data_C68
# 
_chem_comp.id                                    C68 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-15 
_chem_comp.pdbx_modified_date                    2018-12-07 
_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                        305.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C68 
_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        6EZ9 
_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 
C68 OE1 O1  O 0 1 N N N 13.817 48.701 40.908 -5.096 -2.626 0.767  OE1 C68 1  
C68 CD  C1  C 0 1 N N N 13.891 47.506 40.620 -4.718 -1.341 0.686  CD  C68 2  
C68 OE2 O2  O 0 1 N N N 13.074 46.900 39.896 -5.435 -0.471 1.120  OE2 C68 3  
C68 CG  C2  C 0 1 N N N 15.173 46.780 41.076 -3.398 -0.983 0.053  CG  C68 4  
C68 CB  C3  C 0 1 N N N 14.913 45.323 41.482 -3.210 0.535  0.087  CB  C68 5  
C68 CA  C4  C 0 1 N N S 16.264 44.596 41.756 -1.870 0.899  -0.555 CA  C68 6  
C68 C   C5  C 0 1 N N N 17.132 44.639 40.486 -1.740 2.398  -0.632 C   C68 7  
C68 OXT O3  O 0 1 N N N 18.087 45.463 40.424 -2.638 3.115  -1.327 OXT C68 8  
C68 O   O4  O 0 1 N N N 16.853 43.779 39.630 -0.828 2.955  -0.069 O   C68 9  
C68 N   N1  N 0 1 N N N 16.996 45.240 42.853 -0.777 0.354  0.254  N   C68 10 
C68 CAR C6  C 0 1 N N N 18.181 44.777 43.270 0.417  0.093  -0.314 CAR C68 11 
C68 OAF O5  O 0 1 N N N 18.654 43.756 42.771 0.586  0.308  -1.498 OAF C68 12 
C68 OAN O6  O 0 1 N N N 18.779 45.459 44.265 1.421  -0.407 0.430  OAN C68 13 
C68 CAU C7  C 0 1 N N S 20.165 45.298 44.590 2.679  -0.665 -0.249 CAU C68 14 
C68 CAQ C8  C 0 1 N N N 20.304 45.833 46.024 2.681  -2.074 -0.785 CAQ C68 15 
C68 OAI O7  O 0 1 N N N 19.858 46.988 46.245 1.721  -2.787 -0.613 OAI C68 16 
C68 OAE O8  O 0 1 N N N 20.811 45.055 46.862 3.749  -2.536 -1.454 OAE C68 17 
C68 CAL C9  C 0 1 N N N 20.982 46.130 43.594 3.835  -0.494 0.738  CAL C68 18 
C68 CAS C10 C 0 1 N N N 22.474 46.223 43.976 3.885  0.958  1.219  CAS C68 19 
C68 CAB C11 C 0 1 N N N 23.197 47.048 42.914 4.944  1.097  2.313  CAB C68 20 
C68 CAA C12 C 0 1 N N N 23.108 44.824 44.055 4.241  1.872  0.045  CAA C68 21 
C68 H1  H1  H 0 1 N N N 13.049 49.080 40.496 -5.951 -2.807 1.181  H1  C68 22 
C68 H2  H2  H 0 1 N N N 15.898 46.791 40.248 -2.589 -1.462 0.604  H2  C68 23 
C68 H3  H3  H 0 1 N N N 15.594 47.317 41.939 -3.385 -1.327 -0.982 H3  C68 24 
C68 H4  H4  H 0 1 N N N 14.297 45.303 42.393 -4.019 1.014  -0.464 H4  C68 25 
C68 H5  H5  H 0 1 N N N 14.381 44.808 40.669 -3.223 0.879  1.122  H5  C68 26 
C68 H6  H6  H 0 1 N N N 16.055 43.547 42.010 -1.823 0.478  -1.559 H6  C68 27 
C68 H7  H7  H 0 1 N N N 18.569 45.329 39.617 -2.513 4.073  -1.347 H7  C68 28 
C68 H8  H8  H 0 1 N N N 16.601 46.043 43.299 -0.912 0.183  1.199  H8  C68 29 
C68 H9  H9  H 0 1 N N N 20.473 44.243 44.547 2.797  0.038  -1.073 H9  C68 30 
C68 H10 H10 H 0 1 N N N 20.814 45.468 47.717 3.704  -3.445 -1.779 H10 C68 31 
C68 H11 H11 H 0 1 N N N 20.564 47.147 43.559 3.685  -1.154 1.592  H11 C68 32 
