data_NHV
# 
_chem_comp.id                                    NHV 
_chem_comp.name                                  (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C15 H20 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-02-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        306.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VOT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NHV O6B  O6B  O 0 1 N N N 27.500 50.085 -3.594 27.500 50.085 -3.594 O6B  NHV 1  
NHV C6B  C6B  C 0 1 N N N 26.419 49.729 -2.749 26.419 49.729 -2.749 C6B  NHV 2  
NHV C5B  C5B  C 0 1 N N R 26.751 48.429 -1.985 26.751 48.429 -1.985 C5B  NHV 3  
NHV C4B  C4B  C 0 1 N N R 27.836 48.649 -0.900 27.836 48.649 -0.900 C4B  NHV 4  
NHV O4B  O4B  O 0 1 N N N 27.480 49.783 -0.106 27.480 49.783 -0.106 O4B  NHV 5  
NHV C3B  C3B  C 0 1 N N S 28.054 47.409 0.007  28.054 47.409 0.007  C3B  NHV 6  
NHV O3B  O3B  O 0 1 N N N 29.429 47.332 0.403  29.429 47.332 0.403  O3B  NHV 7  
NHV O2B  O2B  O 0 1 N N N 28.226 44.868 -0.293 28.226 44.868 -0.293 O2B  NHV 8  
NHV N1B  N1B  N 1 1 Y N N 27.330 47.336 -2.795 27.330 47.336 -2.795 N1B  NHV 9  
NHV C8B  C8B  C 0 1 Y N N 27.654 47.272 -4.102 27.654 47.272 -4.102 C8B  NHV 10 
NHV C7B  C7B  C 0 1 Y N N 28.339 46.080 -4.256 28.339 46.080 -4.256 C7B  NHV 11 
NHV N2B  N2B  N 0 1 Y N N 28.338 45.413 -3.068 28.338 45.413 -3.068 N2B  NHV 12 
NHV C1B  C1B  C 0 1 Y N N 27.757 46.251 -2.183 27.757 46.251 -2.183 C1B  NHV 13 
NHV C7   C7   C 0 1 N N N 28.868 45.562 -5.553 28.868 45.562 -5.553 C7   NHV 14 
NHV N1   N1   N 0 1 N N N 30.318 45.701 -5.629 30.318 45.701 -5.629 N1   NHV 15 
NHV C1   C1   C 0 1 Y N N 30.983 46.887 -5.850 30.983 46.887 -5.850 C1   NHV 16 
NHV C6   C6   C 0 1 Y N N 30.326 48.027 -6.337 30.326 48.027 -6.337 C6   NHV 17 
NHV C5   C5   C 0 1 Y N N 31.059 49.225 -6.547 31.059 49.225 -6.547 C5   NHV 18 
NHV C4   C4   C 0 1 Y N N 32.439 49.311 -6.279 32.439 49.311 -6.279 C4   NHV 19 
NHV C3   C3   C 0 1 Y N N 33.112 48.169 -5.796 33.112 48.169 -5.796 C3   NHV 20 
NHV C2   C2   C 0 1 Y N N 32.375 46.978 -5.594 32.375 46.978 -5.594 C2   NHV 21 
NHV C20  C20  C 0 1 N N R 27.603 46.109 -0.684 27.603 46.109 -0.684 C20  NHV 22 
NHV H6B  H6B  H 0 1 N N N 27.190 50.165 -4.489 27.190 50.165 -4.489 H6B  NHV 23 
NHV H6B1 1H6B H 0 0 N N N 26.240 50.539 -2.027 26.240 50.539 -2.027 H6B1 NHV 24 
NHV H6B2 2H6B H 0 0 N N N 25.520 49.568 -3.362 25.520 49.568 -3.362 H6B2 NHV 25 
NHV H5B  H5B  H 0 1 N N N 25.759 48.152 -1.597 25.760 48.152 -1.597 H5B  NHV 26 
NHV H4B  H4B  H 0 1 N N N 28.790 48.823 -1.419 28.790 48.823 -1.419 H4B  NHV 27 
NHV HA   HA   H 0 1 N N N 27.401 49.521 0.804  27.401 49.521 0.804  HA   NHV 28 
NHV H3B  H3B  H 0 1 N N N 27.430 47.526 0.905  27.430 47.526 0.905  H3B  NHV 29 
NHV HB   HB   H 0 1 N N N 29.981 47.315 -0.370 29.981 47.315 -0.370 HB   NHV 30 
NHV H20  H20  H 0 1 N N N 26.562 46.011 -0.343 26.562 46.011 -0.343 H20  NHV 31 
NHV H2B  H2B  H 0 1 N N N 28.363 44.326 -1.061 28.363 44.326 -1.061 H2B  NHV 32 
NHV H8B  H8B  H 0 1 N N N 27.427 47.999 -4.868 27.427 47.999 -4.868 H8B  NHV 33 
NHV HC   HC   H 0 1 N N N 28.693 44.495 -2.889 28.693 44.495 -2.889 HC   NHV 34 
NHV H7C1 1H7C H 0 0 N N N 28.608 44.497 -5.643 28.608 44.497 -5.643 H7C1 NHV 35 
NHV H7C2 2H7C H 0 0 N N N 28.420 46.147 -6.370 28.420 46.147 -6.370 H7C2 NHV 36 
