data_7AF # _chem_comp.id 7AF _chem_comp.name "~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H36 N3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-22 _chem_comp.pdbx_modified_date 2019-09-04 _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 441.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AF _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 5JT9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 7AF C1 C1 C 0 1 Y N N 15.062 40.689 -12.662 -7.077 -1.128 -1.726 C1 7AF 1 7AF C2 C2 C 0 1 Y N N 16.307 40.301 -13.187 -8.289 -0.922 -2.357 C2 7AF 2 7AF C3 C3 C 0 1 Y N N 17.470 40.428 -12.414 -9.418 -0.639 -1.611 C3 7AF 3 7AF C7 C4 C 0 1 N N N 13.591 41.619 -10.824 -5.673 -1.284 0.341 C7 7AF 4 7AF C9 C5 C 0 1 N N N 12.671 40.939 -8.751 -3.762 -0.054 1.070 C9 7AF 5 7AF C12 C6 C 0 1 N N N 11.975 40.098 -6.605 -1.743 1.047 1.874 C12 7AF 6 7AF C19 C7 C 0 1 N N N 9.273 37.891 -1.160 3.740 2.335 -0.910 C19 7AF 7 7AF C20 C8 C 0 1 N N N 9.118 36.370 -1.295 3.145 1.940 -2.263 C20 7AF 8 7AF C21 C9 C 0 1 N N N 9.547 38.297 0.302 4.338 3.740 -1.008 C21 7AF 9 7AF C22 C10 C 0 1 N N N 8.931 39.321 -3.859 3.290 0.031 0.851 C22 7AF 10 7AF O15 O1 O 0 1 N N N 10.166 38.056 -6.499 -0.633 -0.320 -0.178 O15 7AF 11 7AF P13 P1 P 0 1 N N N 11.506 38.468 -5.936 -0.438 0.919 0.607 P13 7AF 12 7AF C6 C11 C 0 1 Y N N 14.965 41.206 -11.373 -6.994 -1.052 -0.348 C6 7AF 13 7AF C4 C12 C 0 1 Y N N 17.377 40.974 -11.122 -9.335 -0.563 -0.233 C4 7AF 14 7AF C5 C13 C 0 1 Y N N 16.138 41.343 -10.605 -8.121 -0.764 0.398 C5 7AF 15 7AF N16 N1 N 0 1 N N N 11.301 38.789 -4.184 1.069 0.878 1.355 N16 7AF 16 7AF C17 C14 C 0 1 N N S 10.068 38.375 -3.568 2.150 0.887 0.361 C17 7AF 17 7AF C18 C15 C 0 1 N N N 10.406 38.421 -2.070 2.642 2.321 0.155 C18 7AF 18 7AF O23 O2 O 0 1 N N N 7.776 38.898 -3.896 3.314 -0.344 2.004 O23 7AF 19 7AF N24 N2 N 0 1 N N N 9.251 40.611 -4.049 4.281 -0.318 0.008 N24 7AF 20 7AF O14 O3 O 0 1 N N N 12.595 37.470 -6.184 -0.516 2.194 -0.373 O14 7AF 21 7AF N11 N3 N 0 1 N N N 12.684 39.942 -7.856 -3.054 1.082 1.223 N11 7AF 22 7AF O10 O4 O 0 1 N N N 11.952 41.927 -8.712 -3.312 -1.109 1.472 O10 7AF 23 7AF O8 O5 O 0 1 N N N 13.390 40.589 -9.817 -4.968 -0.022 0.472 O8 7AF 24 7AF C25 C16 C 0 1 N N N 8.231 41.612 -4.326 5.423 -1.094 0.500 C25 7AF 25 7AF C26 C17 C 0 1 N N S 7.604 42.208 -3.044 6.397 -1.354 -0.650 C26 7AF 26 7AF C27 C18 C 0 1 N N N 8.696 42.878 -2.173 6.986 -0.026 -1.130 C27 7AF 27 7AF C28 C19 C 0 1 N N N 6.542 43.279 -3.424 7.525 -2.268 -0.167 C28 7AF 28 7AF C30 C20 C 0 1 N N N 7.256 44.584 -3.839 6.935 -3.595 0.313 C30 7AF 29 