data_RCJ
# 
_chem_comp.id                                    RCJ 
_chem_comp.name                                  "(2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H21 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-26 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        311.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RCJ 
_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        5KZD 
_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 
RCJ O1A O1  O 0 1 N N N 23.305 -10.870 -44.372 5.624  -0.524 0.921  O1A RCJ 1  
RCJ C1  C1  C 0 1 N N N 24.100 -11.833 -44.339 4.868  -0.244 0.022  C1  RCJ 2  
RCJ O1B O2  O 0 1 N N N 23.748 -12.938 -43.884 5.165  0.761  -0.817 O1B RCJ 3  
RCJ C2  C2  C 0 1 N N S 25.522 -11.696 -44.831 3.594  -1.028 -0.162 C2  RCJ 4  
RCJ O2  O3  O 0 1 N N N 25.779 -12.652 -45.868 3.563  -2.112 0.768  O2  RCJ 5  
RCJ C3  C3  C 0 1 N N N 25.801 -10.298 -45.367 2.392  -0.112 0.081  C3  RCJ 6  
RCJ C4  C4  C 0 1 N N S 27.020 -10.220 -46.288 1.101  -0.872 -0.226 C4  RCJ 7  
RCJ O4  O4  O 0 1 N N N 27.718 -11.473 -46.350 1.056  -1.192 -1.618 O4  RCJ 8  
RCJ C5  C5  C 0 1 N N R 27.989 -9.111  -45.851 -0.103 -0.000 0.135  C5  RCJ 9  
RCJ N5  N1  N 0 1 N N N 28.673 -9.554  -44.628 -0.045 1.252  -0.623 N5  RCJ 10 
RCJ C10 C6  C 0 1 N N N 28.257 -9.244  -43.382 0.124  2.423  0.021  C10 RCJ 11 
RCJ C11 C7  C 0 1 N N N 29.033 -9.887  -42.271 0.305  3.696  -0.764 C11 RCJ 12 
RCJ O10 O5  O 0 1 N N N 27.316 -8.493  -43.118 0.130  2.453  1.234  O10 RCJ 13 
RCJ C6  C8  C 0 1 N N R 28.857 -8.745  -47.083 -1.394 -0.745 -0.209 C6  RCJ 14 
RCJ O6  O6  O 0 1 N N N 27.909 -8.454  -48.119 -1.451 -1.966 0.531  O6  RCJ 15 
RCJ C7  C9  C 0 1 N N S 29.788 -7.513  -47.156 -2.598 0.127  0.153  C7  RCJ 16 
RCJ O7  O7  O 0 1 N N N 31.057 -7.815  -47.786 -2.511 0.513  1.526  O7  RCJ 17 
RCJ C8  C10 C 0 1 N N R 30.051 -6.805  -45.844 -3.888 -0.664 -0.074 C8  RCJ 18 
RCJ O8  O8  O 0 1 N N N 28.807 -6.277  -45.355 -3.974 -1.050 -1.447 O8  RCJ 19 
RCJ C9  C11 C 0 1 N N N 31.072 -5.697  -46.110 -5.092 0.208  0.288  C9  RCJ 20 
RCJ O9  O9  O 0 1 N N N 32.370 -6.273  -46.318 -6.288 -0.567 0.187  O9  RCJ 21 
RCJ H1  H1  H 0 1 N N N 22.843 -12.890 -43.600 5.995  1.232  -0.662 H1  RCJ 22 
RCJ H2  H2  H 0 1 N N N 26.201 -11.882 -43.986 3.552  -1.419 -1.178 H2  RCJ 23 
RCJ H3  H3  H 0 1 N N N 25.607 -13.528 -45.542 3.597  -1.836 1.694  H3  RCJ 24 
RCJ H4  H4  H 0 1 N N N 25.969 -9.626  -44.512 2.386  0.209  1.123  H4  RCJ 25 
RCJ H5  H5  H 0 1 N N N 24.919 -9.961  -45.931 2.463  0.761  -0.568 H5  RCJ 26 
RCJ H6  H6  H 0 1 N N N 26.659 -9.966  -47.296 1.072  -1.792 0.359  H6  RCJ 27 
RCJ H7  H7  H 0 1 N N N 27.117 -12.158 -46.620 1.158  -0.427 -2.201 H7  RCJ 28 
RCJ H8  H8  H 0 1 N N N 27.385 -8.226  -45.605 -0.084 0.221  1.203  H8  RCJ 29 
RCJ H9  H9  H 0 1 N N N 29.494 -10.117 -44.725 -0.127 1.237  -1.590 H9  RCJ 30 
RCJ H10 H10 H 0 1 N N N 28.618 -9.571  -41.303 0.271  3.473  -1.831 H10 RCJ 31 
RCJ H11 H11 H 0 1 N N N 28.963 -10.981 -42.360 -0.493 4.394  -0.514 H11 RCJ 32 
RCJ H12 H12 H 0 1 N N N 30.088 -9.581  -42.335 1.268  4.142  -0.517 H12 RCJ 33 
