data_7YR # _chem_comp.id 7YR _chem_comp.name "(2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-15 _chem_comp.pdbx_modified_date 2018-07-06 _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 464.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YR _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 5WXT _chem_comp.pdbx_subcomponent_list "7YO GLY ARG NIT" _chem_comp.pdbx_processing_site PDBJ # 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 7YR C5 C15 C 0 1 N N N 4.724 -32.021 -26.687 -4.799 -1.618 0.481 C5 7YO 1 7YR O2 O5 O 0 1 N N N 4.091 -32.992 -26.415 -4.696 -2.318 1.465 O2 7YO 2 7YR C4 C16 C 0 1 N N R 5.159 -31.774 -28.095 -6.143 -1.430 -0.173 C4 7YO 3 7YR N1 N8 N 0 1 N N N 4.117 -31.599 -29.090 -7.216 -1.821 0.749 N1 7YO 4 7YR C3 C17 C 0 1 N N N 5.737 -33.085 -28.551 -6.281 -2.369 -1.392 C3 7YO 5 7YR C2 C18 C 0 1 N N N 4.715 -33.765 -29.415 -7.780 -2.745 -1.332 C2 7YO 6 7YR C1 C19 C 0 1 N N N 3.936 -32.620 -29.890 -8.152 -2.556 0.125 C1 7YO 7 7YR O1 O6 O 0 1 N N N 3.268 -32.688 -30.882 -9.149 -3.004 0.651 O1 7YO 8 7YR N2 N7 N 0 1 N N N 5.050 -31.164 -25.777 -3.711 -1.003 -0.026 N GLY 9 7YR C6 C14 C 0 1 N N N 4.756 -31.203 -24.364 -2.405 -1.182 0.613 CA GLY 10 7YR C7 C13 C 0 1 N N N 3.402 -31.556 -23.812 -1.365 -0.395 -0.142 C GLY 11 7YR O3 O4 O 0 1 N N N 3.363 -32.137 -22.752 -1.683 0.250 -1.118 O GLY 12 7YR N3 N6 N 0 1 N N N 2.310 -31.240 -24.425 -0.081 -0.409 0.267 N ARG 13 7YR C8 C10 C 0 1 N N S 0.968 -31.526 -23.841 0.931 0.355 -0.467 CA ARG 14 7YR C9 C4 C 0 1 N N N 0.468 -30.410 -22.917 2.287 -0.263 -0.244 C ARG 15 7YR O4 O1 O 0 1 N N N -0.578 -30.366 -22.323 2.398 -1.245 0.458 O ARG 16 7YR C10 C1 C 0 1 N N N 0.846 -32.946 -23.291 0.940 1.801 0.034 CB ARG 17 7YR C11 C11 C 0 1 N N N 0.276 -33.895 -24.334 -0.395 2.467 -0.304 CG ARG 18 7YR C12 C2 C 0 1 N N N 0.599 -35.352 -24.090 -0.385 3.912 0.197 CD ARG 19 7YR N4 N3 N 0 1 N N N 0.387 -36.146 -25.269 -1.664 4.550 -0.127 NE ARG 20 7YR C13 C12 C 0 1 N N N 0.014 -37.406 -25.276 -1.888 5.859 0.228 CZ ARG 21 7YR N6 N4 N 0 1 N N N -0.341 -38.014 -24.180 -3.088 6.457 -0.076 NH1 ARG 22 7YR N5 N5 N 0 1 N N N -0.019 -38.048 -26.329 -0.964 6.533 0.852 NH2 ARG 23 7YR N7 N1 N 0 1 N N N 1.298 -29.429 -22.873 3.377 0.276 -0.826 N1 NIT 24 7YR C14 C3 C 0 1 Y N N 1.335 -28.185 -22.337 4.649 -0.238 -0.543 C1 NIT 25 7YR C19 C5 C 0 1 Y N N 2.511 -27.569 -22.657 5.743 0.614 -0.475 C2 NIT 26 7YR C18 C6 C 0 1 Y N N 2.746 -26.289 -22.274 6.997 0.108 -0.196 C3 NIT 27 7YR C17 C7 C 0 1 Y N N 1.775 -25.611 -21.593 7.164 -1.255 0.017 C4 NIT 28 7YR N8 N2 N 0 1 N N N 1.990 -24.299 -21.198 8.434 -1.768 0.300 N4 NIT 29 7YR O6 O2 O 0 1 N N N 1.538 -24.145 -19.869 8.604 -3.157 0.518 ON1 NIT 30 7YR O5 O3 O 0 1 N N N 3.372 -23.914 -21.171 9.550 -0.899 0.369 ON2 NIT 31 7YR C16 C8 C 0 1 Y N N 0.567 -26.216 -21.312 6.069 -2.107 -0.050 C5 NIT 32 7YR C15 C9 C 0 1 Y N N 0.317 -27.514 -21.697 4.815 -1.599 -0.323 C6 NIT 33 7YR H23 H23 H 0 1 N N N 5.911 -30.972 -28.144 -6.271 -0.392 -0.481 H23 7YO 34 7YR H24 H24 H 0 1 N N N 3.577 -30.760 -29.160 -7.245 -1.580 1.688 H24 7YO 35 7YR H25 H25 H 0 1 N N N 5.968 -33.715 -27.679 -6.048 -1.844 -2.318 H25 7YO 36 7YR H26 H26 H 0 1 N N N 6.656 -32.907 -29.129 -5.652 -3.252 -1.277 H26 7YO 37 7YR H27 H27 H 0 1 N N N 4.094 -34.461 -28.832 -8.366 -2.078 -1.964 H27 7YO 38 7YR H28 H28 H 0 1 N N N 5.187 -34.305 -30.249 -7.926 -3.782 -1.634 H28 7YO 39 7YR H22 H22 H 0 1 N N N 5.573 -30.372 -26.092 -3.793 -0.444 -0.814 H GLY 40 7YR H20 H20 H 0 1 N N N 5.458 -31.930 -23.930 -2.453 -0.826 1.643 HA2 GLY 41 7YR H21 H21 H 0 1 N N N 4.986 -30.198 -23.980 -2.138 -2.238 0.606 HA3 GLY 42 7YR H19 H19 H 0 1 N N N 2.366 -30.791 -25.317 0.174 -0.926 1.048 H ARG 43 7YR H12 H12 H 0 1 N N N 0.278 -31.503 -24.697 0.695 0.341 -1.531 HA ARG 44 7YR H1 H1 H 0 1 N N N 0.181 -32.935 -22.415 1.088 1.810 1.114 HB2 ARG 45 7YR H2 H2 H 0 1 N N N 1.843 -33.301 -22.990 1.751 2.347 -0.448 HB3 ARG 46 7YR H13 H13 H 0 1 N N N 0.682 -33.612 -25.316 -0.542 2.457 -1.384 HG2 ARG 47 7YR H14 H14 H 0 1 N N N -0.818 -33.781 -24.343 -1.206 1.921 0.178 HG3 ARG 48 7YR H3 H3 H 0 1 N N N -0.047 -35.731 -23.284 -0.238 3.922 1.277 HD2 ARG 49 7YR H4 H4 H 0 1 N N N 1.653 -35.438 -23.787 0.426 4.458 -0.285 HD3 ARG 50 7YR H15 H15 H 0 1 N N N 0.535 -35.705 -26.154 -2.352 4.048 -0.592 HE ARG 51 7YR H16 H16 H 0 1 N N N -0.333 -37.521 -23.310 -3.776 5.956 -0.541 HH11 ARG 52 7YR H17 H17 H 0 1 N N N -0.621 -38.973 -24.209 -3.247 7.381 0.174 HH12 ARG 53 7YR H18 H18 H 0 1 N N N -0.328 -38.988 -26.185 -1.122 7.457 1.102 HH21 ARG 54 7YR H5 H5 H 0 1 N N N 2.142 -29.641 -23.366 3.280 1.020 -1.441 HN12 NIT 55 7YR H6 H6 H 0 1 N N N 3.260 -28.106 -23.220 5.614 1.673 -0.641 H2 NIT 56 7YR H7 H7 H 0 1 N N N 3.688 -25.813 -22.504 7.848 0.770 -0.145 H3 NIT 57 7YR H8 H8 H 0 1 N N N -0.194 -25.663 -20.782 6.199 -3.166 0.116 H5 NIT 58 7YR H9 H9 H 0 1 N N N -0.636 -27.985 -21.505 3.963 -2.261 -0.371 H6 NIT 59 7YR H10 H10 H 0 