data_HSD # _chem_comp.id HSD _chem_comp.name "(1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-14 _chem_comp.pdbx_modified_date 2012-12-21 _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 175.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HSD _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 ? _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 HSD N1 N1 N 0 1 N N N 3.680 1.463 1.373 0.942 2.754 0.237 N1 HSD 1 HSD C1 C1 C 0 1 N N R 3.508 1.422 0.011 0.676 1.458 -0.400 C1 HSD 2 HSD C2 C2 C 0 1 N N N 2.069 1.232 0.151 -0.773 1.108 -0.229 C2 HSD 3 HSD C3 C3 C 0 1 N N N 1.435 0.038 0.059 -1.202 -0.073 0.084 C3 HSD 4 HSD C4 C4 C 0 1 N N N -0.012 -0.036 0.278 -2.690 -0.274 0.211 C4 HSD 5 HSD O1 O1 O 0 1 N N N -0.690 -0.328 -0.940 -3.362 0.959 -0.058 O1 HSD 6 HSD C5 C5 C 0 1 N N R 2.172 -1.210 -0.220 -0.309 -1.254 0.328 C5 HSD 7 HSD O2 O2 O 0 1 N N N 1.506 -1.976 -1.225 -0.869 -2.409 -0.301 O2 HSD 8 HSD C6 C6 C 0 1 N N S 3.644 -1.006 -0.693 1.084 -0.989 -0.246 C6 HSD 9 HSD O3 O3 O 0 1 N N N 4.425 -2.191 -0.585 1.990 -1.998 0.206 O3 HSD 10 HSD C7 C7 C 0 1 N N S 4.317 0.104 0.148 1.557 0.386 0.243 C7 HSD 11 HSD O4 O4 O 0 1 N N N 5.676 0.250 -0.257 2.919 0.590 -0.139 O4 HSD 12 HSD H1 H1 H 0 1 N N N 4.649 1.595 1.583 0.381 3.483 -0.177 H1 HSD 13 HSD H2 H2 H 0 1 N N N 3.150 2.221 1.753 0.793 2.705 1.234 H2 HSD 14 HSD H3 H3 H 0 1 N N N 3.900 2.205 -0.654 0.908 1.523 -1.463 H3 HSD 15 HSD H4 H4 H 0 1 N N N 1.465 2.106 0.342 -1.504 1.890 -0.375 H4 HSD 16 HSD H5 H5 H 0 1 N N N -0.227 -0.829 1.010 -3.017 -1.029 -0.504 H5 HSD 17 HSD H6 H6 H 0 1 N N N -0.368 0.929 0.667 -2.927 -0.604 1.222 H6 HSD 18 HSD H7 H7 H 0 1 N N N -1.625 -0.372 -0.780 -4.325 0.904 0.006 H7 HSD 19 HSD H8 H8 H 0 1 N N N 2.209 -1.800 0.708 -0.228 -1.431 1.401 H8 HSD 20 HSD H9 H9 H 0 1 N N N 1.994 -2.774 -1.391 -1.750 -2.644 0.022 H9 HSD 21 HSD H10 H10 H 0 1 N N N 3.619 -0.672 -1.741 1.040 -0.999 -1.335 H10 HSD 22 HSD H11 H11 H 0 1 N N N 5.310 -2.016 -0.884 1.742 -2.895 -0.054 H11 HSD 23 HSD H12 H12 H 0 1 N N N 4.281 -0.204 1.203 1.466 0.439 1.328 H12 HSD 24 HSD H13 H13 H 0 1 N N N 6.089 0.932 0.260 3.277 1.448 0.125 H13 HSD 25 # 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 HSD N1 C1 SING N N 1 HSD C1 C2 SING N N 2 HSD C2 C3 DOUB N N 3 HSD C3 C4 SING N N 4 HSD C4 O1 SING N N 5 HSD C3 C5 SING N N 6 HSD C5 O2 SING N N 7 HSD C5 C6 SING N N 8 HSD C6 O3 SING N N 9 HSD C6 C7 SING N N 10 HSD C1 C7 SING N N 11 HSD C7 O4 SING N N 12 HSD N1 H1 SING N N 13 HSD N1 H2 SING N N 14 HSD C1 H3 SING N N 15 HSD C2 H4 SING N N 16 HSD C4 H5 SING N N 17 HSD C4 H6 SING N N 18 HSD O1 H7 SING N N 19 HSD C5 H8 SING N N 20 HSD O2 H9 SING N N 21 HSD C6 H10 SING N N 22 HSD O3 H11 SING N N 23 HSD C7 H12 SING N N 24 HSD O4 H13 SING N N 25 # 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 HSD SMILES ACDLabs 12.01 "OC1C(N)C=C(C(O)C1O)CO" HSD InChI InChI 1.03 "InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5-,6+,7+/m1/s1" HSD InChIKey InChI 1.03 XPHOBMULWMGEBA-JWXFUTCRSA-N HSD SMILES_CANONICAL CACTVS 3.370 "N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O" HSD SMILES CACTVS 3.370 "N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O" HSD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C([C@H]([C@@H]([C@H]([C@@H]1N)O)O)O)CO" HSD SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C(C(C(C1N)O)O)O)CO" # 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 HSD "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol" HSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S,3R,6R)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-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 HSD "Create component" 2009-01-14 RCSB HSD "Modify descriptor" 2011-06-04 RCSB HSD "Modify linking type" 2012-12-21 RCSB #