data_PA1
# 
_chem_comp.id                                    PA1 
_chem_comp.name                                  "PAROMOMYCIN (RING 1)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N O5" 
_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                        179.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PA1 
_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 
PA1 C1   C1   C 0 1 N N S 1.980  -0.879 43.999 1.564  0.223  0.505  C1   PA1 1  
PA1 O1   O1   O 0 1 N N N 1.764  -2.297 44.213 1.770  -1.188 0.422  O1   PA1 2  
PA1 C2   C2   C 0 1 N N R 3.316  -0.407 44.685 0.529  0.524  1.591  C2   PA1 3  
PA1 N2   N2   N 0 1 N N N 4.453  -1.352 44.535 1.026  0.047  2.889  N2   PA1 4  
PA1 C3   C3   C 0 1 N N R 3.131  -0.192 46.199 -0.780 -0.193 1.249  C3   PA1 5  
PA1 O3   O3   O 0 1 N N N 4.258  0.481  46.756 -1.802 0.195  2.169  O3   PA1 6  
PA1 C4   C4   C 0 1 N N S 1.858  0.617  46.490 -1.194 0.194  -0.174 C4   PA1 7  
PA1 O4   O4   O 0 1 N N N 1.727  0.843  47.890 -2.330 -0.576 -0.571 O4   PA1 8  
PA1 C5   C5   C 0 1 N N R 0.618  -0.077 45.884 -0.029 -0.081 -1.127 C5   PA1 9  
PA1 O5   O5   O 0 1 N N N 0.822  -0.127 44.456 1.098  0.707  -0.753 O5   PA1 10 
PA1 C6   C6   C 0 1 N N N -0.699 0.652  46.145 -0.447 0.274  -2.556 C6   PA1 11 
PA1 O6   O6   O 0 1 N N N -1.035 0.630  47.526 0.636  0.011  -3.449 O6   PA1 12 
PA1 H1   H1   H 0 1 N N N 2.009  -0.659 42.921 2.505  0.713  0.755  H1   PA1 13 
PA1 HO1  HO1  H 0 1 N N N 0.957  -2.581 43.799 2.427  -1.334 -0.271 HO1  PA1 14 
PA1 H2   H2   H 0 1 N N N 3.604  0.559  44.233 0.354  1.599  1.640  H2   PA1 15 
PA1 HN21 1HN2 H 0 0 N N N 5.282  -0.986 45.017 1.886  0.543  3.070  HN21 PA1 16 
PA1 HN22 2HN2 H 0 0 N N N 4.235  -2.242 44.998 0.363  0.355  3.584  HN22 PA1 17 
PA1 H3   H3   H 0 1 N N N 3.044  -1.188 46.649 -0.629 -1.271 1.304  H3   PA1 18 
PA1 HO3  HO3  H 0 1 N N N 4.298  1.336  46.320 -1.501 -0.067 3.049  HO3  PA1 19 
PA1 H4   H4   H 0 1 N N N 1.966  1.564  45.945 -1.446 1.255  -0.203 H4   PA1 20 
PA1 HO4  HO4  H 0 1 N N N 1.644  -0.026 48.291 -2.552 -0.304 -1.472 HO4  PA1 21 
PA1 H5   H5   H 0 1 N N N 0.519  -1.112 46.244 0.235  -1.137 -1.080 H5   PA1 22 
PA1 H61  1H6  H 0 1 N N N -1.503 0.179  45.555 -1.309 -0.327 -2.843 H61  PA1 23 
PA1 H62  2H6  H 0 1 N N N -0.639 1.691  45.797 -0.709 1.331  -2.605 H62  PA1 24 
PA1 HO6  HO6  H 0 1 N N N -1.106 -0.297 47.767 0.332  0.248  -4.335 HO6  PA1 25 
# 
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 
PA1 C1 O1   SING N N 1  
PA1 C1 C2   SING N N 2  
PA1 C1 O5   SING N N 3  
PA1 C1 H1   SING N N 4  
PA1 O1 HO1  SING N N 5  
PA1 C2 N2   SING N N 6  
PA1 C2 C3   SING N N 7  
PA1 C2 H2   SING N N 8  
PA1 N2 HN21 SING N N 9  
PA1 N2 HN22 SING N N 10 
PA1 C3 O3   SING N N 11 
PA1 C3 C4   SING N N 12 
PA1 C3 H3   SING N N 13 
PA1 O3 HO3  SING N N 14 
PA1 C4 O4   SING N N 15 
PA1 C4 C5   SING N N 16 
PA1 C4 H4   SING N N 17 
PA1 O4 HO4  SING N N 18 
PA1 C5 O5   SING N N 19 
PA1 C5 C6   SING N N 20 
PA1 C5 H5   SING N N 21 
PA1 C6 O6   SING N N 22 
PA1 C6 H61  SING N N 23 
PA1 C6 H62  SING N N 24 
PA1 O6 HO6  SING N N 25 
# 
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 
PA1 SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1N)CO                                                                  
PA1 InChI            InChI                1.02b InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1 
PA1 InChIKey         InChI                1.02b MSWZFWKMSRAUBD-UKFBFLRUBK                                                             
PA1 SMILES_CANONICAL CACTVS               3.341 N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                           
PA1 SMILES           CACTVS               3.341 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                   
PA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O                                        
PA1 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)N)O)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 
PA1 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-2-deoxy-alpha-D-glucopyranose                       
PA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol 
# 
