data_4U6 # _chem_comp.id 4U6 _chem_comp.name "N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-27 _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 384.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4U6 _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 4ZYQ _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 4U6 CAA C1 C 0 1 N N N 177.156 18.977 84.997 6.793 1.546 -1.482 CAA 4U6 1 4U6 CBB C2 C 0 1 N N N 177.789 17.638 84.619 5.528 1.702 -0.636 CBB 4U6 2 4U6 CAB C3 C 0 1 N N N 178.429 16.997 85.853 5.912 1.818 0.840 CAB 4U6 3 4U6 CAC C4 C 0 1 N N N 178.869 17.861 83.564 4.778 2.964 -1.068 CAC 4U6 4 4U6 CAV C5 C 0 1 N N N 176.718 16.701 84.050 4.641 0.499 -0.831 CAV 4U6 5 4U6 OAF O1 O 0 1 N N N 176.598 16.540 82.836 4.987 -0.395 -1.574 OAF 4U6 6 4U6 N N1 N 0 1 N N N 175.946 16.094 84.962 3.464 0.417 -0.180 N 4U6 7 4U6 CA C6 C 0 1 N N R 174.900 15.132 84.579 2.602 -0.753 -0.370 CA 4U6 8 4U6 C C7 C 0 1 N N N 174.827 14.036 85.652 3.033 -1.851 0.567 C 4U6 9 4U6 O O2 O 0 1 N N N 174.537 14.302 86.817 3.967 -1.675 1.320 O 4U6 10 4U6 NAR N2 N 0 1 N N N 175.133 12.805 85.220 2.379 -3.030 0.570 NAR 4U6 11 4U6 OAH O3 O 0 1 N N N 175.099 11.760 86.179 2.783 -4.062 1.451 OAH 4U6 12 4U6 CAZ C8 C 0 1 Y N N 173.655 15.741 84.398 1.172 -0.376 -0.079 CAZ 4U6 13 4U6 CAO C9 C 0 1 Y N N 172.672 15.055 83.693 0.883 0.467 0.979 CAO 4U6 14 4U6 CAM C10 C 0 1 Y N N 171.428 15.635 83.495 -0.424 0.816 1.250 CAM 4U6 15 4U6 CAN C11 C 0 1 Y N N 173.387 17.010 84.900 0.154 -0.869 -0.875 CAN 4U6 16 4U6 CAL C12 C 0 1 Y N N 172.139 17.592 84.701 -1.157 -0.527 -0.613 CAL 4U6 17 4U6 CAX C13 C 0 1 Y N N 171.159 16.904 83.996 -1.454 0.317 0.455 CAX 4U6 18 4U6 CAY C14 C 0 1 Y N N 169.900 17.465 83.794 -2.862 0.688 0.741 CAY 4U6 19 4U6 CAP C15 C 0 1 Y N N 169.604 18.741 84.260 -3.889 0.189 -0.053 CAP 4U6 20 4U6 CAK C16 C 0 1 Y N N 168.924 16.731 83.130 -3.158 1.532 1.811 CAK 4U6 21 4U6 CAI C17 C 0 1 Y N N 167.659 17.265 82.923 -4.468 1.878 2.080 CAI 4U6 22 4U6 CAJ C18 C 0 1 Y N N 167.362 18.539 83.385 -5.492 1.391 1.292 CAJ 4U6 23 4U6 CAW C19 C 0 1 Y N N 168.334 19.274 84.051 -5.209 0.541 0.222 CAW 4U6 24 4U6 CAT C20 C 0 1 N N N 168.025 20.547 84.507 -6.308 0.019 -0.621 CAT 4U6 25 4U6 NAD N3 N 0 1 N N N 166.743 20.862 84.661 -7.618 0.373 -0.349 NAD 4U6 26 4U6 NAQ N4 N 0 1 N N N 169.031 21.395 84.762 -6.042 -0.773 -1.618 NAQ 4U6 27 4U6 OAG O4 O 0 1 N N N 168.670 22.715 85.232 -7.093 -1.272 -2.425 OAG 4U6 28 4U6 H1 H1 H 0 1 N N N 176.378 18.814 85.757 7.327 0.647 -1.174 H1 4U6 29 4U6 H2 H2 H 0 1 N N N 177.929 19.647 85.402 6.518 1.464 -2.534 H2 4U6 30 4U6 H3 H3 H 0 1 N N N 176.705 19.435 84.104 7.434 2.416 -1.341 H3 4U6 31 4U6 H4 H4 H 0 1 N N N 177.660 16.831 86.621 6.554 2.688 0.982 H4 4U6 32 4U6 H5 H5 H 0 1 N N N 178.881 16.034 85.573 5.011 1.929 1.443 H5 4U6 33 4U6 H6 H6 H 0 1 N N N 179.207 17.665 86.251 6.447 0.919 1.148 H6 4U6 34 4U6 H7 H7 H 0 1 N N N 179.642 18.533 83.966 4.503 2.881 -2.119 H7 4U6 35 4U6 H8 H8 H 0 1 N N N 179.325 16.896 83.297 3.876 3.075 -0.465 H8 4U6 36 4U6 H9 H9 H 0 1 N N N 178.419 18.314 82.669 5.419 3.834 -0.926 H9 4U6 37 4U6 H10 H10 H 0 1 N N N 176.085 16.301 85.931 3.187 1.132 0.414 H10 4U6 38 4U6 H11 H11 H 0 1 N N N 175.206 14.650 83.638 2.684 -1.101 -1.400 H11 4U6 39 4U6 H12 H12 H 0 1 N