data_ZZI
# 
_chem_comp.id                                    ZZI 
_chem_comp.name                                  "(2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H21 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-03 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        219.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZI 
_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        2WPB 
_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 
ZZI CAA  CAA  C 0 1 N N N -10.958 -35.459 38.278 4.832  -1.088 -0.511 CAA  ZZI 1  
ZZI CAB  CAB  C 0 1 N N N -11.376 -36.424 39.402 3.535  -0.821 0.255  CAB  ZZI 2  
ZZI CAC  CAC  C 0 1 N N N -10.278 -37.471 39.696 2.516  -0.166 -0.679 CAC  ZZI 3  
ZZI NAH  NAH  N 0 1 N N N -10.043 -37.611 41.149 1.274  0.089  0.054  NAH  ZZI 4  
ZZI CAG  CAG  C 0 1 N N N -10.396 -38.896 41.755 1.085  1.363  0.753  CAG  ZZI 5  
ZZI CAF  CAF  C 0 1 N N N -11.820 -38.815 42.291 0.585  2.418  -0.235 CAF  ZZI 6  
ZZI CAE  CAE  C 0 1 N N N -12.036 -39.929 43.296 0.526  3.780  0.459  CAE  ZZI 7  
ZZI CAI  CAI  C 0 1 N N N -9.545  -36.592 41.868 0.305  -0.847 0.086  CAI  ZZI 8  
ZZI OAD  OAD  O 0 1 N N N -9.236  -35.511 41.368 0.504  -1.942 -0.397 OAD  ZZI 9  
ZZI CAJ  CAJ  C 0 1 N N R -9.333  -36.829 43.386 -1.024 -0.535 0.723  CAJ  ZZI 10 
ZZI OAN  OAN  O 0 1 N N N -9.741  -35.686 44.170 -1.309 -1.505 1.733  OAN  ZZI 11 
ZZI CAK  CAK  C 0 1 N N R -7.855  -37.139 43.633 -2.122 -0.572 -0.343 CAK  ZZI 12 
ZZI OAO  OAO  O 0 1 N N N -7.555  -38.352 42.932 -1.774 0.307  -1.415 OAO  ZZI 13 
ZZI CAL  CAL  C 0 1 N N N -7.579  -37.321 45.129 -3.448 -0.124 0.275  CAL  ZZI 14 
ZZI OAM  OAM  O 0 1 N N N -8.113  -38.578 45.552 -4.494 -0.269 -0.688 OAM  ZZI 15 
ZZI HAA1 HAA1 H 0 0 N N N -10.858 -34.442 38.685 5.558  -1.554 0.155  HAA1 ZZI 16 
ZZI HAA2 HAA2 H 0 0 N N N -9.994  -35.782 37.858 4.628  -1.753 -1.350 HAA2 ZZI 17 
ZZI HAA3 HAA3 H 0 0 N N N -11.723 -35.464 37.488 5.234  -0.146 -0.884 HAA3 ZZI 18 
ZZI HAB1 HAB1 H 0 0 N N N -11.562 -35.841 40.316 3.133  -1.763 0.628  HAB1 ZZI 19 
ZZI HAB2 HAB2 H 0 0 N N N -12.282 -36.958 39.078 3.739  -0.156 1.094  HAB2 ZZI 20 
ZZI HAC1 HAC1 H 0 0 N N N -10.597 -38.443 39.292 2.918  0.776  -1.052 HAC1 ZZI 21 
ZZI HAC2 HAC2 H 0 0 N N N -9.343  -37.136 39.223 2.312  -0.832 -1.518 HAC2 ZZI 22 
ZZI HAG1 HAG1 H 0 0 N N N -10.330 -39.692 40.999 0.351  1.235  1.550  HAG1 ZZI 23 
ZZI HAG2 HAG2 H 0 0 N N N -9.701  -39.123 42.577 2.033  1.687  1.182  HAG2 ZZI 24 
ZZI HAF1 HAF1 H 0 0 N N N -11.975 -37.842 42.780 1.266  2.472  -1.084 HAF1 ZZI 25 
ZZI HAF2 HAF2 H 0 0 N N N -12.535 -38.921 41.461 -0.411 2.145  -0.585 HAF2 ZZI 26 
ZZI HAE1 HAE1 H 0 0 N N N -12.088 -40.893 42.770 -0.220 3.751  1.253  HAE1 ZZI 27 
ZZI HAE2 HAE2 H 0 0 N N N -11.199 -39.946 44.010 1.502  4.013  0.885  HAE2 ZZI 28 
ZZI HAE3 HAE3 H 0 0 N N N -12.977 -39.756 43.838 0.254  4.546  -0.267 HAE3 ZZI 29 