7AF C29 C21 C 0 1 N N N 5.635 42.874 -4.625 8.499 -2.528 -1.317 C29 7AF 30 7AF H1 H1 H 0 1 N N N 14.172 40.585 -13.265 -6.196 -1.354 -2.308 H1 7AF 31 7AF H2 H2 H 0 1 N N N 16.368 39.904 -14.189 -8.354 -0.981 -3.434 H2 7AF 32 7AF H3 H3 H 0 1 N N N 18.425 40.110 -12.806 -10.365 -0.477 -2.105 H3 7AF 33 7AF H4 H4 H 0 1 N N N 13.617 42.624 -10.378 -5.849 -1.706 1.331 H4 7AF 34 7AF H5 H5 H 0 1 N N N 12.815 41.583 -11.603 -5.073 -1.977 -0.248 H5 7AF 35 7AF H6 H6 H 0 1 N N N 12.624 40.614 -5.882 -1.690 0.184 2.538 H6 7AF 36 7AF H7 H7 H 0 1 N N N 11.067 40.696 -6.774 -1.599 1.959 2.453 H7 7AF 37 7AF H8 H8 H 0 1 N N N 8.331 38.363 -1.476 4.522 1.626 -0.636 H8 7AF 38 7AF H9 H9 H 0 1 N N N 8.307 36.024 -0.638 3.904 2.043 -3.038 H9 7AF 39 7AF H10 H10 H 0 1 N N N 8.877 36.117 -2.338 2.806 0.905 -2.222 H10 7AF 40 7AF H11 H11 H 0 1 N N N 10.059 35.879 -1.006 2.300 2.590 -2.492 H11 7AF 41 7AF H12 H12 H 0 1 N N N 8.739 37.918 0.946 3.557 4.449 -1.282 H12 7AF 42 7AF H13 H13 H 0 1 N N N 10.507 37.869 0.628 4.763 4.022 -0.044 H13 7AF 43 7AF H14 H14 H 0 1 N N N 9.591 39.394 0.376 5.121 3.750 -1.766 H14 7AF 44 7AF H15 H15 H 0 1 N N N 18.269 41.108 -10.529 -10.216 -0.342 0.350 H15 7AF 45 7AF H16 H16 H 0 1 N N N 16.075 41.739 -9.602 -8.056 -0.704 1.474 H16 7AF 46 7AF H17 H17 H 0 1 N N N 12.045 38.323 -3.706 1.170 1.642 2.006 H17 7AF 47 7AF H18 H18 H 0 1 N N N 9.798 37.350 -3.861 1.779 0.491 -0.584 H18 7AF 48 7AF H19 H19 H 0 1 N N N 11.304 37.810 -1.898 3.040 2.707 1.093 H19 7AF 49 7AF H20 H20 H 0 1 N N N 10.614 39.465 -1.793 1.811 2.946 -0.172 H20 7AF 50 7AF H21 H21 H 0 1 N N N 10.210 40.890 -3.999 4.240 -0.056 -0.925 H21 7AF 51 7AF H22 H22 H 0 1 N N N 12.244 36.730 -6.666 -0.324 3.036 0.061 H22 7AF 52 7AF H23 H23 H 0 1 N N N 13.180 39.096 -8.052 -3.414 1.924 0.902 H23 7AF 53 7AF H24 H24 H 0 1 N N N 8.689 42.428 -4.904 5.930 -0.534 1.286 H24 7AF 54 7AF H25 H25 H 0 1 N N N 7.433 41.144 -4.921 5.071 -2.044 0.901 H25 7AF 55 7AF H26 H26 H 0 1 N N N 7.120 41.406 -2.468 5.867 -1.835 -1.473 H26 7AF 56 7AF H27 H27 H 0 1 N N N 8.236 43.297 -1.266 7.680 -0.212 -1.950 H27 7AF 57 7AF H28 H28 H 0 1 N N N 9.450 42.129 -1.889 6.183 0.624 -1.475 H28 7AF 58 7AF H29 H29 H 0 1 N N N 9.178 43.684 -2.745 7.516 0.454 -0.308 H29 7AF 59 7AF H30 H30 H 0 1 N N N 5.907 43.479 -2.549 8.054 -1.787 0.656 H30 7AF 60 7AF H31 H31 H 0 1 N N N 7.914 44.918 -3.023 7.739 -4.246 0.658 H31 7AF 61 7AF H32 H32 H 0 1 N N N 7.856 44.402 -4.743 6.241 -3.410 1.133 H32 7AF 62 7AF H33 H33 H 0 1 N N N 6.506 45.362 -4.047 6.406 -4.076 -0.509 H33 7AF 63 7AF H34 H34 H 0 1 N N N 5.099 41.945 -4.383 