N N 175.374 12.631 84.265 1.632 -3.171 -0.032 H12 4U6 40 4U6 H13 H13 H 0 1 N N N 174.856 12.115 87.026 2.255 -4.869 1.380 H13 4U6 41 4U6 H14 H14 H 0 1 N N N 172.877 14.070 83.300 1.683 0.853 1.594 H14 4U6 42 4U6 H15 H15 H 0 1 N N N 170.665 15.099 82.950 -0.649 1.474 2.076 H15 4U6 43 4U6 H16 H16 H 0 1 N N N 174.150 17.545 85.446 0.386 -1.523 -1.702 H16 4U6 44 4U6 H17 H17 H 0 1 N N N 171.932 18.577 85.094 -1.951 -0.913 -1.235 H17 4U6 45 4U6 H18 H18 H 0 1 N N N 170.355 19.316 84.781 -3.665 -0.468 -0.880 H18 4U6 46 4U6 H19 H19 H 0 1 N N N 169.151 15.738 82.772 -2.362 1.916 2.431 H19 4U6 47 4U6 H20 H20 H 0 1 N N N 166.907 16.689 82.403 -4.692 2.533 2.909 H20 4U6 48 4U6 H21 H21 H 0 1 N N N 166.379 18.957 83.227 -6.515 1.664 1.508 H21 4U6 49 4U6 H22 H22 H 0 1 N N N 166.487 21.774 84.983 -7.816 0.964 0.395 H22 4U6 50 4U6 H24 H24 H 0 1 N N N 169.457 23.226 85.379 -6.798 -1.852 -3.141 H24 4U6 51 4U6 H25 H25 H 0 1 N N N 166.034 20.187 84.455 -8.338 0.031 -0.902 H25 4U6 52 # 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 4U6 OAF CAV DOUB N N 1 4U6 CAI CAK DOUB Y N 2 4U6 CAI CAJ SING Y N 3 4U6 CAK CAY SING Y N 4 4U6 CAJ CAW DOUB Y N 5 4U6 CAM CAO DOUB Y N 6 4U6 CAM CAX SING Y N 7 4U6 CAC CBB SING N N 8 4U6 CAO CAZ SING Y N 9 4U6 CAY CAX SING N N 10 4U6 CAY CAP DOUB Y N 11 4U6 CAX CAL DOUB Y N 12 4U6 CAV CBB SING N N 13 4U6 CAV N SING N N 14 4U6 CAW CAP SING Y N 15 4U6 CAW CAT SING N N 16 4U6 CAZ CA SING N N 17 4U6 CAZ CAN DOUB Y N 18 4U6 CAT NAD SING N N 19 4U6 CAT NAQ DOUB N Z 20 4U6 CA N SING N N 21 4U6 CA C SING N N 22 4U6 CBB CAA SING N N 23 4U6 CBB CAB SING N N 24 4U6 CAL CAN SING Y N 25 4U6 NAQ OAG SING N N 26 4U6 NAR C SING N N 27 4U6 NAR OAH SING N N 28 4U6 C O DOUB N N 29 4U6 CAA H1 SING N N 30 4U6 CAA H2 SING N N 31 4U6 CAA H3 SING N N 32 4U6 CAB H4 SING N N 33 4U6 CAB H5 SING N N 34 4U6 CAB H6 SING N N 35 4U6 CAC H7 SING N N 36 4U6 CAC H8 SING N N 37 4U6 CAC H9 SING N N 38 4U6 N H10 SING N N 39 4U6 CA H11 SING N N 40 4U6 NAR H12 SING N N 41 4U6 OAH H13 SING N N 42 4U6 CAO H14 SING N N 43 4U6 CAM H15 SING N N 44 4U6 CAN H16 SING N N 45 4U6 CAL H17 SING N N 46 4U6 CAP H18 SING N N 47 4U6 CAK H19 SING N N 48 4U6 CAI H20 SING N N 49 4U6 CAJ H21 SING N N 50 4U6 NAD H22 SING N N 51 4U6 OAG H24 SING N N 52 4U6 NAD H25 SING N N 53 # 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 4U6 SMILES ACDLabs 12.01 "CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2cc(ccc2)/C(N)=N/O)=O" 4U6 InChI InChI 1.03 "InChI=1S/C20H24N4O4/c1-20(2,3)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-/m1/s1" 4U6 InChIKey InChI 1.03 PJBKHMHOENYLFA-MRXNPFEDSA-N 4U6 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O" 4U6 SMILES CACTVS 3.385 "CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO" 4U6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO" 4U6 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=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 4U6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide" 4U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,2-dimethyl-N-[(1R)-2-(oxidanylamino)-1-[4-[3-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]phenyl]-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 4U6 "Create component" 2015-05-27 RCSB 4U6 "Initial release" 2016-03-30 RCSB #