data_7K0 # _chem_comp.id 7K0 _chem_comp.name "(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H29 N4 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-03 _chem_comp.pdbx_modified_date 2017-08-11 _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 444.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7K0 _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 5MA7 _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 7K0 C1 C1 C 0 1 Y N N 14.998 41.177 -11.449 6.616 -1.012 -0.439 C1 7K0 1 7K0 C2 C2 C 0 1 N N N 13.613 41.521 -10.972 5.285 -0.675 -1.061 C2 7K0 2 7K0 C8 C3 C 0 1 Y N N 16.130 41.336 -10.614 6.689 -1.959 0.566 C8 7K0 3 7K0 C9 C4 C 0 1 Y N N 17.412 41.018 -11.085 7.910 -2.268 1.136 C9 7K0 4 7K0 C10 C5 C 0 1 Y N N 17.584 40.493 -12.365 9.057 -1.630 0.702 C10 7K0 5 7K0 C11 C6 C 0 1 Y N N 16.465 40.338 -13.189 8.983 -0.683 -0.302 C11 7K0 6 7K0 C12 C7 C 0 1 Y N N 15.179 40.669 -12.743 7.764 -0.379 -0.877 C12 7K0 7 7K0 C20 C8 C 0 1 N N S 7.876 41.605 -4.262 -5.076 -1.029 -0.511 C20 7K0 8 7K0 C21 C9 C 0 1 N N N 7.314 42.190 -2.959 -5.762 -2.068 0.379 C21 7K0 9 7K0 C22 C10 C 0 1 N N N 8.248 43.090 -2.180 -4.705 -2.966 1.024 C22 7K0 10 7K0 C24 C11 C 0 1 N N N 7.530 44.167 -1.358 -5.381 -3.923 2.008 C24 7K0 11 7K0 N26 N1 N 0 1 N N N 9.409 37.986 -1.183 -2.418 3.495 1.945 N26 7K0 12 7K0 C6 C12 C 0 1 N N N 11.890 40.278 -6.552 1.528 2.307 -0.581 C6 7K0 13 7K0 P13 P1 P 0 1 N N N 11.416 38.648 -5.884 0.214 1.468 0.364 P13 7K0 14 7K0 O14 O1 O 0 1 N N N 12.476 37.616 -6.111 0.377 1.810 1.929 O14 7K0 15 7K0 O15 O2 O 0 1 N N N 10.056 38.172 -6.447 0.321 0.005 0.165 O15 7K0 16 7K0 N16 N2 N 0 1 N N N 11.259 39.044 -4.196 -1.289 1.999 -0.174 N16 7K0 17 7K0 C17 C13 C 0 1 N N S 10.029 38.516 -3.506 -2.371 1.425 0.638 C17 7K0 18 7K0 C18 C14 C 0 1 N N N 8.824 39.413 -3.714 -3.207 0.507 -0.216 C18 7K0 19 7K0 N19 N3 N 0 1 N N N 9.031 40.721 -4.021 -4.263 -0.136 0.320 N19 7K0 20 7K0 C23 C15 C 0 1 N N N 9.107 42.256 -1.242 -3.989 -3.772 -0.062 C23 7K0 21 7K0 O27 O3 O 0 1 N N N 7.699 38.953 -3.587 -2.929 0.346 -1.386 O27 7K0 22 7K0 C28 C16 C 0 1 N N N 8.263 42.644 -5.353 -6.120 -0.224 -1.241 C28 7K0 23 7K0 O29 O4 O 0 1 N N N 9.464 42.680 -5.731 -6.983 -0.836 -2.066 O29 7K0 24 7K0 O30 O5 O 0 1 N N N 7.291 43.300 -5.800 -6.179 0.973 -1.084 O30 7K0 25 7K0 O3 O6 O 0 1 N N N 13.245 40.535 -9.975 4.668 0.413 -0.323 