data_AG7 # _chem_comp.id AG7 _chem_comp.name "4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H41 F N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "RUPINTRIVIR, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 600.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG7 _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 1CQQ _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 AG7 C01 C01 C 0 1 N N N 5.449 -7.252 27.623 -1.977 1.931 0.201 C01 AG7 1 AG7 C02 C02 C 0 1 N N N 4.584 -6.612 28.720 -1.106 1.012 -0.615 C02 AG7 2 AG7 O03 O03 O 0 1 N N N 6.671 -7.218 27.705 -1.531 2.470 1.186 O03 AG7 3 AG7 C04 C04 C 0 1 N N R 5.449 -6.074 29.867 0.283 0.927 0.021 C04 AG7 4 AG7 C05 C05 C 0 1 N N N 4.530 -5.245 30.762 0.175 0.266 1.397 C05 AG7 5 AG7 C06 C06 C 0 1 Y N N 4.311 -3.968 30.102 1.511 0.327 2.090 C06 AG7 6 AG7 C07 C07 C 0 1 Y N N 5.396 -3.118 29.843 1.879 1.465 2.784 C07 AG7 7 AG7 C08 C08 C 0 1 Y N N 5.190 -1.898 29.203 3.104 1.521 3.420 C08 AG7 8 AG7 C09 C09 C 0 1 Y N N 3.908 -1.529 28.807 3.964 0.438 3.362 C09 AG7 9 AG7 C10 C10 C 0 1 Y N N 2.839 -2.361 29.050 3.595 -0.701 2.667 C10 AG7 10 AG7 C11 C11 C 0 1 Y N N 3.046 -3.593 29.693 2.367 -0.758 2.036 C11 AG7 11 AG7 N12 N12 N 0 1 N N N 7.401 -7.112 30.965 2.527 0.224 -0.745 N12 AG7 12 AG7 C13 C13 C 0 1 N N R 8.049 -8.179 31.748 3.408 -0.481 -1.680 C13 AG7 13 AG7 C14 C14 C 0 1 N N N 9.130 -8.925 30.971 4.732 0.276 -1.804 C14 AG7 14 AG7 C15 C15 C 0 1 N N S 8.553 -9.766 29.821 4.488 1.620 -2.493 C15 AG7 15 AG7 C16 C16 C 0 1 N N N 9.598 -10.558 29.090 3.663 2.527 -1.608 C16 AG7 16 AG7 N17 N17 N 0 1 N N N 9.100 -11.614 28.529 4.453 3.445 -1.023 N17 AG7 17 AG7 O18 O18 O 0 1 N N N 10.793 -10.308 29.075 2.464 2.441 -1.449 O18 AG7 18 AG7 C19 C19 C 0 1 N N N 8.603 -7.623 33.105 3.675 -1.895 -1.160 C19 AG7 19 AG7 C20 C20 C 0 1 N N N 7.452 -7.217 34.069 2.376 -2.702 -1.185 C20 AG7 20 AG7 C21 C21 C 0 1 N N N 7.728 -7.687 35.522 2.633 -4.086 -0.646 C21 AG7 21 AG7 O22 O22 O 0 1 N N N 6.805 -7.329 36.388 1.630 -4.975 -0.574 O22 AG7 22 AG7 O23 O23 O 0 1 N N N 8.701 -8.357 35.821 3.743 -4.395 -0.280 O23 AG7 23 AG7 C47 C47 C 0 1 N N N 6.119 -7.194 30.649 1.190 0.107 -0.860 C47 AG7 24 AG7 O48 O48 O 0 1 N N N 5.499 -8.209 30.955 0.716 -0.658 -1.673 O48 AG7 25 AG7 C50 C50 C 0 1 N N N 6.872 -7.797 37.761 1.951 -6.289 -0.045 C50 AG7 26 AG7 C53 C53 C 0 1 N N N 5.462 -7.712 38.373 0.692 -7.158 -0.039 C53 AG7 27 AG7 C57 C57 C 0 1 N N S 4.728 -7.897 26.406 -3.404 2.183 -0.214 C57 AG7 28 AG7 N58 N58 N 0 1 N N N 5.664 -7.963 25.293 -4.227 1.024 0.140 N58 AG7 29 AG7 C59 C59 C 0 1 N N N 5.539 -7.195 24.238 -5.365 0.774 -0.538 C59 AG7 30 AG7 O60 O60 O 0 1 N N N 4.604 -6.414 24.222 -5.708 1.510 -1.442 O60 AG7 31 AG7 C78 C78 C 0 1 N N N 4.309 -9.372 26.606 -3.933 3.424 0.508 C78 AG7 32 AG7 C81 C81 C 0 1 N N N 3.069 -9.635 25.736 -3.134 4.651 0.065 C81 AG7 33 AG7 F1 F1 F 0 1 N N N 3.709 -0.352 28.231 5.163 0.492 3.983 F1 AG7 34 AG7 C82 C82 C 0 1 N N N 4.065 -9.871 28.036 -5.410 3.625 0.160 C82 AG7 35 AG7 C83 C83 C 0 1 N N N 7.753 -11.910 29.032 5.856 3.270 -1.418 C83 AG7 36 AG7 C84 C84 C 0 1 N N N 7.574 -10.892 30.188 5.821 2.381 -2.681 C84 AG7 37 AG7 C1 C1 C 0 1 Y N N 6.512 -7.288 23.249 -6.199 -0.400 -0.179 C1 AG7 38 AG7 C2 C2 C 0 1 Y N N 6.558 -6.365 22.213 -7.419 -0.800 -0.792 C2 AG7 39 AG7 C3 C3 C 0 1 Y N N 7.719 -6.730 21.526 -7.775 -1.914 -0.110 C3 AG7 40 AG7 O4 O4 O 0 1 Y N N 8.304 -7.776 22.114 -6.825 -2.119 0.813 O4 AG7 41 AG7 N5 N5 N 0 1 Y N N 7.529 -8.154 23.187 -5.957 -1.279 0.761 N5 AG7 42 AG7 C4 C4 C 0 1 N N N 8.294 -6.107 20.259 -9.001 -2.758 -0.343 C4 AG7 43 AG7 H2 H2 H 0 1 N N N 4.014 -5.779 28.283 -1.554 0.018 -0.644 H2 AG7 44 AG7 H3 H3 H 0 1 N N N 3.896 -7.372 29.119 -1.018 1.401 -1.630 H3 AG7 45 AG7 H27 H27 H 0 1 N N N 6.269 -5.459 29.469 0.694 1.931 0.131 H27 AG7 46 AG7 H28 H28 H 0 1 N N N 3.572 -5.766 30.906 -0.569 0.793 1.995 H28 AG7 47 AG7 H29 H29 H 0 1 N N N 5.000 -5.088 31.744 -0.126 -0.775 1.277 H29 AG7 48 AG7 H30 H30 H 0 1 N N N 6.393 -3.410 30.140 1.208 2.310 2.828 H30 AG7 49 AG7 H31 H31 H 0 1 N N N 6.025 -1.239 29.014 3.391 2.410 3.962 H31 AG7 50 AG7 H33 H33 H 0 1 N N N 1.845 -2.068 28.748 4.265 -1.547 2.621 H33 AG7 51 AG7 H34 H34 H 0 1 N N N 2.209 -4.252 29.869 2.077 -1.648 1.497 H34 AG7 52 AG7 H49 H49 H 0 1 N N N 7.935 -6.319 30.670 2.907 0.776 -0.043 H49 AG7 53 AG7 H91 H91 H 0 1 N N N 7.267 -8.921 31.968 2.929 -0.538 -2.657 H91 AG7 54 AG7 H35 H35 H 0 1 N N N 9.827 -8.187 30.547 5.146 0.447 -0.810 H35 AG7 55 AG7 H36 H36 H 0 1 N N N 9.657 -9.597 31.664 5.433 -0.314 -2.394 H36 AG7 56 AG7 H94 H94 H 0 1 N N N 8.062 -8.960 29.256 3.993 1.470 -3.453 H94 AG7 57 AG7 H39 H39 H 0 1 N N N 9.574 -12.160 27.839 4.136 4.133 -0.418 H39 AG7 58 AG7 H191 H191 H 0 0 N N N 9.209 -8.404 33.587 4.417 -2.381 -1.794 H191 AG7 59 AG7 H192 H192 H 0 0 N N N 9.221 -6.737 32.899 4.050 -1.842 -0.138 H192 AG7 60 AG7 H41 H41 H 0 1 N N N 7.357 -6.121 34.064 1.628 -2.205 -0.567 H41 AG7 61 AG7 