data_MO0
# 
_chem_comp.id                                    MO0 
_chem_comp.name                                  mannopine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H22 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-12 
_chem_comp.pdbx_modified_date                    2016-09-16 
_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                        310.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO0 
_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        5L9G 
_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 
MO0 OAB O1  O 0 1 N N N 83.649 27.847 5.509  -7.101 0.385  -0.059 OAB MO0 1  
MO0 CAF C1  C 0 1 N N N 82.500 28.101 4.747  -5.855 0.839  0.473  CAF MO0 2  
MO0 CAG C2  C 0 1 N N R 82.551 27.484 3.362  -4.704 0.177  -0.287 CAG MO0 3  
MO0 OAC O2  O 0 1 N N N 83.154 28.362 2.476  -4.716 0.616  -1.647 OAC MO0 4  
MO0 CAH C3  C 0 1 N N R 83.117 26.086 3.315  -3.374 0.566  0.362  CAH MO0 5  
MO0 OAM O3  O 0 1 N N N 82.452 25.237 4.176  -3.362 0.127  1.722  OAM MO0 6  
MO0 CAI C4  C 0 1 N N R 83.233 25.468 1.922  -2.223 -0.096 -0.397 CAI MO0 7  
MO0 OAD O4  O 0 1 N N N 81.978 25.333 1.328  -2.439 -1.508 -0.453 OAD MO0 8  
MO0 CAJ C5  C 0 1 N N R 84.017 24.187 1.932  -0.904 0.190  0.324  CAJ MO0 9  
MO0 OAE O5  O 0 1 N N N 85.300 24.434 2.433  -0.688 1.601  0.380  OAE MO0 10 
MO0 CAK C6  C 0 1 N N N 84.069 23.457 0.582  0.247  -0.472 -0.436 CAK MO0 11 
MO0 N   N1  N 0 1 N N N 83.691 22.052 0.778  1.495  -0.300 0.319  N   MO0 12 
MO0 CA  C7  C 0 1 N N S 83.936 21.215 -0.422 2.625  -0.924 -0.382 CA  MO0 13 
MO0 C   C8  C 0 1 N N N 82.637 20.954 -1.147 2.689  -2.388 -0.028 C   MO0 14 
MO0 O   O6  O 0 1 N N N 81.597 21.540 -0.778 3.648  -3.165 -0.555 O   MO0 15 
MO0 CB  C9  C 0 1 N N N 84.652 19.923 -0.107 3.927  -0.240 0.038  CB  MO0 16 
MO0 CG  C10 C 0 1 N N N 83.746 18.881 0.511  3.914  1.215  -0.432 CG  MO0 17 
MO0 CD  C11 C 0 1 N N N 84.483 17.835 1.271  5.197  1.889  -0.018 CD  MO0 18 
MO0 OE1 O7  O 0 1 N N N 84.903 17.993 2.428  6.039  1.266  0.593  OE1 MO0 19 
MO0 NE2 N2  N 0 1 N N N 84.700 16.601 0.642  5.408  3.184  -0.327 NE2 MO0 20 
MO0 OXT O8  O 0 1 N N N 82.588 20.198 -2.166 1.877  -2.862 0.731  OXT MO0 21 
MO0 H1  H1  H 0 1 N N N 83.561 28.256 6.362  -7.876 0.765  0.376  H1  MO0 22 
MO0 H2  H2  H 0 1 N N N 82.385 29.190 4.640  -5.787 1.922  0.365  H2  MO0 23 
MO0 H3  H3  H 0 1 N N N 81.630 27.691 5.280  -5.793 0.575  1.529  H3  MO0 24 
MO0 H4  H4  H 0 1 N N N 81.501 27.385 3.048  -4.822 -0.906 -0.253 H4  MO0 25 
MO0 H5  H5  H 0 1 N N N 82.753 29.219 2.557  -4.615 1.572  -1.753 H5  MO0 26 
MO0 H6  H6  H 0 1 N N N 84.150 26.173 3.682  -3.256 1.649  0.329  H6  MO0 27 
MO0 H7  H7  H 0 1 N N N 82.391 25.640 5.034  -3.462 -0.828 1.829  H7  MO0 28 
MO0 H8  H8  H 0 1 N N N 83.813 26.182 1.319  -2.178 0.305  -1.410 H8  MO0 29 
MO0 H9  H9  H 0 1 N N N 81.526 26.168 1.348  -2.490 -1.933 0.414  H9  MO0 30 
MO0 H10 H10 H 0 1 N N N 83.505 23.509 2.630  -0.949 -0.211 1.336  H10 MO0 31 
MO0 H11 H11 H 0 1 N N N 85.234 24.885 3.266  -0.637 2.026  -0.488 H11 MO0 32 
MO0 H12 H12 H 0 1 N N N 85.089 23.510 0.174  0.039  -1.536 -0.556 H12 MO0 33 
