data_JQG # _chem_comp.id JQG _chem_comp.name "(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H32 N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-13 _chem_comp.pdbx_modified_date 2019-11-15 _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 467.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQG _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 6MFW _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 JQG C02 C1 C 0 1 N N N 14.965 -54.152 -34.713 -6.726 -0.433 0.617 C02 JQG 1 JQG C04 C2 C 0 1 N N N 13.348 -54.280 -32.789 -4.352 0.115 0.657 C04 JQG 2 JQG C05 C3 C 0 1 N N N 13.105 -53.280 -31.659 -3.223 0.364 -0.346 C05 JQG 3 JQG C07 C4 C 0 1 N N N 12.769 -55.075 -29.938 -0.850 0.912 -0.305 C07 JQG 4 JQG C08 C5 C 0 1 N N N 11.880 -55.767 -28.894 0.426 1.215 0.438 C08 JQG 5 JQG C09 C6 C 0 1 N N N 12.409 -55.480 -27.480 1.554 1.463 -0.565 C09 JQG 6 JQG C11 C7 C 0 1 N N N 10.767 -56.819 -26.114 3.928 2.011 -0.524 C11 JQG 7 JQG C12 C8 C 0 1 N N R 9.617 -56.858 -25.105 5.176 2.423 0.214 C12 JQG 8 JQG C14 C9 C 0 1 N N N 8.268 -56.711 -25.811 5.777 1.206 0.918 C14 JQG 9 JQG C15 C10 C 0 1 N N N 8.312 -55.582 -26.837 4.800 0.697 1.981 C15 JQG 10 JQG C16 C11 C 0 1 N N N 7.194 -56.420 -24.772 6.037 0.100 -0.107 C16 JQG 11 JQG C22 C12 C 0 1 N N N 7.932 -58.005 -26.541 7.095 1.602 1.586 C22 JQG 12 JQG C25 C13 C 0 1 N N S 15.550 -53.350 -35.872 -8.025 -0.618 -0.124 C25 JQG 13 JQG C26 C14 C 0 1 N N N 14.942 -53.731 -37.227 -8.584 0.749 -0.524 C26 JQG 14 JQG C27 C15 C 0 1 N N N 13.845 -52.724 -37.611 -9.825 0.557 -1.397 C27 JQG 15 JQG C28 C16 C 0 1 N N N 14.427 -55.156 -37.288 -8.962 1.533 0.734 C28 JQG 16 JQG C30 C17 C 0 1 N N N 17.849 -52.740 -35.069 -9.993 -2.018 0.200 C30 JQG 17 JQG N03 N1 N 0 1 N N N 13.914 -53.547 -33.907 -5.591 -0.179 -0.066 N03 JQG 18 JQG N06 N2 N 0 1 N N N 12.250 -53.921 -30.664 -1.984 0.658 0.377 N06 JQG 19 JQG N10 N3 N 0 1 N N N 11.311 -55.532 -26.522 2.794 1.758 0.158 N10 JQG 20 JQG N29 N4 N 0 1 N N N 16.978 -53.595 -35.867 -8.987 -1.304 0.743 N29 JQG 21 JQG O01 O1 O 0 1 N N N 15.369 -55.234 -34.457 -6.701 -0.507 1.827 O01 JQG 22 JQG O13 O2 O 0 1 N N N 9.646 -58.083 -24.431 6.124 2.954 -0.714 O13 JQG 23 JQG O17 O3 O 0 1 N N N 7.603 -55.342 -23.972 6.598 -1.038 0.551 O17 JQG 24 JQG O19 O4 O 0 1 N N N 7.032 -53.615 -22.167 5.772 -3.148 -0.561 O19 JQG 25 JQG O21 O5 O 0 1 N N N 5.358 -55.347 -22.649 7.724 -2.050 -1.469 O21 JQG 26 JQG O23 O6 O 0 1 N N N 11.215 -57.821 -26.550 3.945 1.908 -1.732 O23 JQG 27 JQG O24 O7 O 0 