data_HHD # _chem_comp.id HHD _chem_comp.name "(3S)-3-HYDROXYHEPTANEDIOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-22 _chem_comp.pdbx_modified_date 2016-01-15 _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 176.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHD _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 4D3L _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 HHD O5 O5 O 0 1 N N N 24.799 -21.126 -18.695 5.067 -0.500 -0.026 O5 HHD 1 HHD CZ CZ C 0 1 N N N 24.705 -21.957 -19.627 3.842 0.042 -0.117 CZ HHD 2 HHD O4 O4 O 0 1 N N N 24.097 -23.037 -19.454 3.719 1.219 -0.364 O4 HHD 3 HHD CE CE C 0 1 N N N 25.314 -21.626 -20.979 2.621 -0.816 0.089 CE HHD 4 HHD CD CD C 0 1 N N N 25.368 -22.867 -21.873 1.363 0.041 -0.068 CD HHD 5 HHD CG CG C 0 1 N N N 25.265 -22.539 -23.361 0.123 -0.831 0.141 CG HHD 6 HHD CB CB C 0 1 N N S 23.955 -23.051 -23.961 -1.135 0.025 -0.017 CB HHD 7 HHD O3 O3 O 0 1 N N N 24.017 -24.483 -24.020 -1.179 1.002 1.025 O3 HHD 8 HHD CA CA C 0 1 N N N 23.688 -22.468 -25.359 -2.374 -0.868 0.068 CA HHD 9 HHD C C C 0 1 N N N 22.674 -21.330 -25.353 -3.606 -0.045 -0.208 C HHD 10 HHD O2 O2 O 0 1 N N N 21.454 -21.606 -25.436 -3.504 1.134 -0.449 O2 HHD 11 HHD O1 O1 O 0 1 N N N 23.061 -20.139 -25.279 -4.818 -0.623 -0.188 O1 HHD 12 HHD H5 H5 H 0 1 N N N 24.358 -21.463 -17.924 5.820 0.091 -0.166 H5 HHD 13 HHD HE1C HE1C H 0 0 N N N 24.703 -20.855 -21.470 2.610 -1.616 -0.651 HE1C HHD 14 HHD HE2C HE2C H 0 0 N N N 26.335 -21.245 -20.830 2.644 -1.247 1.090 HE2C HHD 15 HHD HD1C HD1C H 0 0 N N N 26.321 -23.386 -21.694 1.373 0.841 0.672 HD1C HHD 16 HHD HD2C HD2C H 0 0 N N N 24.533 -23.530 -21.602 1.340 0.471 -1.069 HD2C HHD 17 HHD HG1C HG1C H 0 0 N N N 25.314 -21.448 -23.490 0.112 -1.631 -0.599 HG1C HHD 18 HHD HG2C HG2C H 0 0 N N N 26.107 -23.009 -23.889 0.146 -1.262 1.141 HG2C HHD 19 HHD HB HB H 0 1 N N N 23.131 -22.746 -23.300 -1.114 0.527 -0.984 HB HHD 20 HHD H3 H3 H 0 1 N N N 23.210 -24.820 -24.391 -1.200 0.627 1.916 H3 HHD 21 HHD HA1C HA1C H 0 0 N N N 24.637 -22.088 -25.766 -2.297 -1.667 -0.669 HA1C HHD 22 HHD HA2C HA2C H 0 0 N N N 23.307 -23.272 -26.006 -2.443 -1.300 1.067 HA2C HHD 23 HHD H1 H1 H 0 1 N N N 22.309 -19.559 -25.298 -5.578 -0.055 -0.371 H1 HHD 24 # 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 HHD O5 CZ SING N N 1 HHD CZ O4 DOUB N N 2 HHD CZ CE SING N N 3 HHD CE CD SING N N 4 HHD CD CG SING N N 5 HHD CG CB SING N N 6 HHD CB O3 SING N N 7 HHD CB CA SING N N 8 HHD CA C SING N N 9 HHD C O2 DOUB N N 10 HHD C O1 SING N N 11 HHD O5 H5 SING N N 12 HHD CE HE1C SING N N 13 HHD CE HE2C SING N N 14 HHD CD HD1C SING N N 15 HHD CD HD2C SING N N 16 HHD CG HG1C SING N N 17 HHD CG HG2C SING N N 18 HHD CB HB SING N N 19 HHD O3 H3 SING N N 20 HHD CA HA1C SING N N 21 HHD CA HA2C SING N N 22 HHD O1 H1 SING N N 23 # 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 HHD SMILES ACDLabs 12.01 "O=C(O)CC(O)CCCC(=O)O" HHD InChI InChI 1.03 "InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1" HHD InChIKey InChI 1.03 LUQDBMUJZYJYMT-YFKPBYRVSA-N HHD SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CCCC(O)=O)CC(O)=O" HHD SMILES CACTVS 3.385 "O[CH](CCCC(O)=O)CC(O)=O" HHD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H](CC(=O)O)O)CC(=O)O" HHD SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(CC(=O)O)O)CC(=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 HHD "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-hydroxyheptanedioic acid" HHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-oxidanylheptanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HHD "Create component" 2014-10-22 EBI HHD "Initial release" 2016-01-20 RCSB #