data_PA4
# 
_chem_comp.id                                    PA4 
_chem_comp.name                                  "PAROMOMYCIN (RING 4)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 N2 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                   OBS 
_chem_comp.pdbx_replaced_by                      IDG 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        178.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PA4 
_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 
PA4 C1   C1   C 0 1 N N S 2.495  2.699  36.017 -1.393 0.093  0.263  C1   PA4 1  
PA4 O1   O1   O 0 1 N N N 3.212  3.837  36.492 -1.463 1.520  0.222  O1   PA4 2  
PA4 C2   C2   C 0 1 N N R 3.467  1.762  35.247 -1.241 -0.454 -1.159 C2   PA4 3  
PA4 O2   O2   O 0 1 N N N 2.696  0.846  34.473 -1.312 -1.881 -1.139 O2   PA4 4  
PA4 C3   C3   C 0 1 N N R 4.464  0.952  36.139 0.120  -0.015 -1.709 C3   PA4 5  
PA4 N3   N3   N 0 1 N N N 5.662  1.766  36.441 0.141  1.445  -1.867 N3   PA4 6  
PA4 C4   C4   C 0 1 N N S 3.778  0.397  37.415 1.215  -0.439 -0.727 C4   PA4 7  
PA4 O4   O4   O 0 1 N N N 4.697  -0.175 38.378 2.491  -0.061 -1.248 O4   PA4 8  
PA4 C5   C5   C 0 1 N N S 1.858  1.932  37.203 -0.185 -0.340 1.096  C5   PA4 9  
PA4 O5   O5   O 0 1 N N N 2.939  1.429  38.035 1.008  0.198  0.531  O5   PA4 10 
PA4 C6   C6   C 0 1 N N N 0.871  2.775  38.032 -0.345 0.171  2.529  C6   PA4 11 
PA4 N6   N6   N 0 1 N N N 0.241  2.006  39.123 0.812  -0.246 3.331  N6   PA4 12 
PA4 H1   H1   H 0 1 N N N 1.704  3.054  35.331 -2.304 -0.303 0.711  H1   PA4 13 
PA4 HO1  HO1  H 0 1 N N N 3.894  3.496  37.075 -2.233 1.746  -0.316 HO1  PA4 14 
PA4 H2   H2   H 0 1 N N N 4.035  2.385  34.538 -2.035 -0.057 -1.791 H2   PA4 15 
PA4 HO2  HO2  H 0 1 N N N 2.134  1.383  33.911 -1.199 -2.179 -2.052 HO2  PA4 16 
PA4 H3   H3   H 0 1 N N N 4.783  0.066  35.566 0.293  -0.489 -2.675 H3   PA4 17 
PA4 HN31 1HN3 H 0 0 N N N 6.347  1.205  36.959 1.054  1.685  -2.223 HN31 PA4 18 
PA4 HN32 2HN3 H 0 0 N N N 6.131  2.038  35.570 -0.520 1.667  -2.595 HN32 PA4 19 
PA4 H4   H4   H 0 1 N N N 3.162  -0.447 37.096 1.184  -1.521 -0.595 H4   PA4 20 
PA4 HO4  HO4  H 0 1 N N N 4.276  -0.514 39.159 3.152  -0.349 -0.604 HO4  PA4 21 
PA4 H5   H5   H 0 1 N N N 1.289  1.078  36.789 -0.123 -1.428 1.105  H5   PA4 22 
PA4 H61  1H6  H 0 1 N N N 1.395  3.645  38.455 -1.255 -0.241 2.963  H61  PA4 23 
PA4 H62  2H6  H 0 1 N N N 0.077  3.183  37.380 -0.407 1.259  2.521  H62  PA4 24 
PA4 HN61 1HN6 H 0 0 N N N -0.309 1.232  38.735 0.664  0.110  4.263  HN61 PA4 25 
PA4 HN62 2HN6 H 0 0 N N N -0.430 2.596  39.627 0.771  -1.252 3.397  HN62 PA4 26 
# 
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 
PA4 C1 O1   SING N N 1  
PA4 C1 C2   SING N N 2  
PA4 C1 C5   SING N N 3  
PA4 C1 H1   SING N N 4  
PA4 O1 HO1  SING N N 5  
PA4 C2 O2   SING N N 6  
PA4 C2 C3   SING N N 7  
PA4 C2 H2   SING N N 8  
PA4 O2 HO2  SING N N 9  
PA4 C3 N3   SING N N 10 
PA4 C3 C4   SING N N 11 
PA4 C3 H3   SING N N 12 
PA4 N3 HN31 SING N N 13 
PA4 N3 HN32 SING N N 14 
PA4 C4 O4   SING N N 15 
PA4 C4 O5   SING N N 16 
PA4 C4 H4   SING N N 17 
PA4 O4 HO4  SING N N 18 
PA4 C5 O5   SING N N 19 
PA4 C5 C6   SING N N 20 
PA4 C5 H5   SING N N 21 
PA4 C6 N6   SING N N 22 
PA4 C6 H61  SING N N 23 
PA4 C6 H62  SING N N 24 
PA4 N6 HN61 SING N N 25 
PA4 N6 HN62 SING N N 26 
# 
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 
PA4 SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1N)CN                                                                     
PA4 InChI            InChI                1.02b InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+,6-/m0/s1 
PA4 InChIKey         InChI                1.02b SQTHUUHOUPJYLK-BSQWINAVBJ                                                                
PA4 SMILES_CANONICAL CACTVS               3.341 NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O                                              
PA4 SMILES           CACTVS               3.341 NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O                                                      
PA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N                                            
PA4 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)N)O)O)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 
PA4 "SYSTEMATIC NAME" ACDLabs              10.04 2,6-diamino-2,6-dideoxy-beta-L-idopyranose                
PA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol 
# 