1 N N N 13.868 -55.469 -30.140 -0.855 0.896 -1.518 O24 JQG 28 JQG O31 O8 O 0 1 N N N 17.387 -51.847 -34.439 -10.102 -2.093 -1.006 O31 JQG 29 JQG P18 P1 P 0 1 N N N 6.832 -55.059 -22.550 6.998 -2.390 -0.225 P18 JQG 30 JQG H041 H1 H 0 0 N N N 12.398 -54.746 -33.088 -4.093 -0.731 1.293 H041 JQG 31 JQG H042 H2 H 0 0 N N N 14.050 -55.059 -32.457 -4.493 1.003 1.273 H042 JQG 32 JQG H052 H3 H 0 0 N N N 14.063 -52.996 -31.200 -3.083 -0.525 -0.962 H052 JQG 33 JQG H051 H4 H 0 0 N N N 12.608 -52.382 -32.056 -3.483 1.210 -0.982 H051 JQG 34 JQG H081 H5 H 0 0 N N N 10.851 -55.387 -28.982 0.285 2.103 1.054 H081 JQG 35 JQG H082 H6 H 0 0 N N N 11.887 -56.852 -29.072 0.685 0.368 1.075 H082 JQG 36 JQG H092 H7 H 0 0 N N N 13.163 -56.234 -27.212 1.695 0.575 -1.181 H092 JQG 37 JQG H091 H8 H 0 0 N N N 12.866 -54.480 -27.457 1.295 2.309 -1.201 H091 JQG 38 JQG H121 H9 H 0 0 N N N 9.739 -56.024 -24.398 4.926 3.184 0.953 H121 JQG 39 JQG H153 H10 H 0 0 N N N 8.554 -54.635 -26.331 3.894 0.334 1.497 H153 JQG 40 JQG H152 H11 H 0 0 N N N 9.082 -55.802 -27.591 5.263 -0.116 2.540 H152 JQG 41 JQG H151 H12 H 0 0 N N N 7.332 -55.495 -27.329 4.549 1.510 2.662 H151 JQG 42 JQG H162 H13 H 0 0 N N N 6.252 -56.165 -25.279 5.097 -0.183 -0.582 H162 JQG 43 JQG H161 H14 H 0 0 N N N 7.042 -57.309 -24.142 6.732 0.462 -0.864 H161 JQG 44 JQG H223 H15 H 0 0 N N N 7.895 -58.835 -25.820 6.902 2.343 2.361 H223 JQG 45 JQG H222 H16 H 0 0 N N N 6.954 -57.904 -27.034 7.556 0.721 2.032 H222 JQG 46 JQG H221 H17 H 0 0 N N N 8.704 -58.211 -27.297 7.768 2.025 0.839 H221 JQG 47 JQG H251 H18 H 0 0 N N N 15.358 -52.282 -35.691 -7.852 -1.216 -1.019 H251 JQG 48 JQG H261 H19 H 0 0 N N N 15.741 -53.639 -37.977 -7.828 1.301 -1.082 H261 JQG 49 JQG H273 H20 H 0 0 N N N 14.249 -51.702 -37.557 -10.628 0.126 -0.799 H273 JQG 50 JQG H272 H21 H 0 0 N N N 13.502 -52.929 -38.636 -10.144 1.521 -1.793 H272 JQG 51 JQG H271 H22 H 0 0 N N N 12.999 -52.821 -36.915 -9.588 -0.114 -2.223 H271 JQG 52 JQG H283 H23 H 0 0 N N N 15.233 -55.850 -37.009 -8.078 1.670 1.357 H283 JQG 53 JQG H282 H24 H 0 0 N N N 13.585 -55.272 -36.589 -9.360 2.507 0.449 H282 JQG 54 JQG H281 H25 H 0 0 N N N 14.088 -55.380 -38.310 -9.718 0.981 1.293 H281 JQG 55 JQG H301 H26 H 0 0 N N N 18.914 -52.919 -35.051 -10.702 -2.524 0.838 H301 JQG 56 JQG H031 H27 H 0 0 N N N 13.583 -52.629 -34.123 -5.596 -0.192 -1.036 H031 JQG 57 JQG H061 H28 H 0 0 N N N 11.329 -53.576 -30.484 -1.979 0.671 1.347 H061 JQG 58 JQG H101 H29 H 0 0 N N N 10.933 -54.686 -26.146 2.798 1.770 1.128 H101 JQG 59 