data_ZXA
# 
_chem_comp.id                                    ZXA 
_chem_comp.name                                  "N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-24 
_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                        218.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZXA 
_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        2ZXA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ZXA CAA  CAA  C 0 1 N N N -1.724 27.549 30.629 4.836  -0.983 -0.283 CAA  ZXA 1  
ZXA CAJ  CAJ  C 0 1 N N N -1.818 26.534 29.488 3.763  -0.003 0.114  CAJ  ZXA 2  
ZXA OAC  OAC  O 0 1 N N N -2.017 25.347 29.737 4.045  0.969  0.781  OAC  ZXA 3  
ZXA NAH  NAH  N 0 1 N N N -1.637 27.019 28.263 2.488  -0.207 -0.273 NAH  ZXA 4  
ZXA CAG  CAG  C 0 1 N N N -1.692 26.194 27.046 1.444  0.746  0.113  CAG  ZXA 5  
ZXA CAL  CAL  C 0 1 N N R -1.368 27.089 25.847 0.098  0.284  -0.451 CAL  ZXA 6  
ZXA NAI  NAI  N 0 1 N N N 0.077  27.370 25.769 -0.171 -1.090 -0.009 NAI  ZXA 7  
ZXA CAK  CAK  C 0 1 N N S 0.317  28.433 24.777 -1.436 -1.588 -0.563 CAK  ZXA 8  
ZXA CAB  CAB  C 0 1 N N N 1.810  28.751 24.680 -1.656 -3.034 -0.115 CAB  ZXA 9  
ZXA CAM  CAM  C 0 1 N N R -0.224 28.072 23.388 -2.591 -0.718 -0.062 CAM  ZXA 10 
ZXA OAD  OAD  O 0 1 N N N 0.576  27.063 22.767 -2.655 -0.785 1.364  OAD  ZXA 11 
ZXA CAO  CAO  C 0 1 N N R -1.671 27.586 23.472 -2.358 0.732  -0.496 CAO  ZXA 12 
ZXA OAF  OAF  O 0 1 N N N -2.078 27.095 22.197 -3.404 1.559  0.018  OAF  ZXA 13 
ZXA CAN  CAN  C 0 1 N N R -1.751 26.461 24.505 -1.011 1.210  0.054  CAN  ZXA 14 
ZXA OAE  OAE  O 0 1 N N N -3.088 25.960 24.509 -0.759 2.543  -0.393 OAE  ZXA 15 
ZXA HAA  HAA  H 0 1 N N N -1.701 27.018 31.592 4.921  -1.757 0.479  HAA  ZXA 16 
ZXA HAAA HAAA H 0 0 N N N -0.805 28.143 30.516 4.577  -1.439 -1.238 HAAA ZXA 17 
ZXA HAAB HAAB H 0 0 N N N -2.598 28.216 30.599 5.788  -0.460 -0.377 HAAB ZXA 18 
ZXA HNAH HNAH H 0 0 N N N -1.454 27.997 28.164 2.261  -0.984 -0.807 HNAH ZXA 19 
ZXA HAG  HAG  H 0 1 N N N -0.958 25.378 27.113 1.384  0.799  1.200  HAG  ZXA 20 
ZXA HAGA HAGA H 0 0 N N N -2.693 25.753 26.931 1.686  1.731  -0.286 HAGA ZXA 21 
ZXA HAL  HAL  H 0 1 N N N -1.957 28.003 26.014 0.130  0.316  -1.540 HAL  ZXA 22 
ZXA HNAI HNAI H 0 0 N N N 0.408  27.669 26.664 0.594  -1.704 -0.248 HNAI ZXA 23 
ZXA HAK  HAK  H 0 1 N N N -0.229 29.321 25.128 -1.397 -1.547 -1.652 HAK  ZXA 24 
ZXA HAB  HAB  H 0 1 N N N 2.101  28.827 23.622 -1.695 -3.075 0.973  HAB  ZXA 25 
ZXA HABA HABA H 0 0 N N N 2.015  29.706 25.186 -2.595 -3.404 -0.526 HABA ZXA 26 
ZXA HABB HABB H 0 0 N N N 2.388  27.948 25.162 -0.834 -3.654 -0.473 HABB ZXA 27 
ZXA HAM  HAM  H 0 1 N N N -0.184 28.986 22.778 -3.529 -1.078 -0.486 HAM  ZXA 28 