MO0 H13 H13 H 0 1 N N N 83.368 23.932 -0.120 0.349  -0.009 -1.417 H13 MO0 34 
MO0 H14 H14 H 0 1 N N N 82.717 22.012 1.002  1.405  -0.664 1.255  H14 MO0 35 
MO0 H16 H16 H 0 1 N N N 84.581 21.789 -1.103 2.489  -0.817 -1.458 H16 MO0 36 
MO0 H17 H17 H 0 1 N N N 80.881 21.312 -1.359 3.649  -4.097 -0.298 H17 MO0 37 
MO0 H18 H18 H 0 1 N N N 85.068 19.516 -1.040 4.019  -0.270 1.124  H18 MO0 38 
MO0 H19 H19 H 0 1 N N N 85.470 20.138 0.596  4.773  -0.760 -0.412 H19 MO0 39 
MO0 H20 H20 H 0 1 N N N 83.051 19.386 1.197  3.822  1.245  -1.518 H20 MO0 40 
MO0 H21 H21 H 0 1 N N N 83.177 18.392 -0.293 3.069  1.735  0.018  H21 MO0 41 
MO0 H22 H22 H 0 1 N N N 85.184 15.872 1.125  4.735  3.682  -0.816 H22 MO0 42 
MO0 H23 H23 H 0 1 N N N 84.371 16.450 -0.290 6.234  3.618  -0.061 H23 MO0 43 
# 
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 
MO0 OXT C   DOUB N N 1  
MO0 C   O   SING N N 2  
MO0 C   CA  SING N N 3  
MO0 CA  CB  SING N N 4  
MO0 CA  N   SING N N 5  
MO0 CB  CG  SING N N 6  
MO0 CG  CD  SING N N 7  
MO0 CAK N   SING N N 8  
MO0 CAK CAJ SING N N 9  
MO0 NE2 CD  SING N N 10 
MO0 CD  OE1 DOUB N N 11 
MO0 OAD CAI SING N N 12 
MO0 CAI CAJ SING N N 13 
MO0 CAI CAH SING N N 14 
MO0 CAJ OAE SING N N 15 
MO0 OAC CAG SING N N 16 
MO0 CAH CAG SING N N 17 
MO0 CAH OAM SING N N 18 
MO0 CAG CAF SING N N 19 
MO0 CAF OAB SING N N 20 
MO0 OAB H1  SING N N 21 
MO0 CAF H2  SING N N 22 
MO0 CAF H3  SING N N 23 
MO0 CAG H4  SING N N 24 
MO0 OAC H5  SING N N 25 
MO0 CAH H6  SING N N 26 
MO0 OAM H7  SING N N 27 
MO0 CAI H8  SING N N 28 
MO0 OAD H9  SING N N 29 
MO0 CAJ H10 SING N N 30 
MO0 OAE H11 SING N N 31 
MO0 CAK H12 SING N N 32 
MO0 CAK H13 SING N N 33 
MO0 N   H14 SING N N 34 
MO0 CA  H16 SING N N 35 
MO0 O   H17 SING N N 36 
MO0 CB  H18 SING N N 37 
MO0 CB  H19 SING N N 38 
MO0 CG  H20 SING N N 39 
MO0 CG  H21 SING N N 40 
MO0 NE2 H22 SING N N 41 
MO0 NE2 H23 SING N N 42 
# 
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 
MO0 InChI            InChI                1.03  "InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1" 
MO0 InChIKey         InChI                1.03  VPRLICVDSGMIKO-SZWOQXJISA-N                                                                                                                          
MO0 SMILES_CANONICAL CACTVS               3.385 "NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O"                                                                                        
MO0 SMILES           CACTVS               3.385 "NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O"                                                                                               
MO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O"                                                                                     
MO0 SMILES           "OpenEye OEToolkits" 2.0.5 "C(CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)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 
MO0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]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 
MO0 "Create component" 2016-06-12 EBI  
MO0 "Initial release"  2016-09-21 RCSB 
# 
