data_HDA
# 
_chem_comp.id                                    HDA 
_chem_comp.name                                  HADACIDIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        119.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HDA 
_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        1CG0 
_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 
HDA NA  NA  N 0 1 N N N -7.042 53.549 46.579 0.344  -0.286 0.792  NA  HDA 1  
HDA C   C   C 0 1 N N N -7.196 52.290 45.932 -0.768 -0.421 1.541  C   HDA 2  
HDA O   O   O 0 1 N N N -6.306 51.840 45.246 -0.827 0.096  2.637  O   HDA 3  
HDA OB  OB  O 0 1 N N N -5.846 53.755 47.304 1.443  0.458  1.284  OB  HDA 4  
HDA CB  CB  C 0 1 N N N -8.250 54.132 47.217 0.416  -0.912 -0.530 CB  HDA 5  
HDA CG  CG  C 0 1 N N N -8.436 55.603 46.894 -0.095 0.051  -1.569 CG  HDA 6  
HDA OD1 OD1 O 0 1 N N N -7.945 56.103 45.852 -0.481 1.148  -1.239 OD1 HDA 7  
HDA OD2 OD2 O 0 1 N N N -9.074 56.294 47.702 -0.123 -0.308 -2.862 OD2 HDA 8  
HDA HC  HC  H 0 1 N N N -8.067 51.614 45.964 -1.606 -0.989 1.166  HC  HDA 9  
HDA HOB HOB H 0 1 N N N -5.743 54.595 47.735 1.192  0.780  2.161  HOB HDA 10 
HDA HB1 1HB H 0 1 N N N -9.162 53.547 46.953 1.450  -1.171 -0.753 HB1 HDA 11 
HDA HB2 2HB H 0 1 N N N -8.239 53.963 48.319 -0.195 -1.814 -0.539 HB2 HDA 12 
HDA HOD HOD H 0 1 N N N -9.190 57.214 47.499 -0.452 0.310  -3.529 HOD HDA 13 
# 
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 
HDA NA  C   SING N N 1  
HDA NA  OB  SING N N 2  
HDA NA  CB  SING N N 3  
HDA C   O   DOUB N N 4  
HDA C   HC  SING N N 5  
HDA OB  HOB SING N N 6  
HDA CB  CG  SING N N 7  
HDA CB  HB1 SING N N 8  
HDA CB  HB2 SING N N 9  
HDA CG  OD1 DOUB N N 10 
HDA CG  OD2 SING N N 11 
HDA OD2 HOD SING N N 12 
# 
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 
HDA SMILES           ACDLabs              10.04 O=C(O)CN(O)C=O                                           
HDA InChI            InChI                1.02b InChI=1/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/f/h6H 
HDA InChIKey         InChI                1.02b URJHVPKUWOUENU-BRMMOCHJCP                                
HDA SMILES_CANONICAL CACTVS               3.341 ON(CC(O)=O)C=O                                           
HDA SMILES           CACTVS               3.341 ON(CC(O)=O)C=O                                           
HDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N(C=O)O                                         
HDA SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)O)N(C=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 
HDA "SYSTEMATIC NAME" ACDLabs              10.04 N-formyl-N-hydroxyglycine                  
HDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(hydroxy-methanoyl-amino)ethanoic acid" 
# 