H42 H42 H 0 1 N N N 6.518 -7.681 33.719 2.012 -2.773 -2.210 H42 AG7 62 AG7 H51 H51 H 0 1 N N N 7.226 -8.838 37.783 2.713 -6.756 -0.669 H51 AG7 63 AG7 H52 H52 H 0 1 N N N 7.567 -7.168 38.336 2.328 -6.188 0.973 H52 AG7 64 AG7 H53 H53 H 0 1 N N N 5.492 -8.063 39.415 -0.069 -6.690 0.586 H53 AG7 65 AG7 H54 H54 H 0 1 N N N 5.114 -6.669 38.348 0.315 -7.258 -1.056 H54 AG7 66 AG7 H56 H56 H 0 1 N N N 4.772 -8.343 37.794 0.933 -8.144 0.359 H56 AG7 67 AG7 H77 H77 H 0 1 N N N 3.836 -7.273 26.248 -3.446 2.344 -1.291 H77 AG7 68 AG7 H61 H61 H 0 1 N N N 6.423 -8.612 25.334 -3.954 0.437 0.862 H61 AG7 69 AG7 H79 H79 H 0 1 N N N 5.192 -9.954 26.305 -3.829 3.291 1.585 H79 AG7 70 AG7 H82 H82 H 0 1 N N N 2.749 -10.680 25.860 -3.298 4.828 -0.998 H82 AG7 71 AG7 H84 H84 H 0 1 N N N 2.255 -8.963 26.046 -3.461 5.522 0.633 H84 AG7 72 AG7 H85 H85 H 0 1 N N N 3.316 -9.450 24.680 -2.073 4.478 0.246 H85 AG7 73 AG7 H86 H86 H 0 1 N N N 3.776 -10.932 28.010 -5.979 2.751 0.475 H86 AG7 74 AG7 H87 H87 H 0 1 N N N 4.986 -9.756 28.626 -5.787 4.509 0.674 H87 AG7 75 AG7 H88 H88 H 0 1 N N N 3.258 -9.283 28.497 -5.515 3.758 -0.916 H88 AG7 76 AG7 H89 H89 H 0 1 N N N 6.990 -11.774 28.251 6.305 4.236 -1.649 H89 AG7 77 AG7 H90 H90 H 0 1 N N N 7.673 -12.947 29.390 6.412 2.774 -0.623 H90 AG7 78 AG7 H92 H92 H 0 1 N N N 7.818 -11.339 31.163 6.665 1.692 -2.696 H92 AG7 79 AG7 H93 H93 H 0 1 N N N 6.539 -10.525 30.248 5.799 2.989 -3.585 H93 AG7 80 AG7 H8 H8 H 0 1 N N N 5.868 -5.564 21.993 -7.940 -0.326 -1.610 H8 AG7 81 AG7 H5 H5 H 0 1 N N N 9.204 -6.650 19.963 -8.771 -3.539 -1.069 H5 AG7 82 AG7 H6 H6 H 0 1 N N N 7.551 -6.169 19.450 -9.312 -3.215 0.596 H6 AG7 83 AG7 H7 H7 H 0 1 N N N 8.542 -5.052 20.449 -9.806 -2.132 -0.727 H7 AG7 84 # # 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 AG7 C01 C02 SING N N 1 AG7 C01 O03 DOUB N N 2 AG7 C01 C57 SING N N 3 AG7 C02 C04 SING N N 4 AG7 C02 H2 SING N N 5 AG7 C02 H3 SING N N 6 AG7 C04 C05 SING N N 7 AG7 C04 C47 SING N N 8 AG7 C04 H27 SING N N 9 AG7 C05 C06 SING N N 10 AG7 C05 H28 SING N N 11 AG7 C05 H29 SING N N 12 AG7 C06 C07 DOUB Y N 13 AG7 C06 C11 SING Y N 14 AG7 C07 C08 SING Y N 15 AG7 C07 H30 SING N N 16 AG7 C08 C09 DOUB Y N 17 AG7 C08 H31 SING N N 18 AG7 C09 C10 SING Y N 19 AG7 C09 F1 SING N N 20 AG7 C10 C11 DOUB Y N 21 AG7 C10 H33 SING N N 22 AG7 C11 H34 SING N N 23 AG7 N12 C13 SING N N 24 AG7 N12 C47 SING N N 25 AG7 N12 H49 SING N N 26 AG7 C13 C14 SING N N 27 AG7 C13 C19 SING N N 28 AG7 C13 H91 SING N N 29 AG7 C14 