O3 7K0 26 7K0 C4 C17 C 0 1 N N N 12.517 40.865 -8.887 3.465 0.838 -0.753 C4 7K0 27 7K0 N5 N4 N 0 1 N N N 12.563 40.009 -7.835 2.838 1.844 -0.113 N5 7K0 28 7K0 O7 O7 O 0 1 N N N 11.889 41.910 -8.913 2.945 0.314 -1.718 O7 7K0 29 7K0 C25 C18 C 0 1 N N N 10.469 38.544 -2.036 -3.250 2.551 1.186 C25 7K0 30 7K0 H1 H1 H 0 1 N N N 13.607 42.527 -10.527 5.434 -0.373 -2.097 H1 7K0 31 7K0 H2 H2 H 0 1 N N N 12.906 41.488 -11.814 4.636 -1.550 -1.027 H2 7K0 32 7K0 H3 H3 H 0 1 N N N 16.005 41.705 -9.607 5.793 -2.457 0.905 H3 7K0 33 7K0 H4 H4 H 0 1 N N N 18.272 41.181 -10.452 7.967 -3.007 1.922 H4 7K0 34 7K0 H5 H5 H 0 1 N N N 18.566 40.210 -12.715 10.010 -1.871 1.148 H5 7K0 35 7K0 H6 H6 H 0 1 N N N 16.595 39.955 -14.190 9.880 -0.189 -0.645 H6 7K0 36 7K0 H7 H7 H 0 1 N N N 14.329 40.533 -13.395 7.706 0.361 -1.662 H7 7K0 37 7K0 H8 H8 H 0 1 N N N 7.077 40.985 -4.696 -4.436 -1.535 -1.233 H8 7K0 38 7K0 H9 H9 H 0 1 N N N 6.417 42.774 -3.212 -6.332 -1.560 1.157 H9 7K0 39 7K0 H10 H10 H 0 1 N N N 7.033 41.350 -2.306 -6.435 -2.675 -0.226 H10 7K0 40 7K0 H11 H11 H 0 1 N N N 8.914 43.596 -2.895 -3.980 -2.349 1.556 H11 7K0 41 7K0 H12 H12 H 0 1 N N N 8.273 44.777 -0.823 -6.105 -4.539 1.476 H12 7K0 42 7K0 H13 H13 H 0 1 N N N 6.943 44.810 -2.030 -4.627 -4.562 2.468 H13 7K0 43 7K0 H14 H14 H 0 1 N N N 6.859 43.686 -0.631 -5.891 -3.348 2.781 H14 7K0 44 7K0 H15 H15 H 0 1 N N N 9.703 38.008 -0.228 -2.958 4.294 2.243 H15 7K0 45 7K0 H16 H16 H 0 1 N N N 8.576 38.530 -1.288 -1.981 3.040 2.733 H16 7K0 46 7K0 H18 H18 H 0 1 N N N 12.575 40.790 -5.861 1.419 2.075 -1.640 H18 7K0 47 7K0 H19 H19 H 0 1 N N N 10.997 40.900 -6.711 1.450 3.384 -0.435 H19 7K0 48 7K0 H20 H20 H 0 1 N N N 12.099 36.868 -6.559 0.317 2.753 2.133 H20 7K0 49 7K0 H21 H21 H 0 1 N N N 12.058 38.677 -3.720 -1.337 3.007 -0.178 H21 7K0 50 7K0 H22 H22 H 0 1 N N N 9.810 37.486 -3.825 -1.944 0.861 1.467 H22 7K0 51 7K0 H23 H23 H 0 1 N N N 9.962 41.082 -4.083 -4.486 -0.008 1.255 H23 7K0 52 7K0 H24 H24 H 0 1 N N N 9.783 42.916 -0.679 -3.236 -4.412 0.398 H24 7K0 53 7K0 H25 H25 H 0 1 N N N 8.459 41.710 -0.540 -4.714 -4.388 -0.594 H25 7K0 54 7K0 H26 H26 H 0 1 N N N 9.699 41.538 -1.828 -3.508 -3.090 -0.763 H26 7K0 55 7K0 H27 H27 H 0 1 N N N 9.554 43.304 -6.442 -7.635 -0.278 -2.512 H27 7K0 56 7K0 H28 H28 H 0 1 N N N 13.077 39.157 -7.935 3.253 2.263 0.657 H28 7K0 57 7K0 H29 H29 H 0 1 N N N 11.384 