O" 4T2 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO" 4T2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO" 4T2 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)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 4T2 "SYSTEMATIC NAME" ACDLabs 12.01 ;tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate ; 4T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;tert-butyl N-[(1S)-2-(oxidanylamino)-1-[4-[3-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]phenyl]-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 4T2 "Create component" 2015-05-21 RCSB 4T2 "Initial release" 2016-03-30 RCSB #