data_R7G # _chem_comp.id R7G _chem_comp.name ;1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N8 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms YU253434 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 688.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R7G _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 6VOT _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 R7G O9 O1 O 0 1 N N N -3.613 40.049 17.053 -6.449 2.002 1.025 O9 R7G 1 R7G C20 C1 C 0 1 N N N -3.398 40.642 18.114 -7.133 1.255 0.354 C20 R7G 2 R7G C22 C2 C 0 1 Y N N -4.346 41.140 18.921 -8.601 1.120 0.441 C22 R7G 3 R7G C27 C3 C 0 1 Y N N -5.692 41.156 18.824 -9.581 1.718 1.216 C27 R7G 4 R7G C26 C4 C 0 1 Y N N -6.460 41.761 19.824 -10.912 1.355 1.046 C26 R7G 5 R7G O12 O2 O 0 1 N N N -7.821 41.806 19.809 -11.875 1.940 1.804 O12 R7G 6 R7G C25 C5 C 0 1 Y N N -5.813 42.342 20.910 -11.263 0.394 0.100 C25 R7G 7 R7G O11 O3 O 0 1 N N N -6.611 42.918 21.863 -12.566 0.047 -0.059 O11 R7G 8 R7G C24 C6 C 0 1 Y N N -4.408 42.299 20.962 -10.285 -0.210 -0.681 C24 R7G 9 R7G C23 C7 C 0 1 Y N N -3.707 41.703 19.969 -8.956 0.146 -0.517 C23 R7G 10 R7G C21 C8 C 0 1 N N N -2.388 41.523 19.753 -7.692 -0.275 -1.152 C21 R7G 11 R7G O10 O4 O 0 1 N N N -1.494 41.909 20.510 -7.583 -1.105 -2.032 O10 R7G 12 R7G N8 N1 N 0 1 N N N -2.183 40.871 18.604 -6.681 0.417 -0.596 N8 R7G 13 R7G C19 C9 C 0 1 N N N -0.955 40.401 17.941 -5.273 0.274 -0.973 C19 R7G 14 R7G C18 C10 C 0 1 N N N -0.912 38.888 18.256 -4.623 -0.813 -0.114 C18 R7G 15 R7G N7 N2 N 0 1 N N N 0.246 38.234 17.588 -3.214 -0.956 -0.491 N7 R7G 16 R7G C17 C11 C 0 1 N N N 1.483 38.524 17.995 -2.437 -1.860 0.137 C17 R7G 17 R7G O8 O5 O 0 1 N N N 1.745 39.558 18.601 -2.905 -2.558 1.017 O8 R7G 18 R7G C3 C12 C 0 1 N N N 2.499 37.695 17.841 -1.028 -2.003 -0.240 C3 R7G 19 R7G C2 C13 C 0 1 N N N 3.684 38.171 18.350 -0.318 -1.307 -1.382 C2 R7G 20 R7G C1 C14 C 0 1 N N N 2.759 36.599 17.111 -0.100 -2.780 0.367 C1 R7G 21 R7G C5 C15 C 0 1 N N N 1.872 35.657 16.759 -0.367 -3.640 1.544 C5 R7G 22 R7G O2 O6 O 0 1 N N N 1.403 35.592 15.604 -1.500 -3.763 1.962 O2 R7G 23 R7G O1 O7 O 0 1 N N N 1.558 34.784 17.593 0.648 -4.285 2.151 O1 R7G 24 R7G N1 N3 N 0 1 N N N 3.946 36.171 17.476 1.118 -2.670 -0.251 N1 R7G 25 R7G N2 N4 N 0 1 N N N 4.639 37.316 17.672 1.068 -1.807 -1.307 N2 R7G 26 R7G C4 C16 C 0 1 N N N 5.777 37.073 18.556 2.017 -0.701 -1.127 C4 R7G 27 R7G C6 C17 C 0 1 N N S 6.868 36.323 17.767 3.446 -1.250 -1.120 C6 R7G 28 R7G C7 C18 C 0 1 N N N 6.418 34.919 17.291 3.770 -1.822 -2.476 C7 R7G 29 R7G O3 O8 O 0 1 N N N 5.855 34.716 16.205 4.690 -1.372 -3.117 O3 R7G 30 R7G N3 N5 N 0 1 N N N 7.412 37.028 16.557 4.383 -0.168 -0.810 N3 R7G 31 R7G C8 C19 C 0 1 N N N 8.557 37.717 16.667 5.612 -0.456 -0.337 C8 R7G 32 R7G O4 O9 O 0 1 N N N 9.147 37.860 17.739 5.979 -1.612 -0.265 O4 R7G 33 R7G C9 C20 C 0 1 N N N 9.171 38.259 15.356 6.515 0.637 0.093 C9 R7G 34 R7G N4 N6 N 0 1 N N N 8.364 39.093 14.674 6.075 1.862 0.151 N4 R7G 35 R7G O5 O10 O 0 1 N N N 7.728 40.346 15.592 4.695 2.127 -0.025 O5 R7G 36 R7G C10 C21 C 0 1 N N N 6.823 41.299 14.942 4.369 3.518 -0.049 C10 R7G 37 R7G C11 C22 C 0 1 