data_6XO # _chem_comp.id 6XO _chem_comp.name "(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H38 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-15 _chem_comp.pdbx_modified_date 2016-12-16 _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 511.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XO _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 5LIF _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 6XO C1 C1 C 0 1 Y N N 17.376 40.021 -12.273 9.946 -1.261 1.154 C1 6XO 1 6XO C2 C2 C 0 1 Y N N 17.271 40.611 -11.010 8.805 -1.732 1.776 C2 6XO 2 6XO C3 C3 C 0 1 Y N N 16.033 41.030 -10.535 7.583 -1.649 1.135 C3 6XO 3 6XO C7 C4 C 0 1 N N N 13.542 41.359 -10.781 6.170 -1.004 -0.827 C7 6XO 4 6XO C9 C5 C 0 1 N N N 12.529 40.596 -8.851 4.328 0.498 -1.044 C9 6XO 5 6XO C11 C6 C 0 1 N N N 11.892 39.853 -6.669 2.371 1.912 -1.374 C11 6XO 6 6XO C14 C7 C 0 1 N N S 10.001 38.179 -3.660 -1.522 1.439 0.071 C14 6XO 7 6XO C15 C8 C 0 1 N N N 8.800 39.066 -3.840 -2.719 0.893 -0.663 C15 6XO 8 6XO C21 C9 C 0 1 N N N 10.377 38.205 -2.155 -1.911 2.732 0.791 C21 6XO 9 6XO C22 C10 C 0 1 N N N 9.267 37.734 -1.208 -2.910 2.414 1.906 C22 6XO 10 6XO C24 C11 C 0 1 N N N 9.581 38.130 0.241 -2.218 1.583 2.988 C24 6XO 11 6XO C27 C12 C 0 1 N N N 7.279 43.392 -2.481 -4.874 -2.288 0.373 C27 6XO 12 6XO C30 C13 C 0 1 N N N 6.863 46.088 -1.371 -4.520 -5.190 0.183 C30 6XO 13 6XO C31 C14 C 0 1 N N N 6.341 44.840 -0.636 -4.719 -4.496 1.532 C31 6XO 14 6XO C32 C15 C 0 1 N N N 7.298 43.687 -0.970 -5.577 -3.244 1.339 C32 6XO 15 6XO C33 C16 C 0 1 N N N 8.117 42.194 -5.273 -5.865 1.153 -0.978 C33 6XO 16 6XO C4 C17 C 0 1 Y N N 14.885 40.880 -11.315 7.502 -1.094 -0.128 C4 6XO 17 6XO P12 P1 P 0 1 N N N 11.384 38.275 -5.927 1.064 1.419 -0.203 P12 6XO 18 6XO O20 O1 O 0 1 N N N 10.052 37.840 -6.519 1.191 -0.024 0.099 O20 6XO 19 6XO O19 O2 O 0 1 N N N 12.462 37.259 -6.125 1.214 2.267 1.158 O19 6XO 20 6XO N13 N1 N 0 1 N N N 11.185 38.645 -4.414 -0.444 1.718 -0.887 N13 6XO 21 6XO C23 C18 C 0 1 N N N 9.104 36.212 -1.319 -3.425 3.719 2.516 C23 6XO 22 6XO O25 O3 O 0 1 N N N 7.669 38.608 -3.815 -2.728 0.871 -1.876 O25 6XO 23 6XO N16 N2 N 0 1 N N N 9.075 40.366 -3.969 -3.779 0.428 0.027 N16 6XO 24 6XO C17 C19 C 0 1 N N S 8.034 41.376 -4.032 -4.975 -0.028 -0.686 C17 6XO 25 6XO O35 O4 O 0 1 N N N 9.328 42.377 -5.771 -7.026 0.973 -1.628 O35 6XO 26 6XO O34 O5 O 0 1 N N N 7.123 42.650 -5.806 -5.535 2.260 -0.626 O34 6XO 27 6XO C26 C20 C 0 1 N N N 8.241 42.230 -2.749 -5.732 -1.036 0.180 C26 6XO 28 6XO C29 C21 C 0 1 N N N 6.911 45.843 -2.894 -3.817 -4.235 -0.783 C29 6XO 29 6XO C28 C22 C 0 1 N N N 7.802 44.631 -3.220 -4.675 -2.983 -0.976 C28 6XO 30 6XO C5 C23 C 0 1 Y N N 14.979 40.321 -12.584 8.643 -0.622 -0.751 C5 6XO 31 6XO C6 C24 C 0 1 Y N N 16.220 39.886 -13.055 9.864 -0.701 -0.108 C6 6XO 32 