data_MVL
# 
_chem_comp.id                                    MVL 
_chem_comp.name                                  (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-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                               "C8 H13 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Mannoimidazole 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-01-25 
_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                        201.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MVL 
_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        2VMF 
_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 
MVL C1   C1   C 0 1 Y N N 27.310 45.740 -1.839 27.310 45.740 -1.839 C1   MVL 1  
MVL N10  N10  N 1 1 Y N N 26.868 46.843 -2.416 26.868 46.843 -2.416 N10  MVL 2  
MVL C3   C3   C 0 1 N N S 27.798 46.818 0.306  27.798 46.818 0.306  C3   MVL 3  
MVL C4   C4   C 0 1 N N R 27.520 48.123 -0.496 27.520 48.123 -0.496 C4   MVL 4  
MVL C5   C5   C 0 1 N N R 26.445 47.968 -1.569 26.445 47.968 -1.569 C5   MVL 5  
MVL C6   C6   C 0 1 N N N 26.124 49.241 -2.354 26.124 49.241 -2.354 C6   MVL 6  
MVL C7   C7   C 0 1 Y N N 27.612 45.584 -4.000 27.612 45.584 -4.000 C7   MVL 7  
MVL C8   C8   C 0 1 Y N N 27.156 46.831 -3.752 27.156 46.831 -3.752 C8   MVL 8  
MVL N1   N1   N 0 1 Y N N 27.746 44.939 -2.821 27.746 44.939 -2.821 N1   MVL 9  
MVL O3   O3   O 0 1 N N N 29.206 46.659 0.477  29.206 46.659 0.477  O3   MVL 10 
MVL O2   O2   O 0 1 N N N 27.979 44.363 0.013  27.979 44.363 0.013  O2   MVL 11 
MVL O4   O4   O 0 1 N N N 27.123 49.202 0.364  27.123 49.202 0.364  O4   MVL 12 
MVL C2   C2   C 0 1 N N R 27.264 45.536 -0.363 27.264 45.536 -0.363 C2   MVL 13 
MVL O6   O6   O 0 1 N N N 27.189 49.594 -3.224 27.189 49.594 -3.224 O6   MVL 14 
MVL H1   H1   H 0 1 N N N 28.111 44.016 -2.701 28.111 44.016 -2.701 H1   MVL 15 
MVL H2   H2   H 0 1 N N N 26.233 45.366 -0.020 26.233 45.366 -0.020 H2   MVL 16 
MVL H5   H5   H 0 1 N N N 25.477 47.759 -1.090 25.477 47.759 -1.090 H5   MVL 17 
MVL H8   H8   H 0 1 N N N 27.043 47.642 -4.456 27.044 47.642 -4.456 H8   MVL 18 
MVL H3   H3   H 0 1 N N N 27.266 46.939 1.261  27.266 46.939 1.261  H3   MVL 19 
MVL H4   H4   H 0 1 N N N 28.478 48.348 -0.987 28.478 48.348 -0.987 H4   MVL 20 
MVL HA   HA   H 0 1 N N N 29.627 46.624 -0.374 29.627 46.624 -0.374 HA   MVL 21 
MVL HB   HB   H 0 1 N N N 27.035 48.882 1.254  27.035 48.882 1.254  HB   MVL 22 
MVL H6C1 1H6C H 0 0 N N N 25.217 49.070 -2.953 25.217 49.070 -2.953 H6C1 MVL 23 
MVL H6C2 2H6C H 0 0 N N N 25.973 50.062 -1.638 25.973 50.062 -1.638 H6C2 MVL 24 
MVL H6   H6   H 0 1 N N N 26.860 49.673 -4.112 26.860 49.673 -4.112 H6   MVL 25 
MVL H7   H7   H 0 1 N N N 27.832 45.173 -4.974 27.832 45.173 -4.974 H7   MVL 26 
MVL HC   HC   H 0 1 N N N 28.138 43.828 -0.756 28.138 43.828 -0.756 HC   MVL 27 
# 
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 
MVL C1  N10  DOUB Y N 1  
MVL C1  N1   SING Y N 2  
MVL C1  C2   SING N N 3  
MVL N10 C5   SING N N 4  
MVL N10 C8   SING Y N 5  
MVL C3  C4   SING N N 6  
MVL C3  O3   SING N N 7  
MVL C3  C2   SING N N 8  
MVL C4  C5   SING N N 9  
MVL C4  O4   SING N N 10 
MVL C5  C6   SING N N 11 
MVL C6  O6   SING N N 12 
MVL C7  C8   DOUB N N 13 
MVL C7  N1   SING N N 14 
MVL O2  C2   SING N N 15 
MVL N1  H1   SING N N 16 
MVL C2  H2   SING N N 17 
MVL C5  H5   SING Y N 18 
MVL C8  H8   SING Y N 19 
MVL C3  H3   SING N N 20 
MVL C4  H4   SING N N 21 
MVL O3  HA   SING N N 22 
MVL O4  HB   SING N N 23 
MVL C6  H6C1 SING N N 24 
MVL C6  H6C2 SING N N 25 
MVL O6  H6   SING N N 26 
MVL C7  H7   SING N N 27 
MVL O2  HC   SING N N 28 
# 
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 
MVL SMILES           ACDLabs              10.04 OCC2[n+]1ccnc1C(O)C(O)C2O                                                                                             
MVL InChI            InChI                1.02b InChI=1/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/p+1/t4-,5-,6+,7+/m1/s1/fC8H13N2O4/h9H/q+1 
MVL InChIKey         InChI                1.02b RZRDQZQPTISYKY-YSSGUXBWDT                                                                                             
MVL SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH]cc[n+]12                                                                      
MVL SMILES           CACTVS               3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]cc[n+]12                                                                            
MVL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[n+]2c([nH]1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O                                                                     
MVL SMILES           "OpenEye OEToolkits" 1.5.0 c1c[n+]2c([nH]1)C(C(C(C2CO)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 
MVL "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium 
MVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R,6R,7S,8R)-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[2,1-f]pyridin-4-ium-6,7,8-triol      
# 