C15 SING N N 30 AG7 C14 H35 SING N N 31 AG7 C14 H36 SING N N 32 AG7 C15 C16 SING N N 33 AG7 C15 C84 SING N N 34 AG7 C15 H94 SING N N 35 AG7 C16 N17 SING N N 36 AG7 C16 O18 DOUB N N 37 AG7 N17 C83 SING N N 38 AG7 N17 H39 SING N N 39 AG7 C19 C20 SING N N 40 AG7 C19 H191 SING N N 41 AG7 C19 H192 SING N N 42 AG7 C20 C21 SING N N 43 AG7 C20 H41 SING N N 44 AG7 C20 H42 SING N N 45 AG7 C21 O22 SING N N 46 AG7 C21 O23 DOUB N N 47 AG7 O22 C50 SING N N 48 AG7 C47 O48 DOUB N N 49 AG7 C50 C53 SING N N 50 AG7 C50 H51 SING N N 51 AG7 C50 H52 SING N N 52 AG7 C53 H53 SING N N 53 AG7 C53 H54 SING N N 54 AG7 C53 H56 SING N N 55 AG7 C57 N58 SING N N 56 AG7 C57 C78 SING N N 57 AG7 C57 H77 SING N N 58 AG7 N58 C59 SING N N 59 AG7 N58 H61 SING N N 60 AG7 C59 O60 DOUB N N 61 AG7 C59 C1 SING N N 62 AG7 C78 C81 SING N N 63 AG7 C78 C82 SING N N 64 AG7 C78 H79 SING N N 65 AG7 C81 H82 SING N N 66 AG7 C81 H84 SING N N 67 AG7 C81 H85 SING N N 68 AG7 C82 H86 SING N N 69 AG7 C82 H87 SING N N 70 AG7 C82 H88 SING N N 71 AG7 C83 C84 SING N N 72 AG7 C83 H89 SING N N 73 AG7 C83 H90 SING N N 74 AG7 C84 H92 SING N N 75 AG7 C84 H93 SING N N 76 AG7 C1 C2 SING Y N 77 AG7 C1 N5 DOUB Y N 78 AG7 C2 C3 DOUB Y N 79 AG7 C2 H8 SING N N 80 AG7 C3 O4 SING Y N 81 AG7 C3 C4 SING N N 82 AG7 O4 N5 SING Y N 83 AG7 C4 H5 SING N N 84 AG7 C4 H6 SING N N 85 AG7 C4 H7 SING N N 86 # # 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 AG7 SMILES ACDLabs 12.01 "O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C" AG7 InChI InChI 1.03 "InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1" AG7 InChIKey InChI 1.03 LMIUALQNZXJHOG-IFILWLFVSA-N AG7 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3" AG7 SMILES CACTVS 3.370 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3" AG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C" AG7 SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C" # # 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 AG7 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" AG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "ethyl (4R)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-4-oxidanylidene-heptanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG7 "Create component" 1999-08-20 RCSB AG7 "Modify descriptor" 2011-06-04 RCSB AG7 "Modify synonyms" 2011-07-29 RCSB AG7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AG7 _pdbx_chem_comp_synonyms.name "RUPINTRIVIR, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##