RCJ H13 H13 H 0 1 N N N 29.444 -9.633  -47.361 -1.413 -0.966 -1.276 H13 RCJ 34 
RCJ H14 H14 H 0 1 N N N 27.271 -9.156  -48.171 -1.438 -1.846 1.491  H14 RCJ 35 
RCJ H15 H15 H 0 1 N N N 29.274 -6.785  -47.801 -2.603 1.018  -0.475 H15 RCJ 36 
RCJ H16 H16 H 0 1 N N N 31.594 -7.032  -47.809 -2.502 -0.231 2.144  H16 RCJ 37 
RCJ H17 H17 H 0 1 N N N 30.474 -7.520  -45.123 -3.883 -1.555 0.554  H17 RCJ 38 
RCJ H18 H18 H 0 1 N N N 28.955 -5.829  -44.531 -3.984 -0.306 -2.065 H18 RCJ 39 
RCJ H19 H19 H 0 1 N N N 31.108 -5.018  -45.245 -4.981 0.575  1.308  H19 RCJ 40 
RCJ H20 H20 H 0 1 N N N 30.774 -5.134  -47.007 -5.147 1.053  -0.398 H20 RCJ 41 
RCJ H21 H21 H 0 1 N N N 33.001 -5.582  -46.483 -7.094 -0.076 0.403  H21 RCJ 42 
# 
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 
RCJ O6  C6  SING N N 1  
RCJ O7  C7  SING N N 2  
RCJ C7  C6  SING N N 3  
RCJ C7  C8  SING N N 4  
RCJ C6  C5  SING N N 5  
RCJ O4  C4  SING N N 6  
RCJ O9  C9  SING N N 7  
RCJ C4  C5  SING N N 8  
RCJ C4  C3  SING N N 9  
RCJ C9  C8  SING N N 10 
RCJ O2  C2  SING N N 11 
RCJ C5  N5  SING N N 12 
RCJ C8  O8  SING N N 13 
RCJ C3  C2  SING N N 14 
RCJ C2  C1  SING N N 15 
RCJ N5  C10 SING N N 16 
RCJ O1A C1  DOUB N N 17 
RCJ C1  O1B SING N N 18 
RCJ C10 O10 DOUB N N 19 
RCJ C10 C11 SING N N 20 
RCJ O1B H1  SING N N 21 
RCJ C2  H2  SING N N 22 
RCJ O2  H3  SING N N 23 
RCJ C3  H4  SING N N 24 
RCJ C3  H5  SING N N 25 
RCJ C4  H6  SING N N 26 
RCJ O4  H7  SING N N 27 
RCJ C5  H8  SING N N 28 
RCJ N5  H9  SING N N 29 
RCJ C11 H10 SING N N 30 
RCJ C11 H11 SING N N 31 
RCJ C11 H12 SING N N 32 
RCJ C6  H13 SING N N 33 
RCJ O6  H14 SING N N 34 
RCJ C7  H15 SING N N 35 
RCJ O7  H16 SING N N 36 
RCJ C8  H17 SING N N 37 
RCJ O8  H18 SING N N 38 
RCJ C9  H19 SING N N 39 
RCJ C9  H20 SING N N 40 
RCJ O9  H21 SING N N 41 
# 
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 
RCJ InChI            InChI                1.03  "InChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6-,7+,8+,9+,10+/m0/s1" 
RCJ InChIKey         InChI                1.03  REORMAHRVILHOU-HQBQHRAMSA-N                                                                                                                        
RCJ SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@H]([C@@H](O)C[C@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO"                                                                                
RCJ SMILES           CACTVS               3.385 "CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH](O)[CH](O)[CH](O)CO"                                                                                        
RCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)N[C@H]([C@H](C[C@@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O"                                                                               
RCJ SMILES           "OpenEye OEToolkits" 2.0.5 "CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)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 
RCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic 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 
RCJ "Create component" 2016-07-26 RCSB 
RCJ "Initial release"  2017-01-11 RCSB 
# 