NHV H1   H1   H 0 1 N N N 30.649 45.387 -4.739 30.649 45.387 -4.739 H1   NHV 37 
NHV H6   H6   H 0 1 N N N 29.268 47.994 -6.551 29.268 47.994 -6.551 H6   NHV 38 
NHV H2   H2   H 0 1 N N N 32.893 46.103 -5.230 32.893 46.103 -5.230 H2   NHV 39 
NHV H5   H5   H 0 1 N N N 30.543 50.096 -6.923 30.543 50.096 -6.923 H5   NHV 40 
NHV H4   H4   H 0 1 N N N 32.973 50.236 -6.441 32.973 50.236 -6.440 H4   NHV 41 
NHV H3   H3   H 0 1 N N N 34.170 48.203 -5.584 34.171 48.203 -5.584 H3   NHV 42 
# 
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 
NHV O6B C6B  SING N N 1  
NHV C6B C5B  SING N N 2  
NHV C5B C4B  SING N N 3  
NHV C5B N1B  SING N N 4  
NHV C4B O4B  SING N N 5  
NHV C4B C3B  SING N N 6  
NHV C3B O3B  SING N N 7  
NHV C3B C20  SING N N 8  
NHV O2B C20  SING N N 9  
NHV N1B C8B  SING N N 10 
NHV N1B C1B  DOUB N N 11 
NHV C8B C7B  DOUB N N 12 
NHV C7B N2B  SING N N 13 
NHV C7B C7   SING N N 14 
NHV N2B C1B  SING N N 15 
NHV C1B C20  SING N N 16 
NHV C7  N1   SING N N 17 
NHV N1  C1   SING N N 18 
NHV C1  C6   SING Y N 19 
NHV C1  C2   DOUB Y N 20 
NHV C6  C5   DOUB Y N 21 
NHV C5  C4   SING N N 22 
NHV C4  C3   DOUB Y N 23 
NHV C3  C2   SING N N 24 
NHV O6B H6B  SING Y N 25 
NHV C6B H6B1 SING N N 26 
NHV C6B H6B2 SING N N 27 
NHV C5B H5B  SING N N 28 
NHV C4B H4B  SING N N 29 
NHV O4B HA   SING N N 30 
NHV C3B H3B  SING N N 31 
NHV O3B HB   SING N N 32 
NHV C20 H20  SING Y N 33 
NHV O2B H2B  SING Y N 34 
NHV C8B H8B  SING Y N 35 
NHV N2B HC   SING N N 36 
NHV C7  H7C1 SING Y N 37 
NHV C7  H7C2 SING N N 38 
NHV N1  H1   SING Y N 39 
NHV C6  H6   SING N N 40 
NHV C2  H2   SING Y N 41 
NHV C5  H5   SING N N 42 
NHV C4  H4   SING N N 43 
NHV C3  H3   SING N N 44 
# 
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 
NHV SMILES           ACDLabs              10.04 OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccccc3                                                                                                                             
NHV InChI            InChI                1.02b InChI=1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/t11-,12-,13+,14+/m1/s1/fC15H20N3O4/h17H/q+1 
NHV InChIKey         InChI                1.02b ADKWVGPRAQKVKB-NGFUCURXDY                                                                                                                                         
NHV SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH]c(CNc3ccccc3)c[n+]12                                                                                                      
NHV SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(CNc3ccccc3)c[n+]12                                                                                                            
NHV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCc2c[n+]3c([nH]2)[C@H]([C@H]([C@@H]([C@H]3CO)O)O)O                                                                                                     
NHV SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCc2c[n+]3c([nH]2)C(C(C(C3CO)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 
NHV "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium 
NHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6R,7S,8R)-5-(hydroxymethyl)-2-(phenylazanylmethyl)-5,6,7,8-tetrahydro-1H-imidazo[2,1-f]pyridin-4-ium-6,7,8-triol       
# 