JQG H291 H30 H 0 0 N N N 17.363 -54.344 -36.406 -8.900 -1.245 1.707 H291 JQG 60 JQG H131 H31 H 0 0 N N N 10.259 -58.667 -24.861 6.393 2.330 -1.402 H131 JQG 61 JQG O1 O9 O 0 1 N Y N 7.561 -56.127 -21.536 7.943 -3.290 0.718 O1 JQG 62 JQG H1 H32 H 0 1 N N N 6.914 -56.734 -21.196 8.224 -4.123 0.314 H1 JQG 63 # # 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 JQG C27 C26 SING N N 1 JQG C28 C26 SING N N 2 JQG C26 C25 SING N N 3 JQG C25 N29 SING N N 4 JQG C25 C02 SING N N 5 JQG N29 C30 SING N N 6 JQG C30 O31 DOUB N N 7 JQG C02 O01 DOUB N N 8 JQG C02 N03 SING N N 9 JQG N03 C04 SING N N 10 JQG C04 C05 SING N N 11 JQG C05 N06 SING N N 12 JQG N06 C07 SING N N 13 JQG O24 C07 DOUB N N 14 JQG C07 C08 SING N N 15 JQG C08 C09 SING N N 16 JQG C09 N10 SING N N 17 JQG C15 C14 SING N N 18 JQG O23 C11 DOUB N N 19 JQG C22 C14 SING N N 20 JQG N10 C11 SING N N 21 JQG C11 C12 SING N N 22 JQG C14 C12 SING N N 23 JQG C14 C16 SING N N 24 JQG C12 O13 SING N N 25 JQG C16 O17 SING N N 26 JQG O17 P18 SING N N 27 JQG O21 P18 DOUB N N 28 JQG P18 O19 DOUB N N 29 JQG C04 H041 SING N N 30 JQG C04 H042 SING N N 31 JQG C05 H052 SING N N 32 JQG C05 H051 SING N N 33 JQG C08 H081 SING N N 34 JQG C08 H082 SING N N 35 JQG C09 H092 SING N N 36 JQG C09 H091 SING N N 37 JQG C12 H121 SING N N 38 JQG C15 H153 SING N N 39 JQG C15 H152 SING N N 40 JQG C15 H151 SING N N 41 JQG C16 H162 SING N N 42 JQG C16 H161 SING N N 43 JQG C22 H223 SING N N 44 JQG C22 H222 SING N N 45 JQG C22 H221 SING N N 46 JQG C25 H251 SING N N 47 JQG C26 H261 SING N N 48 JQG C27 H273 SING N N 49 JQG C27 H272 SING N N 50 JQG C27 H271 SING N N 51 JQG C28 H283 SING N N 52 JQG C28 H282 SING N N 53 JQG C28 H281 SING N N 54 JQG C30 H301 SING N N 55 JQG N03 H031 SING N N 56 JQG N06 H061 SING N N 57 JQG N10 H101 SING N N 58 JQG N29 H291 SING N N 59 JQG O13 H131 SING N N 60 JQG P18 O1 SING N N 61 JQG O1 H1 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 JQG InChI InChI 1.03 "InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1" JQG InChIKey InChI 1.03 SZJRFDKIBVCSLN-KBPBESRZSA-N JQG SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)=O" JQG SMILES CACTVS 3.385 "CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O" JQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(=O)O)O)NC=O" JQG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(=O)O)O)NC=O" # _pdbx_chem_comp_identifier.comp_id JQG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQG "Create component" 2018-09-13 RCSB JQG "Initial release" 2019-11-20 RCSB ##