data_FHN # _chem_comp.id FHN _chem_comp.name "(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-10-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 194.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHN _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 2WVT _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 FHN O2 O2 O 0 1 N N N -34.102 10.902 -32.229 2.671 0.985 0.632 O2 FHN 1 FHN C2 C2 C 0 1 N N R -33.422 9.722 -31.886 1.269 0.708 0.655 C2 FHN 2 FHN C3 C3 C 0 1 N N N -31.925 9.991 -31.713 0.620 1.250 -0.622 C3 FHN 3 FHN O3 O3 O 0 1 N N N -31.413 10.599 -32.926 0.759 2.672 -0.661 O3 FHN 4 FHN C4 C4 C 0 1 N N R -31.220 8.707 -31.390 -0.866 0.880 -0.624 C4 FHN 5 FHN O4 O4 O 0 1 N N N -31.370 7.771 -32.470 -1.516 1.511 0.481 O4 FHN 6 FHN C5 C5 C 0 1 N N S -31.804 8.092 -30.111 -1.008 -0.638 -0.501 C5 FHN 7 FHN C7 C7 C 0 1 N N N -31.134 6.747 -29.771 -2.491 -1.013 -0.503 C7 FHN 8 FHN O7 O7 O 0 1 N N N -31.757 6.334 -28.558 -3.166 -0.292 0.529 O7 FHN 9 FHN N N N 1 1 N N N -33.237 7.882 -30.236 -0.391 -1.092 0.751 N FHN 10 FHN C1 C1 C 0 1 N N S -34.015 9.099 -30.602 1.048 -0.804 0.730 C1 FHN 11 FHN C6 C6 C 0 1 N N N -34.180 10.061 -29.411 1.683 -1.473 -0.490 C6 FHN 12 FHN O6 O6 O 0 1 N N N -34.825 9.301 -28.361 1.513 -2.889 -0.400 O6 FHN 13 FHN H2 H2 H 0 1 N N N -34.256 11.418 -31.447 2.885 1.926 0.581 H2 FHN 14 FHN HA HA H 0 1 N N N -33.551 9.002 -32.708 0.818 1.186 1.524 HA FHN 15 FHN H3 H3 H 0 1 N N N -31.749 10.687 -30.879 1.108 0.812 -1.493 H3 FHN 16 FHN H1 H1 H 0 1 N N N -35.052 8.825 -30.846 1.509 -1.194 1.638 H1 FHN 17 FHN HB HB H 0 1 N N N -31.301 11.533 -32.790 0.369 3.083 -1.445 HB FHN 18 FHN H4 H4 H 0 1 N N N -30.152 8.926 -31.241 -1.323 1.215 -1.555 H4 FHN 19 FHN HC HC H 0 1 N N N -31.403 8.241 -33.295 -1.463 2.477 0.470 HC FHN 20 FHN H5 H5 H 0 1 N N N -31.606 8.808 -29.300 -0.511 -1.119 -1.344 H5 FHN 21 FHN H71C H71C H 0 0 N N N -31.295 6.010 -30.571 -2.929 -0.760 -1.469 H71C FHN 22 FHN H72C H72C H 0 0 N N N -30.043 6.840 -29.667 -2.596 -2.084 -0.327 H72C FHN 23 FHN HN1 HN1 H 0 1 N N N -33.384 7.199 -30.952 -0.818 -0.610 1.528 HN1 FHN 24 FHN HN2 HN2 H 0 1 N N N -33.563 7.595 -29.335 -0.533 -2.085 0.855 HN2 FHN 25 FHN H7 H7 H 0 1 N N N -31.099 6.242 -27.879 -4.113 -0.481 0.587 H7 FHN 26 FHN H61C H61C H 0 0 N N N -33.200 10.430 -29.074 1.202 -1.107 -1.397 H61C FHN 27 FHN H62C H62C H 0 0 N N N -34.777 10.941 -29.690 2.747 -1.237 -0.522 H62C FHN 28 FHN H6 H6 H 0 1 N N N -34.966 8.409 -28.656 1.892 -3.379 -1.142 H6 FHN 29 # 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 FHN O2 C2 SING N N 1 FHN C2 C3 SING N N 2 FHN C2 C1 SING N N 3 FHN C3 O3 SING N N 4 FHN C3 C4 SING N N 5 FHN C4 O4 SING N N 6 FHN C4 C5 SING N N 7 FHN C5 C7 SING N N 8 FHN C5 N SING N N 9 FHN C7 O7 SING N N 10 FHN N C1 SING N N 11 FHN C1 C6 SING N N 12 FHN C6 O6 SING N N 13 FHN O2 H2 SING N N 14 FHN C2 HA SING N N 15 FHN C3 H3 SING N N 16 FHN C1 H1 SING N N 17 FHN O3 HB SING N N 18 FHN C4 H4 SING N N 19 FHN O4 HC SING N N 20 FHN C5 H5 SING N N 21 FHN C7 H71C SING N N 22 FHN C7 H72C SING N N 23 FHN N HN1 SING N N 24 FHN N HN2 SING N N 25 FHN O7 H7 SING N N 26 FHN C6 H61C SING N N 27 FHN C6 H62C SING N N 28 FHN O6 H6 SING N N 29 # 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 FHN SMILES ACDLabs 10.04 "OC1C(CO)[NH2+]C(C(O)C1O)CO" FHN SMILES_CANONICAL CACTVS 3.352 "OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" FHN SMILES CACTVS 3.352 "OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O" FHN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O" FHN SMILES "OpenEye OEToolkits" 1.6.1 "C(C1C(C(C(C([NH2+]1)CO)O)O)O)O" FHN InChI InChI 1.03 "InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1" FHN InChIKey InChI 1.03 CLVUFWXGNIFGNC-UNTFVMJOSA-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 FHN "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium" FHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidin-1-ium-3,4,5-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 FHN "Create component" 2009-10-20 EBI FHN "Modify descriptor" 2011-06-04 RCSB #