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 
# 