ZXA HOAD HOAD H 0 0 N N N 0.753  27.309 21.867 -3.366 -0.256 1.751  HOAD ZXA 29 
ZXA HAO  HAO  H 0 1 N N N -2.332 28.413 23.769 -2.349 0.790  -1.584 HAO  ZXA 30 
ZXA HOAF HOAF H 0 0 N N N -2.169 27.821 21.592 -4.287 1.309  -0.286 HOAF ZXA 31 
ZXA HAN  HAN  H 0 1 N N N -1.079 25.618 24.288 -1.034 1.189  1.144  HAN  ZXA 32 
ZXA HOAE HOAE H 0 0 N N N -3.382 25.849 25.405 -1.424 3.185  -0.109 HOAE ZXA 33 
# 
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 
ZXA CAA CAJ  SING N N 1  
ZXA CAJ OAC  DOUB N N 2  
ZXA CAJ NAH  SING N N 3  
ZXA NAH CAG  SING N N 4  
ZXA CAG CAL  SING N N 5  
ZXA CAL NAI  SING N N 6  
ZXA CAL CAN  SING N N 7  
ZXA NAI CAK  SING N N 8  
ZXA CAK CAB  SING N N 9  
ZXA CAK CAM  SING N N 10 
ZXA CAM OAD  SING N N 11 
ZXA CAM CAO  SING N N 12 
ZXA CAO OAF  SING N N 13 
ZXA CAO CAN  SING N N 14 
ZXA CAN OAE  SING N N 15 
ZXA CAA HAA  SING N N 16 
ZXA CAA HAAA SING N N 17 
ZXA CAA HAAB SING N N 18 
ZXA NAH HNAH SING N N 19 
ZXA CAG HAG  SING N N 20 
ZXA CAG HAGA SING N N 21 
ZXA CAL HAL  SING N N 22 
ZXA NAI HNAI SING N N 23 
ZXA CAK HAK  SING N N 24 
ZXA CAB HAB  SING N N 25 
ZXA CAB HABA SING N N 26 
ZXA CAB HABB SING N N 27 
ZXA CAM HAM  SING N N 28 
ZXA OAD HOAD SING N N 29 
ZXA CAO HAO  SING N N 30 
ZXA OAF HOAF SING N N 31 
ZXA CAN HAN  SING N N 32 
ZXA OAE HOAE SING N N 33 
# 
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 
ZXA SMILES           ACDLabs              10.04 "O=C(NCC1NC(C(O)C(O)C1O)C)C"                                                                                           
ZXA SMILES_CANONICAL CACTVS               3.341 "C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O"                                                                    
ZXA SMILES           CACTVS               3.341 "C[CH]1N[CH](CNC(C)=O)[CH](O)[CH](O)[CH]1O"                                                                            
ZXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)C)O)O)O"                                                                    
ZXA SMILES           "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(N1)CNC(=O)C)O)O)O"                                                                                         
ZXA InChI            InChI                1.03  "InChI=1S/C9H18N2O4/c1-4-7(13)9(15)8(14)6(11-4)3-10-5(2)12/h4,6-9,11,13-15H,3H2,1-2H3,(H,10,12)/t4-,6+,7+,8+,9+/m0/s1" 
ZXA InChIKey         InChI                1.03  PCXCXTZASITUBF-GDJKBKKHSA-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 
ZXA "SYSTEMATIC NAME" ACDLabs              10.04 "N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide"   
ZXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZXA "Create component"  2008-12-24 PDBJ 
ZXA "Modify descriptor" 2011-06-04 RCSB 
# 