ZZI HAJ  HAJ  H 0 1 N N N -9.959  -37.677 43.700 -0.988 0.457  1.172  HAJ  ZZI 30 
ZZI HAN  HAN  H 0 1 N N N -9.831  -35.942 45.081 -1.356 -2.413 1.404  HAN  ZZI 31 
ZZI HAK  HAK  H 0 1 N N N -7.227  -36.308 43.278 -2.223 -1.588 -0.725 HAK  ZZI 32 
ZZI HAO  HAO  H 0 1 N N N -7.489  -38.172 42.001 -1.647 1.227  -1.144 HAO  ZZI 33 
ZZI HAL1 HAL1 H 0 0 N N N -6.494  -37.301 45.310 -3.668 -0.739 1.147  HAL1 ZZI 34 
ZZI HAL2 HAL2 H 0 0 N N N -8.054  -36.506 45.696 -3.374 0.921  0.576  HAL2 ZZI 35 
ZZI HAM  HAM  H 0 1 N N N -8.231  -39.142 44.797 -5.366 -0.003 -0.364 HAM  ZZI 36 
# 
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 
ZZI CAA CAB  SING N N 1  
ZZI CAB CAC  SING N N 2  
ZZI CAC NAH  SING N N 3  
ZZI NAH CAG  SING N N 4  
ZZI NAH CAI  SING N N 5  
ZZI CAG CAF  SING N N 6  
ZZI CAF CAE  SING N N 7  
ZZI CAI OAD  DOUB N N 8  
ZZI CAI CAJ  SING N N 9  
ZZI CAJ OAN  SING N N 10 
ZZI CAJ CAK  SING N N 11 
ZZI CAK OAO  SING N N 12 
ZZI CAK CAL  SING N N 13 
ZZI CAL OAM  SING N N 14 
ZZI CAA HAA1 SING N N 15 
ZZI CAA HAA2 SING N N 16 
ZZI CAA HAA3 SING N N 17 
ZZI CAB HAB1 SING N N 18 
ZZI CAB HAB2 SING N N 19 
ZZI CAC HAC1 SING N N 20 
ZZI CAC HAC2 SING N N 21 
ZZI CAG HAG1 SING N N 22 
ZZI CAG HAG2 SING N N 23 
ZZI CAF HAF1 SING N N 24 
ZZI CAF HAF2 SING N N 25 
ZZI CAE HAE1 SING N N 26 
ZZI CAE HAE2 SING N N 27 
ZZI CAE HAE3 SING N N 28 
ZZI CAJ HAJ  SING N N 29 
ZZI OAN HAN  SING N N 30 
ZZI CAK HAK  SING N N 31 
ZZI OAO HAO  SING N N 32 
ZZI CAL HAL1 SING N N 33 
ZZI CAL HAL2 SING N N 34 
ZZI OAM HAM  SING N N 35 
# 
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 
ZZI SMILES           ACDLabs              10.04 "O=C(N(CCC)CCC)C(O)C(O)CO"                                                                     
ZZI SMILES_CANONICAL CACTVS               3.352 "CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO"                                                             
ZZI SMILES           CACTVS               3.352 "CCCN(CCC)C(=O)[CH](O)[CH](O)CO"                                                               
ZZI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O"                                                           
ZZI SMILES           "OpenEye OEToolkits" 1.6.1 "CCCN(CCC)C(=O)C(C(CO)O)O"                                                                     
ZZI InChI            InChI                1.03  "InChI=1S/C10H21NO4/c1-3-5-11(6-4-2)10(15)9(14)8(13)7-12/h8-9,12-14H,3-7H2,1-2H3/t8-,9-/m1/s1" 
ZZI InChIKey         InChI                1.03  JYHQCIGUBKFYNN-RKDXNWHRSA-N                                                                    
# 
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 
ZZI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide"  
ZZI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R)-2,3,4-trihydroxy-N,N-dipropyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZI "Create component"  2009-08-03 EBI  
ZZI "Modify descriptor" 2011-06-04 RCSB 
# 
