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 2011-06-04 _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 Y N 10 NHV N1B C1B DOUB Y N 11 NHV C8B C7B DOUB Y N 12 NHV C7B N2B SING Y N 13 NHV C7B C7 SING N N 14 NHV N2B C1B SING Y 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 Y N 22 NHV C4 C3 DOUB Y N 23 NHV C3 C2 SING Y N 24 NHV O6B H6B SING N 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 N N 33 NHV O2B H2B SING N N 34 NHV C8B H8B SING N N 35 NHV N2B HC SING N N 36 NHV C7 H7C1 SING N N 37 NHV C7 H7C2 SING N N 38 NHV N1 H1 SING N N 39 NHV C6 H6 SING N N 40 NHV C2 H2 SING N 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 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" NHV InChI InChI 1.03 "InChI=1S/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" NHV InChIKey InChI 1.03 ADKWVGPRAQKVKB-MQYQWHSLSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NHV "Create component" 2008-02-20 EBI NHV "Modify aromatic_flag" 2011-06-04 RCSB NHV "Modify descriptor" 2011-06-04 RCSB #