37.945 -1.918 -4.012 2.131 1.842 H29 7K0 58 7K0 H30 H30 H 0 1 N N N 10.669 39.583 -1.735 -3.730 3.073 0.359 H30 7K0 59 # 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 7K0 C11 C12 DOUB Y N 1 7K0 C11 C10 SING Y N 2 7K0 C12 C1 SING Y N 3 7K0 C10 C9 DOUB Y N 4 7K0 C1 C2 SING N N 5 7K0 C1 C8 DOUB Y N 6 7K0 C9 C8 SING Y N 7 7K0 C2 O3 SING N N 8 7K0 O3 C4 SING N N 9 7K0 O7 C4 DOUB N N 10 7K0 C4 N5 SING N N 11 7K0 N5 C6 SING N N 12 7K0 C6 P13 SING N N 13 7K0 O15 P13 DOUB N N 14 7K0 O14 P13 SING N N 15 7K0 P13 N16 SING N N 16 7K0 O30 C28 DOUB N N 17 7K0 O29 C28 SING N N 18 7K0 C28 C20 SING N N 19 7K0 C20 N19 SING N N 20 7K0 C20 C21 SING N N 21 7K0 N16 C17 SING N N 22 7K0 N19 C18 SING N N 23 7K0 C18 O27 DOUB N N 24 7K0 C18 C17 SING N N 25 7K0 C17 C25 SING N N 26 7K0 C21 C22 SING N N 27 7K0 C22 C24 SING N N 28 7K0 C22 C23 SING N N 29 7K0 C25 N26 SING N N 30 7K0 C2 H1 SING N N 31 7K0 C2 H2 SING N N 32 7K0 C8 H3 SING N N 33 7K0 C9 H4 SING N N 34 7K0 C10 H5 SING N N 35 7K0 C11 H6 SING N N 36 7K0 C12 H7 SING N N 37 7K0 C20 H8 SING N N 38 7K0 C21 H9 SING N N 39 7K0 C21 H10 SING N N 40 7K0 C22 H11 SING N N 41 7K0 C24 H12 SING N N 42 7K0 C24 H13 SING N N 43 7K0 C24 H14 SING N N 44 7K0 N26 H15 SING N N 45 7K0 N26 H16 SING N N 46 7K0 C6 H18 SING N N 47 7K0 C6 H19 SING N N 48 7K0 O14 H20 SING N N 49 7K0 N16 H21 SING N N 50 7K0 C17 H22 SING N N 51 7K0 N19 H23 SING N N 52 7K0 C23 H24 SING N N 53 7K0 C23 H25 SING N N 54 7K0 C23 H26 SING N N 55 7K0 O29 H27 SING N N 56 7K0 N5 H28 SING N N 57 7K0 C25 H29 SING N N 58 7K0 C25 H30 SING N N 59 # 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 7K0 InChI InChI 1.03 "InChI=1S/C18H29N4O7P/c1-12(2)8-14(17(24)25)21-16(23)15(9-19)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t14-,15-/m0/s1" 7K0 InChIKey InChI 1.03 XZHIMTMEWJSRRL-GJZGRUSLSA-N 7K0 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 7K0 SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 7K0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CN)NP(=O)(CNC(=O)OCc1ccccc1)O" 7K0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)O)NC(=O)C(CN)NP(=O)(CNC(=O)OCc1ccccc1)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 7K0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic 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 7K0 "Create component" 2016-11-03 RCSB 7K0 "Initial release" 2017-08-16 RCSB #