data_PA2
# 
_chem_comp.id                                    PA2 
_chem_comp.name                                  "PAROMOMYCIN (RING 2)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O2" 
_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                        146.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PA2 
_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 
PA2 C1   C1   C 0 1 N N R 0.234  -5.603 41.991 -1.273 -0.311 -0.416 C1   PA2 1  
PA2 N1   N1   N 0 1 N N N -0.524 -6.518 41.118 -2.482 0.191  -1.082 N1   PA2 2  
PA2 C2   C2   C 0 1 N N S 1.002  -4.515 41.181 -0.034 0.235  -1.127 C2   PA2 3  
PA2 O2   O2   O 0 1 N N N 1.915  -5.124 40.271 -0.039 -0.193 -2.490 O2   PA2 4  
PA2 C3   C3   C 0 1 N N S 1.804  -3.570 42.123 1.224  -0.287 -0.432 C3   PA2 5  
PA2 O3   O3   O 0 1 N N N 2.358  -2.480 41.328 2.382  0.223  -1.097 O3   PA2 6  
PA2 C4   C4   C 0 1 N N N 0.911  -2.980 43.263 1.230  0.171  1.026  C4   PA2 7  
PA2 C5   C5   C 0 1 N N S 0.105  -4.076 44.031 -0.009 -0.375 1.737  C5   PA2 8  
PA2 N5   N5   N 0 1 N N N -0.804 -3.480 45.035 -0.003 0.065  3.139  N5   PA2 9  
PA2 C6   C6   C 0 1 N N N -0.710 -4.949 43.042 -1.268 0.147  1.043  C6   PA2 10 
PA2 H1   H1   H 0 1 N N N 1.001  -6.211 42.524 -1.263 -1.400 -0.454 H1   PA2 11 
PA2 HN11 1HN1 H 0 0 N N N -1.026 -7.230 41.648 -3.270 -0.193 -0.582 HN11 PA2 12 
PA2 HN12 2HN1 H 0 0 N N N 0.080  -6.941 40.413 -2.502 1.188  -0.933 HN12 PA2 13 
PA2 H2   H2   H 0 1 N N N 0.241  -3.920 40.622 -0.044 1.324  -1.089 H2   PA2 14 
PA2 HO2  HO2  H 0 1 N N N 2.383  -4.460 39.777 0.756  0.172  -2.901 HO2  PA2 15 
PA2 H3   H3   H 0 1 N N N 2.614  -4.164 42.606 1.234  -1.376 -0.471 H3   PA2 16 
PA2 HO3  HO3  H 0 1 N N N 2.847  -1.903 41.902 3.151  -0.129 -0.629 HO3  PA2 17 
PA2 H41  1H4  H 0 1 N N N 1.517  -2.364 43.967 1.220  1.260  1.065  H41  PA2 18 
PA2 H42  2H4  H 0 1 N N N 0.232  -2.188 42.868 2.127  -0.201 1.521  H42  PA2 19 
PA2 H5   H5   H 0 1 N N N 0.844  -4.717 44.565 0.001  -1.464 1.699  H5   PA2 20 
PA2 HN51 1HN5 H 0 0 N N N -1.330 -4.195 45.536 0.839  -0.300 3.555  HN51 PA2 21 
PA2 HN52 2HN5 H 0 0 N N N -1.424 -2.788 44.612 0.091  1.069  3.126  HN52 PA2 22 
PA2 H61  1H6  H 0 1 N N N -1.532 -4.371 42.559 -2.151 -0.241 1.550  H61  PA2 23 
PA2 H62  2H6  H 0 1 N N N -1.330 -5.708 43.572 -1.278 1.237  1.081  H62  PA2 24 
# 
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 
PA2 C1 N1   SING N N 1  
PA2 C1 C2   SING N N 2  
PA2 C1 C6   SING N N 3  
PA2 C1 H1   SING N N 4  
PA2 N1 HN11 SING N N 5  
PA2 N1 HN12 SING N N 6  
PA2 C2 O2   SING N N 7  
PA2 C2 C3   SING N N 8  
PA2 C2 H2   SING N N 9  
PA2 O2 HO2  SING N N 10 
PA2 C3 O3   SING N N 11 
PA2 C3 C4   SING N N 12 
PA2 C3 H3   SING N N 13 
PA2 O3 HO3  SING N N 14 
PA2 C4 C5   SING N N 15 
PA2 C4 H41  SING N N 16 
PA2 C4 H42  SING N N 17 
PA2 C5 N5   SING N N 18 
PA2 C5 C6   SING N N 19 
PA2 C5 H5   SING N N 20 
PA2 N5 HN51 SING N N 21 
PA2 N5 HN52 SING N N 22 
PA2 C6 H61  SING N N 23 
PA2 C6 H62  SING N N 24 
# 
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 
PA2 SMILES           ACDLabs              10.04 OC1CC(N)CC(N)C1O                                                                  
PA2 InChI            InChI                1.02b InChI=1/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6-/m0/s1 
PA2 InChIKey         InChI                1.02b QOLDZWBHLDQIJR-FSIIMWSLBP                                                         
PA2 SMILES_CANONICAL CACTVS               3.341 N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1                                              
PA2 SMILES           CACTVS               3.341 N[CH]1C[CH](N)[CH](O)[CH](O)C1                                                    
PA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H](C[C@@H]([C@H]([C@@H]1N)O)O)N                                             
PA2 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(CC(C(C1N)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 
PA2 "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol 
PA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol 
# 