8.919 -1.582 -1.659 H34 7AF 64 7AF H35 H35 H 0 1 N N N 4.908 43.676 -4.822 9.303 -3.179 -0.973 H35 7AF 65 7AF H36 H36 H 0 1 N N N 6.258 42.716 -5.518 7.970 -3.009 -2.140 H36 7AF 66 # # 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 7AF C2 C1 DOUB Y N 1 7AF C2 C3 SING Y N 2 7AF C1 C6 SING Y N 3 7AF C3 C4 DOUB Y N 4 7AF C6 C7 SING N N 5 7AF C6 C5 DOUB Y N 6 7AF C4 C5 SING Y N 7 7AF C7 O8 SING N N 8 7AF O8 C9 SING N N 9 7AF C9 O10 DOUB N N 10 7AF C9 N11 SING N N 11 7AF N11 C12 SING N N 12 7AF C12 P13 SING N N 13 7AF O15 P13 DOUB N N 14 7AF O14 P13 SING N N 15 7AF P13 N16 SING N N 16 7AF C29 C28 SING N N 17 7AF C25 N24 SING N N 18 7AF C25 C26 SING N N 19 7AF N16 C17 SING N N 20 7AF N24 C22 SING N N 21 7AF O23 C22 DOUB N N 22 7AF C22 C17 SING N N 23 7AF C30 C28 SING N N 24 7AF C17 C18 SING N N 25 7AF C28 C26 SING N N 26 7AF C26 C27 SING N N 27 7AF C18 C19 SING N N 28 7AF C20 C19 SING N N 29 7AF C19 C21 SING N N 30 7AF C1 H1 SING N N 31 7AF C2 H2 SING N N 32 7AF C3 H3 SING N N 33 7AF C7 H4 SING N N 34 7AF C7 H5 SING N N 35 7AF C12 H6 SING N N 36 7AF C12 H7 SING N N 37 7AF C19 H8 SING N N 38 7AF C20 H9 SING N N 39 7AF C20 H10 SING N N 40 7AF C20 H11 SING N N 41 7AF C21 H12 SING N N 42 7AF C21 H13 SING N N 43 7AF C21 H14 SING N N 44 7AF C4 H15 SING N N 45 7AF C5 H16 SING N N 46 7AF N16 H17 SING N N 47 7AF C17 H18 SING N N 48 7AF C18 H19 SING N N 49 7AF C18 H20 SING N N 50 7AF N24 H21 SING N N 51 7AF O14 H22 SING N N 52 7AF N11 H23 SING N N 53 7AF C25 H24 SING N N 54 7AF C25 H25 SING N N 55 7AF C26 H26 SING N N 56 7AF C27 H27 SING N N 57 7AF C27 H28 SING N N 58 7AF C27 H29 SING N N 59 7AF C28 H30 SING N N 60 7AF C30 H31 SING N N 61 7AF C30 H32 SING N N 62 7AF C30 H33 SING N N 63 7AF C29 H34 SING N N 64 7AF C29 H35 SING N N 65 7AF C29 H36 SING N N 66 # # 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 7AF InChI InChI 1.03 "InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1" 7AF InChIKey InChI 1.03 JBYBUNCIQMPTHL-MJGOQNOKSA-N 7AF SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C" 7AF SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C" 7AF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C" 7AF SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O" # _pdbx_chem_comp_identifier.comp_id 7AF _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 "~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic 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 7AF "Create component" 2016-09-22 EBI 7AF "Other modification" 2016-09-23 EBI 7AF "Initial release" 2016-12-21 RCSB 7AF "Other modification" 2019-09-04 EBI ##