data_AZF
# 
_chem_comp.id                                    AZF 
_chem_comp.name                                  AZAFAGOMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        148.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2J7H 
_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 
AZF O4   O4   O 0 1 N N N -1.630 10.658 6.733  1.035  -2.019 3.505  O4   AZF 1  
AZF C4   C4   C 0 1 N N R -1.136 10.632 8.081  0.342  -1.618 2.323  C4   AZF 2  
AZF C3   C3   C 0 1 N N R -0.317 11.908 8.423  1.366  -0.994 1.371  C3   AZF 3  
AZF O3   O3   O 0 1 N N N 0.815  12.056 7.566  1.769  0.269  1.895  O3   AZF 4  
AZF C2   C2   C 0 1 N N N 0.182  11.981 9.874  0.756  -0.797 -0.016 C2   AZF 5  
AZF N    N    N 0 1 N N N -0.837 11.463 10.800 0.188  -2.044 -0.527 N    AZF 6  
AZF C5   C5   C 0 1 N N R -2.302 10.536 9.062  -0.331 -2.836 1.662  C5   AZF 7  
AZF C6   C6   C 0 1 N N N -3.241 9.371  8.777  -1.475 -3.382 2.520  C6   AZF 8  
AZF O6   O6   O 0 1 N N N -2.513 8.150  8.959  -2.049 -4.486 1.848  O6   AZF 9  
AZF N2   N2   N 0 1 N N N -1.676 10.419 10.379 -0.876 -2.476 0.344  N2   AZF 10 
AZF H4   H4   H 0 1 N N N -2.131 9.878  6.524  1.674  -1.317 3.700  H4   AZF 11 
AZF HA   HA   H 0 1 N N N -0.470 9.742  8.168  -0.404 -0.872 2.625  HA   AZF 12 
AZF H3   H3   H 0 1 N N N -1.048 12.736 8.269  2.265  -1.620 1.311  H3   AZF 13 
AZF H5   H5   H 0 1 N N N -2.961 11.432 8.981  0.401  -3.649 1.557  H5   AZF 14 
AZF HB   HB   H 0 1 N N N 1.316  12.836 7.775  2.289  0.703  1.201  HB   AZF 15 
AZF H2C1 1H2C H 0 0 N N N 0.505  13.012 10.149 -0.001 -0.001 0.004  H2C1 AZF 16 
AZF H2C2 2H2C H 0 0 N N N 1.160  11.460 10.002 1.535  -0.445 -0.703 H2C2 AZF 17 
AZF H    H    H 0 1 N N N -1.416 12.240 11.118 -0.202 -1.874 -1.454 H    AZF 18 
AZF H2   H2   H 0 1 N N N -1.166 9.537  10.431 -1.322 -3.295 -0.069 H2   AZF 19 
AZF H6C1 1H6C H 0 0 N N N -3.718 9.440  7.772  -2.229 -2.610 2.661  H6C1 AZF 20 
AZF H6C2 2H6C H 0 0 N N N -4.172 9.411  9.389  -1.088 -3.705 3.485  H6C2 AZF 21 
AZF H6   H6   H 0 1 N N N -3.099 7.423  8.781  -1.352 -4.878 1.294  H6   AZF 22 
# 
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 
AZF O4 C4   SING N N 1  
AZF O4 H4   SING N N 2  
AZF C4 C3   SING N N 3  
AZF C4 C5   SING N N 4  
AZF C4 HA   SING N N 5  
AZF C3 O3   SING N N 6  
AZF C3 C2   SING N N 7  
AZF C3 H3   SING N N 8  
AZF O3 HB   SING N N 9  
AZF C2 N    SING N N 10 
AZF C2 H2C1 SING N N 11 
AZF C2 H2C2 SING N N 12 
AZF N  N2   SING N N 13 
AZF N  H    SING N N 14 
AZF C5 C6   SING N N 15 
AZF C5 N2   SING N N 16 
AZF C5 H5   SING N N 17 
AZF C6 O6   SING N N 18 
AZF C6 H6C1 SING N N 19 
AZF C6 H6C2 SING N N 20 
AZF O6 H6   SING N N 21 
AZF N2 H2   SING N N 22 
# 
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 
AZF SMILES           ACDLabs              10.04 "OC1C(NNCC1O)CO"                                                          
AZF SMILES_CANONICAL CACTVS               3.341 "OC[C@H]1NNC[C@@H](O)[C@@H]1O"                                            
AZF SMILES           CACTVS               3.341 "OC[CH]1NNC[CH](O)[CH]1O"                                                 
AZF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H](NN1)CO)O)O"                                         
AZF SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(C(NN1)CO)O)O"                                                      
AZF InChI            InChI                1.03  "InChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5-/m1/s1" 
AZF InChIKey         InChI                1.03  PPPMSBCQTLJPKM-UOWFLXDJSA-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 
AZF "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4R,5R)-3-(hydroxymethyl)hexahydropyridazine-4,5-diol" 
AZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4R,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AZF "Create component"  2006-10-08 RCSB 
AZF "Modify descriptor" 2011-06-04 RCSB 
# 