C68 H12 H12 H 0 1 N N N 20.902 45.666 42.600 4.774  -0.745 0.245  H12 C68 33 
C68 H13 H13 H 0 1 N N N 22.568 46.720 44.953 2.911  1.242  1.618  H13 C68 34 
C68 H14 H14 H 0 1 N N N 24.264 47.124 43.172 5.022  2.142  2.613  H14 C68 35 
C68 H15 H15 H 0 1 N N N 23.090 46.559 41.935 4.659  0.492  3.174  H15 C68 36 
C68 H16 H16 H 0 1 N N N 22.758 48.055 42.870 5.907  0.756  1.932  H16 C68 37 
C68 H17 H17 H 0 1 N N N 22.588 44.228 44.820 3.486  1.773  -0.735 H17 C68 38 
C68 H18 H18 H 0 1 N N N 23.019 44.325 43.079 4.276  2.906  0.387  H18 C68 39 
C68 H19 H19 H 0 1 N N N 24.171 44.918 44.323 5.215  1.588  -0.354 H19 C68 40 
# 
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 
C68 O   C   DOUB N N 1  
C68 OE2 CD  DOUB N N 2  
C68 OXT C   SING N N 3  
C68 C   CA  SING N N 4  
C68 CD  OE1 SING N N 5  
C68 CD  CG  SING N N 6  
C68 CG  CB  SING N N 7  
C68 CB  CA  SING N N 8  
C68 CA  N   SING N N 9  
C68 OAF CAR DOUB N N 10 
C68 N   CAR SING N N 11 
C68 CAB CAS SING N N 12 
C68 CAR OAN SING N N 13 
C68 CAL CAS SING N N 14 
C68 CAL CAU SING N N 15 
C68 CAS CAA SING N N 16 
C68 OAN CAU SING N N 17 
C68 CAU CAQ SING N N 18 
C68 CAQ OAI DOUB N N 19 
C68 CAQ OAE SING N N 20 
C68 OE1 H1  SING N N 21 
C68 CG  H2  SING N N 22 
C68 CG  H3  SING N N 23 
C68 CB  H4  SING N N 24 
C68 CB  H5  SING N N 25 
C68 CA  H6  SING N N 26 
C68 OXT H7  SING N N 27 
C68 N   H8  SING N N 28 
C68 CAU H9  SING N N 29 
C68 OAE H10 SING N N 30 
C68 CAL H11 SING N N 31 
C68 CAL H12 SING N N 32 
C68 CAS H13 SING N N 33 
C68 CAB H14 SING N N 34 
C68 CAB H15 SING N N 35 
C68 CAB H16 SING N N 36 
C68 CAA H17 SING N N 37 
C68 CAA H18 SING N N 38 
C68 CAA H19 SING N N 39 
# 
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 
C68 InChI            InChI                1.03  "InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1" 
C68 InChIKey         InChI                1.03  GCAXQXOSZUNUBK-YUMQZZPRSA-N                                                                                                                     
C68 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](OC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O"                                                                                              
C68 SMILES           CACTVS               3.385 "CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O"                                                                                                 
C68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O"                                                                                             
C68 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O)C(=O)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 
C68 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic 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 
C68 "Create component" 2017-11-15 RCSB 
C68 "Initial release"  2018-12-12 RCSB 
# 