1 N N N 1.680 -23.249 -19.587 9.516 -3.417 0.707 H10 NIT 60 7YR H11 H11 H 0 1 N N N 3.444 -23.008 -20.893 10.384 -1.345 0.570 H11 NIT 61 # 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 7YR O1 C1 DOUB N N 1 7YR C1 C2 SING N N 2 7YR C1 N1 SING N N 3 7YR C2 C3 SING N N 4 7YR N1 C4 SING N N 5 7YR C3 C4 SING N N 6 7YR C4 C5 SING N N 7 7YR C5 O2 DOUB N N 8 7YR C5 N2 SING N N 9 7YR N5 C13 DOUB N N 10 7YR N2 C6 SING N N 11 7YR C13 N4 SING N N 12 7YR C13 N6 SING N N 13 7YR N4 C12 SING N N 14 7YR N3 C8 SING N N 15 7YR N3 C7 SING N N 16 7YR C6 C7 SING N N 17 7YR C11 C12 SING N N 18 7YR C11 C10 SING N N 19 7YR C8 C10 SING N N 20 7YR C8 C9 SING N N 21 7YR C7 O3 DOUB N N 22 7YR C9 N7 SING N N 23 7YR C9 O4 DOUB N N 24 7YR N7 C14 SING N N 25 7YR C19 C14 DOUB Y N 26 7YR C19 C18 SING Y N 27 7YR C14 C15 SING Y N 28 7YR C18 C17 DOUB Y N 29 7YR C15 C16 DOUB Y N 30 7YR C17 C16 SING Y N 31 7YR C17 N8 SING N N 32 7YR N8 O5 SING N N 33 7YR N8 O6 SING N N 34 7YR C10 H1 SING N N 35 7YR C10 H2 SING N N 36 7YR C12 H3 SING N N 37 7YR C12 H4 SING N N 38 7YR N7 H5 SING N N 39 7YR C19 H6 SING N N 40 7YR C18 H7 SING N N 41 7YR C16 H8 SING N N 42 7YR C15 H9 SING N N 43 7YR O6 H10 SING N N 44 7YR O5 H11 SING N N 45 7YR C8 H12 SING N N 46 7YR C11 H13 SING N N 47 7YR C11 H14 SING N N 48 7YR N4 H15 SING N N 49 7YR N6 H16 SING N N 50 7YR N6 H17 SING N N 51 7YR N5 H18 SING N N 52 7YR N3 H19 SING N N 53 7YR C6 H20 SING N N 54 7YR C6 H21 SING N N 55 7YR N2 H22 SING N N 56 7YR C4 H23 SING N N 57 7YR N1 H24 SING N N 58 7YR C3 H25 SING N N 59 7YR C3 H26 SING N N 60 7YR C2 H27 SING N N 61 7YR C2 H28 SING N N 62 # 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 7YR InChI InChI 1.03 "InChI=1S/C19H28N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14,32-33H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14+/m0/s1" 7YR InChIKey InChI 1.03 SMBOPPKPUARFHS-UONOGXRCSA-N 7YR SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O" 7YR SMILES CACTVS 3.385 "NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O" 7YR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)Nc1ccc(cc1)N(O)O)NC(=O)CNC(=O)[C@H]2CCC(=O)N2" 7YR SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C2CCC(=O)N2)N(O)O" # 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 7YR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[2-[[(2~{S})-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YR "Create component" 2017-02-15 PDBJ 7YR "Initial release" 2018-07-11 RCSB #