data_PA3
# 
_chem_comp.id                                    PA3 
_chem_comp.name                                  "PAROMOMYCIN (RING 3)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O3" 
_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                        118.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PA3 
_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        1PBR 
_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 
PA3 C1  C1  C 0 1 N N N 3.805 -2.264 41.291 -1.252 0.019  -1.100 C1  PA3 1  
PA3 C2  C2  C 0 1 N N R 4.258 -2.209 39.820 0.121  0.424  -1.679 C2  PA3 2  
PA3 O2  O2  O 0 1 N N N 5.628 -2.579 39.692 0.461  -0.401 -2.795 O2  PA3 3  
PA3 C3  C3  C 0 1 N N N 4.032 -0.713 39.554 1.105  0.187  -0.511 C3  PA3 4  
PA3 C4  C4  C 0 1 N N S 4.576 -0.072 40.820 0.209  -0.331 0.634  C4  PA3 5  
PA3 O4  O4  O 0 1 N N N 4.131 -0.969 41.826 -1.110 0.168  0.329  O4  PA3 6  
PA3 C5  C5  C 0 1 N N N 4.065 1.346  41.106 0.690  0.219  1.978  C5  PA3 7  
PA3 O5  O5  O 0 1 N N N 4.693 1.865  42.269 -0.171 -0.243 3.019  O5  PA3 8  
PA3 H11 1H1 H 0 1 N N N 2.736 -2.553 41.425 -2.032 0.682  -1.476 H11 PA3 9  
PA3 H12 2H1 H 0 1 N N N 4.239 -3.114 41.866 -1.479 -1.016 -1.352 H12 PA3 10 
PA3 H2  H2  H 0 1 N N N 3.730 -2.896 39.118 0.119  1.475  -1.970 H2  PA3 11 
PA3 HO2 HO2 H 0 1 N N N 5.907 -2.545 38.784 -0.184 -0.211 -3.490 HO2 PA3 12 
PA3 H31 1H3 H 0 1 N N N 4.477 -0.331 38.605 1.589  1.121  -0.225 H31 PA3 13 
PA3 H32 2H3 H 0 1 N N N 2.982 -0.434 39.299 1.849  -0.560 -0.784 H32 PA3 14 
PA3 H4  H4  H 0 1 N N N 5.679 0.070  40.751 0.207  -1.421 0.650  H4  PA3 15 
PA3 H51 1H5 H 0 1 N N N 4.191 2.020  40.227 0.675  1.308  1.950  H51 PA3 16 
PA3 H52 2H5 H 0 1 N N N 2.953 1.381  41.180 1.707  -0.124 2.168  H52 PA3 17 
PA3 HO5 HO5 H 0 1 N N N 4.376 2.743  42.446 0.165  0.125  3.846  HO5 PA3 18 
# 
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 
PA3 C1 C2  SING N N 1  
PA3 C1 O4  SING N N 2  
PA3 C1 H11 SING N N 3  
PA3 C1 H12 SING N N 4  
PA3 C2 O2  SING N N 5  
PA3 C2 C3  SING N N 6  
PA3 C2 H2  SING N N 7  
PA3 O2 HO2 SING N N 8  
PA3 C3 C4  SING N N 9  
PA3 C3 H31 SING N N 10 
PA3 C3 H32 SING N N 11 
PA3 C4 O4  SING N N 12 
PA3 C4 C5  SING N N 13 
PA3 C4 H4  SING N N 14 
PA3 C5 O5  SING N N 15 
PA3 C5 H51 SING N N 16 
PA3 C5 H52 SING N N 17 
PA3 O5 HO5 SING N N 18 
# 
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 
PA3 SMILES           ACDLabs              10.04 OCC1OCC(O)C1                                                
PA3 InChI            InChI                1.02b InChI=1/C5H10O3/c6-2-5-1-4(7)3-8-5/h4-7H,1-3H2/t4-,5+/m1/s1 
PA3 InChIKey         InChI                1.02b WDMXOLOBWMBITN-UHNVWZDZBL                                   
PA3 SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1C[C@@H](O)CO1                                      
PA3 SMILES           CACTVS               3.341 OC[CH]1C[CH](O)CO1                                          
PA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H](CO[C@@H]1CO)O                                       
PA3 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(COC1CO)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 
PA3 "SYSTEMATIC NAME" ACDLabs              10.04 1,4-anhydro-3-deoxy-D-erythro-pentitol 
PA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,5S)-5-(hydroxymethyl)oxolan-3-ol   
# 