N N N 5.887 40.542 13.988 4.896 4.187 1.222 C11 R7G 38 R7G C12 C23 C 0 1 N N N 5.998 42.024 16.040 5.011 4.171 -1.274 C12 R7G 39 R7G C13 C24 C 0 1 N N N 7.597 42.396 14.136 2.872 3.681 -0.119 C13 R7G 40 R7G O7 O11 O 0 1 N N N 6.906 43.233 13.499 2.158 2.707 -0.146 O7 R7G 41 R7G O6 O12 O 0 1 N N N 8.852 42.390 14.185 2.332 4.910 -0.152 O6 R7G 42 R7G C14 C25 C 0 1 Y N N 10.009 37.411 14.690 7.917 0.337 0.458 C14 R7G 43 R7G N5 N7 N 0 1 Y N N 10.627 37.728 13.536 8.420 -0.897 0.411 N5 R7G 44 R7G C15 C26 C 0 1 Y N N 11.409 36.741 13.050 9.663 -1.036 0.748 C15 R7G 45 R7G N6 N8 N 0 1 N N N 12.111 36.808 11.940 10.358 -2.234 0.762 N6 R7G 46 R7G S1 S1 S 0 1 Y N N 11.410 35.409 14.020 10.334 0.531 1.186 S1 R7G 47 R7G C16 C27 C 0 1 Y N N 10.311 36.156 15.117 8.780 1.293 0.856 C16 R7G 48 R7G H1 H1 H 0 1 N N N -6.177 40.701 17.973 -9.313 2.463 1.951 H1 R7G 49 R7G H2 H2 H 0 1 N N N -8.132 42.263 20.582 -12.248 2.743 1.415 H2 R7G 50 R7G H3 H3 H 0 1 N N N -6.069 43.281 22.553 -13.038 0.579 -0.714 H3 R7G 51 R7G H4 H4 H 0 1 N N N -3.887 42.743 21.797 -10.560 -0.955 -1.413 H4 R7G 52 R7G H5 H5 H 0 1 N N N -0.070 40.911 18.351 -5.205 -0.005 -2.024 H5 R7G 53 R7G H6 H6 H 0 1 N N N -1.007 40.573 16.856 -4.756 1.220 -0.814 H6 R7G 54 R7G H7 H7 H 0 1 N N N -1.842 38.421 17.901 -4.691 -0.534 0.938 H7 R7G 55 R7G H8 H8 H 0 1 N N N -0.824 38.750 19.344 -5.139 -1.759 -0.273 H8 R7G 56 R7G H9 H9 H 0 1 N N N 0.099 37.584 16.842 -2.841 -0.400 -1.192 H9 R7G 57 R7G H11 H11 H 0 1 N N N 3.734 38.046 19.442 -0.771 -1.581 -2.335 H11 R7G 58 R7G H12 H12 H 0 1 N N N 3.837 39.230 18.095 -0.344 -0.226 -1.244 H12 R7G 59 R7G H14 H14 H 0 1 N N N 0.967 34.159 17.190 0.416 -4.892 2.868 H14 R7G 60 R7G H15 H15 H 0 1 N N N 3.891 35.636 18.319 1.916 -3.144 0.029 H15 R7G 61 R7G H16 H16 H 0 1 N N N 6.176 38.032 18.917 1.905 0.010 -1.946 H16 R7G 62 R7G H17 H17 H 0 1 N N N 5.456 36.463 19.413 1.816 -0.199 -0.181 H17 R7G 63 R7G H18 H18 H 0 1 N N N 7.709 36.167 18.459 3.531 -2.032 -0.366 H18 R7G 64 R7G H19 H19 H 0 1 N N N 6.604 34.074 17.938 3.180 -2.634 -2.875 H19 R7G 65 R7G H20 H20 H 0 1 N N N 6.928 36.984 15.683 4.120 0.756 -0.944 H20 R7G 66 R7G H21 H21 H 0 1 N N N 5.339 39.769 14.547 5.964 3.994 1.318 H21 R7G 67 R7G H22 H22 H 0 1 N N N 5.171 41.247 13.541 4.725 5.262 1.164 H22 R7G 68 R7G H23 H23 H 0 1 N N N 6.480 40.068 13.192 4.374 3.782 2.089 H23 R7G 69 R7G H24 H24 H 0 1 N N N 6.679 42.562 16.716 4.636 3.694 -2.179 H24 R7G 70 R7G H25 H25 H 0 1 N N N 5.309 42.740 15.568 4.763 5.232 -1.292 H25 R7G 71 R7G H26 H26 H 0 1 N N N 5.421 41.284 16.614 6.094 4.052 -1.223 H26 R7G 72 R7G H27 H27 H 0 1 N N N 9.193 43.111 13.669 1.368 4.965 -0.197 H27 R7G 73 R7G H28 H28 H 0 1 N N N 11.976 37.702 11.513 9.912 -3.056 0.504 H28 R7G 74 R7G H29 H29 H 0 1 N N N 13.080 36.683 12.151 11.290 -2.251 1.028 H29 R7G 75 R7G H30 H30 H 0 1 N N N 9.920 35.695 16.012 8.558 2.346 0.951 H30 R7G 76 # # 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 R7G N6 C15 SING N N 1 R7G C15 N5 DOUB Y N 2 R7G C15 S1 SING Y N 3 R7G O7 C13 DOUB N N 4 R7G N5 C14 SING Y N 5 R7G C11 C10 SING N N 6 R7G S1 C16 SING Y N 7 R7G C13 O6 SING N N 8 R7G C13 C10 SING N N 9 R7G N4 