data_NEB
# 
_chem_comp.id                                    NEB 
_chem_comp.name                                  2-DEOXY-D-STREPTAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        163.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NEB 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NEB C1  C1  C 0 1 N N R -2.783 1.981  -1.314 1.190  -1.085 -0.330 C1  NEB 1  
NEB N1  N1  N 1 1 N N N -3.009 3.432  -1.506 2.340  -1.875 0.130  N1  NEB 2  
NEB C2  C2  C 0 1 N N N -3.942 1.372  -0.533 -0.106 -1.741 0.152  C2  NEB 3  
NEB C3  C3  C 0 1 N N S -3.722 -0.120 -0.326 -1.303 -0.918 -0.327 C3  NEB 4  
NEB N3  N3  N 0 1 N N N -4.859 -0.639 0.421  -2.547 -1.549 0.136  N3  NEB 5  
NEB C4  C4  C 0 1 N N R -2.419 -0.350 0.436  -1.208 0.499  0.242  C4  NEB 6  
NEB O4  O4  O 0 1 N N N -2.204 -1.765 0.603  -2.327 1.267  -0.205 O4  NEB 7  
NEB C5  C5  C 0 1 N N S -1.231 0.261  -0.320 0.087  1.156  -0.240 C5  NEB 8  
NEB O5  O5  O 0 1 N N N -0.037 0.119  0.473  0.176  2.479  0.291  O5  NEB 9  
NEB C6  C6  C 0 1 N N S -1.452 1.745  -0.602 1.285  0.333  0.239  C6  NEB 10 
NEB O6  O6  O 0 1 N N N -0.390 2.238  -1.408 2.495  0.946  -0.211 O6  NEB 11 
NEB H1  H1  H 0 1 N N N -2.669 1.521  -2.294 1.191  -1.040 -1.419 H1  NEB 12 
NEB H11 1H1 H 0 1 N N N -2.173 3.827  -1.986 ?      ?      ?      H11 NEB 13 
NEB H12 2H1 H 0 1 N N N -3.849 3.555  -2.105 3.167  -1.407 -0.209 H12 NEB 14 
NEB H13 3H1 H 0 1 N N N -3.142 3.914  -0.592 2.357  -1.803 1.136  H13 NEB 15 
NEB H21 1H2 H 0 1 N N N -4.881 1.546  -1.061 -0.173 -2.751 -0.253 H21 NEB 16 
NEB H22 2H2 H 0 1 N N N -4.026 1.863  0.448  -0.107 -1.786 1.241  H22 NEB 17 
NEB H3  H3  H 0 1 N N N -3.678 -0.655 -1.284 -1.302 -0.874 -1.416 H3  NEB 18 
NEB H31 1H3 H 0 1 N N N -5.691 -0.555 -0.133 -3.337 -1.006 -0.180 H31 NEB 19 
NEB H32 2H3 H 0 1 N N N -4.966 -0.090 1.248  -2.610 -2.484 -0.239 H32 NEB 20 
NEB H4  H4  H 0 1 N N N -2.514 0.147  1.410  -1.210 0.454  1.331  H4  NEB 21 
NEB HO4 HO4 H 0 1 N N N -1.393 -1.908 1.077  -2.228 2.151  0.175  HO4 NEB 22 
NEB H5  H5  H 0 1 N N N -1.180 -0.242 -1.300 0.089  1.200  -1.329 H5  NEB 23 
NEB HO5 HO5 H 0 1 N N N 0.698  0.497  0.005  1.004  2.856  -0.036 HO5 NEB 24 
NEB H6  H6  H 0 1 N N N -1.399 2.248  0.358  1.283  0.288  1.328  H6  NEB 25 
NEB HO6 HO6 H 0 1 N N N 0.457  2.054  -0.992 2.515  1.835  0.169  HO6 NEB 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 
NEB C1 N1  SING N N 1  
NEB C1 C2  SING N N 2  
NEB C1 C6  SING N N 3  
NEB C1 H1  SING N N 4  
NEB N1 H11 SING N N 5  
NEB N1 H12 SING N N 6  
NEB N1 H13 SING N N 7  
NEB C2 C3  SING N N 8  
NEB C2 H21 SING N N 9  
NEB C2 H22 SING N N 10 
NEB C3 N3  SING N N 11 
NEB C3 C4  SING N N 12 
NEB C3 H3  SING N N 13 
NEB N3 H31 SING N N 14 
NEB N3 H32 SING N N 15 
NEB C4 O4  SING N N 16 
NEB C4 C5  SING N N 17 
NEB C4 H4  SING N N 18 
NEB O4 HO4 SING N N 19 
NEB C5 O5  SING N N 20 
NEB C5 C6  SING N N 21 
NEB C5 H5  SING N N 22 
NEB O5 HO5 SING N N 23 
NEB C6 O6  SING N N 24 
NEB C6 H6  SING N N 25 
NEB O6 HO6 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 
NEB SMILES           ACDLabs              10.04 OC1C(N)CC(C(O)C1O)[NH3+]                                                                                     
NEB InChI            InChI                1.02b InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+1/t2-,3+,4+,5-,6-/fC6H15N2O3/h7H/q+1/m1/s1 
NEB InChIKey         InChI                1.02b DTFAJAKTSMLKAT-MBQJINJFDU                                                                                    
NEB SMILES_CANONICAL CACTVS               3.341 N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O                                                              
NEB SMILES           CACTVS               3.341 N[CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O                                                                      
NEB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O)O)O)[NH3+]                                                             
NEB SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(C1N)O)O)O)[NH3+]                                                                                   
# 
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 
NEB "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S,3R,4R,5S)-5-amino-2,3,4-trihydroxycyclohexanaminium    
NEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxy-cyclohexyl]azanium 
# 
