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 
# 