6XO O8 O6 O 0 1 N N N 13.209 40.246 -9.928 5.535 0.259 -0.496 O8 6XO 33 6XO O18 O7 O 0 1 N N N 11.926 41.643 -8.760 3.820 -0.326 -1.778 O18 6XO 34 6XO N10 N3 N 0 1 N N N 12.606 39.641 -7.908 3.684 1.652 -0.778 N10 6XO 35 6XO H1 H1 H 0 1 N N N 18.331 39.675 -12.640 10.901 -1.326 1.654 H1 6XO 36 6XO H2 H2 H 0 1 N N N 18.154 40.742 -10.402 8.869 -2.166 2.763 H2 6XO 37 6XO H3 H3 H 0 1 N N N 15.959 41.475 -9.554 6.692 -2.018 1.621 H3 6XO 38 6XO H4 H4 H 0 1 N N N 13.638 42.296 -10.213 6.321 -1.063 -1.905 H4 6XO 39 6XO H5 H5 H 0 1 N N N 12.805 41.492 -11.587 5.533 -1.827 -0.503 H5 6XO 40 6XO H6 H6 H 0 1 N N N 12.546 40.387 -5.964 2.270 1.338 -2.295 H6 6XO 41 6XO H7 H7 H 0 1 N N N 10.997 40.460 -6.870 2.277 2.975 -1.596 H7 6XO 42 6XO H8 H8 H 0 1 N N N 9.749 37.148 -3.951 -1.178 0.706 0.802 H8 6XO 43 6XO H9 H9 H 0 1 N N N 11.251 37.553 -2.009 -1.021 3.191 1.220 H9 6XO 44 6XO H10 H10 H 0 1 N N N 10.641 39.238 -1.886 -2.368 3.420 0.079 H10 6XO 45 6XO H11 H11 H 0 1 N N N 8.322 38.212 -1.507 -3.747 1.850 1.494 H11 6XO 46 6XO H12 H12 H 0 1 N N N 8.772 37.782 0.900 -1.433 2.176 3.455 H12 6XO 47 6XO H13 H13 H 0 1 N N N 10.530 37.668 0.550 -2.948 1.288 3.742 H13 6XO 48 6XO H14 H14 H 0 1 N N N 9.666 39.224 0.312 -1.781 0.692 2.538 H14 6XO 49 6XO H15 H15 H 0 1 N N N 6.261 43.141 -2.814 -3.905 -2.005 0.782 H15 6XO 50 6XO H16 H16 H 0 1 N N N 7.876 46.322 -1.011 -3.909 -6.082 0.320 H16 6XO 51 6XO H17 H17 H 0 1 N N N 6.194 46.936 -1.162 -5.490 -5.474 -0.227 H17 6XO 52 6XO H18 H18 H 0 1 N N N 6.329 45.018 0.449 -5.220 -5.177 2.220 H18 6XO 53 6XO H19 H19 H 0 1 N N N 5.324 44.598 -0.979 -3.750 -4.213 1.941 H19 6XO 54 6XO H20 H20 H 0 1 N N N 6.985 42.786 -0.421 -5.719 -2.750 2.300 H20 6XO 55 6XO H21 H21 H 0 1 N N N 8.319 43.965 -0.668 -6.546 -3.527 0.930 H21 6XO 56 6XO H22 H22 H 0 1 N N N 12.111 36.511 -6.594 1.067 3.216 1.047 H22 6XO 57 6XO H23 H23 H 0 1 N N N 11.986 38.294 -3.929 -0.503 2.664 -1.233 H23 6XO 58 6XO H24 H24 H 0 1 N N N 8.307 35.877 -0.639 -3.918 4.311 1.745 H24 6XO 59 6XO H25 H25 H 0 1 N N N 8.839 35.946 -2.353 -4.136 3.493 3.310 H25 6XO 60 6XO H26 H26 H 0 1 N N N 10.050 35.721 -1.045 -2.588 4.283 2.928 H26 6XO 61 6XO H27 H27 H 0 1 N N N 10.031 40.654 -4.024 -3.750 0.395 0.996 H27 6XO 62 6XO H28 H28 H 0 1 N N N 7.045 40.897 -3.977 -4.681 -0.502 -1.623 H28 6XO 63 6XO H29 H29 H 0 1 N N N 9.269 42.895 -6.565 -7.563 1.760 -1.793 H29 6XO 64 6XO H30 H30 H 0 1 N N N 8.172 41.547 -1.890 -6.666 -1.308 -0.311 H30 6XO 65 6XO H31 H31 H 0 1 N N N 9.255 42.653 -2.801 -5.948 -0.591 1.151 H31 6XO 66 6XO H32 H32 H 0 1 N N N 7.319 46.736 -3.391 -2.848 -3.952 -0.374 H32 6XO 67 6XO H33 H33 H 0 1 N N N 5.892 45.652 -3.262 -3.675 -4.729 -1.744 H33 6XO 68 6XO H34 H34 H 0 1 N N N 7.784 44.445 -4.304 -5.645 -3.266 -1.386 H34 6XO 69 6XO H35 H35 H 0 1 N N N 8.834 44.839 -2.901 -4.175 -2.302 -1.665 H35 6XO 70 6XO H36 H36 H 0 1 N N N 14.098 40.224 -13.202 8.579 -0.188 -1.737 H36 6XO 71 6XO H37 H37 H 0 1 N N N 16.290 39.439 -14.036 10.755 -0.332 -0.594 H37 6XO 72 6XO H38 H38 H 0 1 N N N 13.141 38.810 -8.059 4.090 2.310 -0.192 H38 6XO 73 # 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 6XO C6 C5 DOUB Y N 1 6XO C6 C1 SING Y N 2 6XO C5 C4 SING Y N 3 6XO C1 C2 DOUB Y N 4 6XO C4 C7 SING N N 5 6XO C4 C3 DOUB Y N 6 6XO C2 C3 SING Y N 7 6XO C7 O8 SING N N 8 6XO O8 C9 SING N N 9 6XO C9 O18 DOUB N N 10 6XO C9 N10 SING N N 11 6XO N10 C11 SING N N 12 6XO C11 P12 SING N N 13 6XO O20 P12 DOUB N N 14 6XO O19 P12 SING N N 15 6XO P12 N13 SING N N 16 6XO O34 C33 DOUB N N 17 6XO O35 C33 SING N N 18 6XO C33 C17 SING N N 19 6XO N13 C14 SING N N 20 6XO C17 N16 SING N N 21 6XO C17 C26 SING N N 22 6XO N16 C15 SING N N 23 6XO C15 O25 DOUB N N 24 6XO C15 C14 SING N N 25 6XO C14 C21 SING N N 26 6XO C28 C29 SING N N 27 6XO C28 C27 SING N N 28 6XO C29 C30 SING N N 29 6XO C26 C27 SING N N 30 6XO C27 C32 SING N N 31 6XO C21 C22 SING N N 32 6XO C30 C31 SING N N 33 6XO C23 C22 SING N N 34 6XO C22 C24 SING N N 35 6XO C32 C31 SING N N 36 6XO C1 H1 SING N N 37 6XO C2 H2 SING N N 38 6XO C3 H3 SING N N 39 6XO C7 H4 SING N N 40 6XO C7 H5 SING N N 41 6XO C11 H6 SING N N 42 6XO C11 H7 SING N N 43 6XO C14 H8 SING N N 44 6XO C21 H9 SING N N 45 6XO C21 H10 SING N N 46 6XO C22 H11 SING N N 47 6XO C24 H12 SING N N 48 6XO C24 H13 SING N N 49 6XO C24 H14 SING N N 50 6XO C27 H15 SING N N 51 6XO C30 H16 SING N N 52 6XO C30 H17 SING N N 53 6XO C31 H18 SING N N 54 6XO C31 H19 SING N N 55 6XO C32 H20 SING N N 56 6XO C32 H21 SING N N 57 6XO O19 H22 SING N N 58 6XO N13 H23 SING N N 59 6XO C23 H24 SING N N 60 6XO C23 H25 SING N N 61 6XO C23 H26 SING N N 62 6XO N16 H27 SING N N 63 6XO C17 H28 SING N N 64 6XO O35 H29 SING N N 65 6XO C26 H30 SING N N 66 6XO C26 H31 SING N N 67 6XO C29 H32 SING N N 68 6XO C29 H33 SING N N 69 6XO C28 H34 SING N N 70 6XO C28 H35 SING N N 71 6XO C5 H36 SING N N 72 6XO C6 H37 SING N N 73 6XO N10 H38 SING N N 74 # 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 6XO InChI InChI 1.03 "InChI=1S/C24H38N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1" 6XO InChIKey InChI 1.03 XUMUUEQXPBWJGZ-SFTDATJTSA-N 6XO SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O" 6XO SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(O)=O" 6XO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O" 6XO SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)CC(C(=O)NC(CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)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 6XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic 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 6XO "Create component" 2016-07-15 EBI 6XO "Initial release" 2016-12-21 RCSB #