C9 DOUB N Z 10 R7G N4 O5 SING N N 11 R7G C14 C16 DOUB Y N 12 R7G C14 C9 SING N N 13 R7G C10 O5 SING N N 14 R7G C10 C12 SING N N 15 R7G C9 C8 SING N N 16 R7G O2 C5 DOUB N N 17 R7G O3 C7 DOUB N N 18 R7G N3 C8 SING N N 19 R7G N3 C6 SING N N 20 R7G C8 O4 DOUB N N 21 R7G C5 C1 SING N N 22 R7G C5 O1 SING N N 23 R7G O9 C20 DOUB N N 24 R7G C1 N1 SING N N 25 R7G C1 C3 DOUB N N 26 R7G C7 C6 SING N N 27 R7G N1 N2 SING N N 28 R7G N7 C17 SING N N 29 R7G N7 C18 SING N N 30 R7G N2 C2 SING N N 31 R7G N2 C4 SING N N 32 R7G C6 C4 SING N N 33 R7G C3 C17 SING N N 34 R7G C3 C2 SING N N 35 R7G C19 C18 SING N N 36 R7G C19 N8 SING N N 37 R7G C17 O8 DOUB N N 38 R7G C20 N8 SING N N 39 R7G C20 C22 SING N N 40 R7G N8 C21 SING N N 41 R7G C27 C22 DOUB Y N 42 R7G C27 C26 SING Y N 43 R7G C22 C23 SING Y N 44 R7G C21 C23 SING N N 45 R7G C21 O10 DOUB N N 46 R7G O12 C26 SING N N 47 R7G C26 C25 DOUB Y N 48 R7G C23 C24 DOUB Y N 49 R7G C25 C24 SING Y N 50 R7G C25 O11 SING N N 51 R7G C27 H1 SING N N 52 R7G O12 H2 SING N N 53 R7G O11 H3 SING N N 54 R7G C24 H4 SING N N 55 R7G C19 H5 SING N N 56 R7G C19 H6 SING N N 57 R7G C18 H7 SING N N 58 R7G C18 H8 SING N N 59 R7G N7 H9 SING N N 60 R7G C2 H11 SING N N 61 R7G C2 H12 SING N N 62 R7G O1 H14 SING N N 63 R7G N1 H15 SING N N 64 R7G C4 H16 SING N N 65 R7G C4 H17 SING N N 66 R7G C6 H18 SING N N 67 R7G C7 H19 SING N N 68 R7G N3 H20 SING N N 69 R7G C11 H21 SING N N 70 R7G C11 H22 SING N N 71 R7G C11 H23 SING N N 72 R7G C12 H24 SING N N 73 R7G C12 H25 SING N N 74 R7G C12 H26 SING N N 75 R7G O6 H27 SING N N 76 R7G N6 H28 SING N N 77 R7G N6 H29 SING N N 78 R7G C16 H30 SING N N 79 # # 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 R7G SMILES ACDLabs 12.01 "O=C1N(C(c2c1cc(c(c2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O)NC(=O)\C(=N/OC(C)(C)C(O)=O)c4csc(n4)N" R7G InChI InChI 1.03 "InChI=1S/C27H28N8O12S/c1-27(2,25(45)46)47-33-19(15-10-48-26(28)31-15)21(40)30-11(9-36)7-34-8-14(18(32-34)24(43)44)20(39)29-3-4-35-22(41)12-5-16(37)17(38)6-13(12)23(35)42/h5-6,9-11,32,37-38H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,39)(H,30,40)(H,43,44)(H,45,46)/b33-19-/t11-/m0/s1" R7G InChIKey InChI 1.03 AUDGPVZSFLGMAE-ZJIUGIBFSA-N R7G SMILES_CANONICAL CACTVS 3.385 "CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4csc(N)n4)C(O)=O" R7G SMILES CACTVS 3.385 "CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4csc(N)n4)C(O)=O" R7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O" R7G SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=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 R7G "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid" R7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{S})-2-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-oxidanylidene-propyl]-4-[2-[5,6-bis(oxidanyl)-1,3-bis(oxidanylidene)isoindol-2-yl]ethylcarbamoyl]-1,3-dihydropyrazole-5-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R7G "Create component" 2020-02-05 RCSB R7G "Initial release" 2020-05-13 RCSB R7G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R7G _pdbx_chem_comp_synonyms.name YU253434 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##