data_HQ6 # _chem_comp.id HQ6 _chem_comp.name "N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-17 _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 234.250 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQ6 _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 2W66 _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 HQ6 O9 O9 O 0 1 N N N -1.477 -33.106 31.157 3.077 0.784 1.209 O9 HQ6 1 HQ6 C9 C9 C 0 1 N N N -0.364 -33.281 30.681 3.261 -0.010 0.311 C9 HQ6 2 HQ6 C10 C10 C 0 1 N N N -0.133 -34.148 29.419 4.665 -0.410 -0.065 C10 HQ6 3 HQ6 N2 N2 N 0 1 N N N 0.751 -32.610 31.325 2.211 -0.539 -0.347 N2 HQ6 4 HQ6 C5 C5 C 0 1 N N S 0.664 -31.699 32.483 0.846 -0.155 0.023 C5 HQ6 5 HQ6 C6 C6 C 0 1 N N R -0.048 -30.330 32.243 0.468 1.115 -0.692 C6 HQ6 6 HQ6 O6 O6 O 0 1 N N N 0.179 -29.432 33.332 1.656 1.864 -0.957 O6 HQ6 7 HQ6 C4 C4 C 0 1 N N R 0.204 -32.572 33.705 -0.137 -1.273 -0.391 C4 HQ6 8 HQ6 O4 O4 O 0 1 N N N 1.361 -33.140 34.353 0.436 -2.542 -0.066 O4 HQ6 9 HQ6 C3 C3 C 0 1 N N R -0.845 -32.076 34.759 -1.420 -1.142 0.290 C3 HQ6 10 HQ6 O3 O3 O 0 1 N N N -0.921 -33.125 35.719 -2.260 -2.232 -0.094 O3 HQ6 11 HQ6 C2 C2 C 0 1 N N R -2.255 -31.775 34.122 -2.136 0.180 -0.044 C2 HQ6 12 HQ6 C8 C8 C 0 1 N N N -3.367 -31.664 35.190 -3.633 0.042 0.244 C8 HQ6 13 HQ6 O8 O8 O 0 1 N N N -3.176 -30.407 35.848 -4.310 1.229 -0.176 O8 HQ6 14 HQ6 N1 N1 N 0 1 N N N -2.255 -30.487 33.420 -1.575 1.221 0.782 N1 HQ6 15 HQ6 C7 C7 C 0 1 N N N -1.582 -30.369 32.135 -0.503 1.993 0.117 C7 HQ6 16 HQ6 H101 H101 H 0 0 N N N -0.078 -33.499 28.533 5.375 0.113 0.574 H101 HQ6 17 HQ6 H102 H102 H 0 0 N N N 0.810 -34.705 29.524 4.783 -1.486 0.064 H102 HQ6 18 HQ6 H103 H103 H 0 0 N N N -0.967 -34.856 29.303 4.851 -0.147 -1.107 H103 HQ6 19 HQ6 H2 H2 H 0 1 N N N 1.662 -32.781 30.949 2.358 -1.174 -1.065 H2 HQ6 20 HQ6 H5 H5 H 0 1 N N N 1.652 -31.274 32.713 0.790 0.002 1.100 H5 HQ6 21 HQ6 H6 H6 H 0 1 N N N 0.387 -30.019 31.282 -0.002 0.856 -1.641 H6 HQ6 22 HQ6 H4 H4 H 0 1 N N N -0.440 -33.296 33.185 -0.300 -1.223 -1.468 H4 HQ6 23 HQ6 HA HA H 0 1 N N N 0.229 -29.924 34.143 1.499 2.700 -1.417 HA HQ6 24 HQ6 H71C H71C H 0 0 N N N -1.915 -29.435 31.659 0.064 2.531 0.877 H71C HQ6 25 HQ6 H72C H72C H 0 0 N N N -1.843 -31.262 31.549 -0.960 2.720 -0.555 H72C HQ6 26 HQ6 HB HB H 0 1 N N N 2.053 -33.265 33.714 -0.123 -3.296 -0.296 HB HQ6 27 HQ6 H3 H3 H 0 1 N N N -0.536 -31.119 35.205 -1.254 -1.188 1.366 H3 HQ6 28 HQ6 HC HC H 0 1 N N N -0.938 -33.963 35.272 -3.135 -2.218 0.317 HC HQ6 29 HQ6 HD HD H 0 1 N N N -2.449 -32.615 33.439 -1.986 0.423 -1.096 HD HQ6 30 HQ6 H81C H81C H 0 0 N N N -4.359 -31.704 34.717 -4.030 -0.815 -0.299 H81C HQ6 31 HQ6 H82C H82C H 0 0 N N N -3.313 -32.498 35.906 -3.785 -0.104 1.314 H82C HQ6 32 HQ6 H1 H1 H 0 1 N N N -3.214 -30.259 33.255 -2.297 1.833 1.132 H1 HQ6 33 HQ6 H8 H8 H 0 1 N N N -3.134 -30.544 36.787 -5.264 1.212 -0.023 H8 HQ6 34 # 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 HQ6 O9 C9 DOUB N N 1 HQ6 C9 C10 SING N N 2 HQ6 C9 N2 SING N N 3 HQ6 N2 C5 SING N N 4 HQ6 C5 C6 SING N N 5 HQ6 C5 C4 SING N N 6 HQ6 C6 O6 SING N N 7 HQ6 C6 C7 SING N N 8 HQ6 C4 O4 SING N N 9 HQ6 C4 C3 SING N N 10 HQ6 C3 O3 SING N N 11 HQ6 C3 C2 SING N N 12 HQ6 C2 C8 SING N N 13 HQ6 C2 N1 SING N N 14 HQ6 C8 O8 SING N N 15 HQ6 N1 C7 SING N N 16 HQ6 C10 H101 SING N N 17 HQ6 C10 H102 SING N N 18 HQ6 C10 H103 SING N N 19 HQ6 N2 H2 SING N N 20 HQ6 C5 H5 SING N N 21 HQ6 C6 H6 SING N N 22 HQ6 C4 H4 SING N N 23 HQ6 O6 HA SING N N 24 HQ6 C7 H71C SING N N 25 HQ6 C7 H72C SING N N 26 HQ6 O4 HB SING N N 27 HQ6 C3 H3 SING N N 28 HQ6 O3 HC SING N N 29 HQ6 C2 HD SING N N 30 HQ6 C8 H81C SING N N 31 HQ6 C8 H82C SING N N 32 HQ6 N1 H1 SING N N 33 HQ6 O8 H8 SING N N 34 # 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 HQ6 SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(NCC1O)CO)C" HQ6 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O" HQ6 SMILES CACTVS 3.352 "CC(=O)N[CH]1[CH](O)CN[CH](CO)[CH](O)[CH]1O" HQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N[C@H]1[C@@H](CN[C@@H]([C@H]([C@@H]1O)O)CO)O" HQ6 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC1C(CNC(C(C1O)O)CO)O" HQ6 InChI InChI 1.03 "InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1" HQ6 InChIKey InChI 1.03 RJAFVDFBXXHCRJ-SYHAXYEDSA-N # 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 HQ6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide" HQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQ6 "Create component" 2008-12-17 EBI HQ6 "Modify descriptor" 2011-06-04 RCSB #