data_HCT # _chem_comp.id HCT _chem_comp.name "(2R)-butane-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-11 _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 190.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCT _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 3DP8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HCT C1 C1 C 0 1 N N N -4.903 -35.902 67.097 2.921 -0.643 -0.245 C1 HCT 1 HCT C2 C2 C 0 1 N N N -3.840 -35.851 65.894 1.582 -1.103 0.273 C2 HCT 2 HCT C3 C3 C 0 1 N N R -2.596 -36.840 65.652 0.484 -0.183 -0.264 C3 HCT 3 HCT C4 C4 C 0 1 N N N -1.544 -36.134 64.725 -0.884 -0.722 0.159 C4 HCT 4 HCT C5 C5 C 0 1 N N N -1.064 -34.824 65.430 -1.986 0.126 -0.481 C5 HCT 5 HCT C6 C6 C 0 1 N N N 0.392 -34.389 65.312 -3.334 -0.405 -0.064 C6 HCT 6 HCT C7 C7 C 0 1 N N N -1.640 -37.265 66.799 0.672 1.204 0.295 C7 HCT 7 HCT O1 O1 O 0 1 N N N -4.512 -35.620 68.267 2.989 0.322 -0.970 O1 HCT 8 HCT O2 O2 O 0 1 N N N -6.128 -36.132 66.826 4.037 -1.301 0.102 O2 HCT 9 HCT O3 O3 O 0 1 N N N 0.687 -33.347 65.936 -3.405 -1.363 0.669 O3 HCT 10 HCT O4 O4 O 0 1 N N N 1.155 -35.081 64.596 -4.454 0.186 -0.508 O4 HCT 11 HCT O5 O5 O 0 1 N N N -0.980 -38.343 66.685 -0.180 2.184 -0.041 O5 HCT 12 HCT O6 O6 O 0 1 N N N -1.498 -36.416 67.696 1.591 1.433 1.046 O6 HCT 13 HCT H2 H2 H 0 1 N N N -4.456 -35.975 64.991 1.396 -2.124 -0.060 H2 HCT 14 HCT H2A H2A H 0 1 N N N -3.298 -34.932 66.163 1.584 -1.070 1.362 H2A HCT 15 HCT H3 H3 H 0 1 N N N -3.166 -37.720 65.319 0.540 -0.147 -1.352 H3 HCT 16 HCT H4 H4 H 0 1 N N N -0.687 -36.803 64.557 -0.985 -1.756 -0.170 H4 HCT 17 HCT H4A H4A H 0 1 N N N -1.999 -35.894 63.753 -0.974 -0.675 1.244 H4A HCT 18 HCT H5 H5 H 0 1 N N N -1.663 -34.008 65.000 -1.886 1.160 -0.153 H5 HCT 19 HCT H5A H5A H 0 1 N N N -1.185 -35.044 66.501 -1.897 0.079 -1.566 H5A HCT 20 HCT HO2 HO2 H 0 1 N N N -6.648 -36.055 67.617 4.872 -0.969 -0.255 HO2 HCT 21 HCT HO4 HO4 H 0 1 N N N 2.022 -34.693 64.590 -5.295 -0.190 -0.214 HO4 HCT 22 HCT HO5 HO5 H 0 1 N N N -0.353 -38.407 67.395 -0.019 3.057 0.342 HO5 HCT 23 # 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 HCT C1 C2 SING N N 1 HCT C1 O1 DOUB N N 2 HCT C1 O2 SING N N 3 HCT C2 C3 SING N N 4 HCT C3 C4 SING N N 5 HCT C3 C7 SING N N 6 HCT C4 C5 SING N N 7 HCT C5 C6 SING N N 8 HCT C6 O3 DOUB N N 9 HCT C6 O4 SING N N 10 HCT C7 O5 SING N N 11 HCT C7 O6 DOUB N N 12 HCT C2 H2 SING N N 13 HCT C2 H2A SING N N 14 HCT C3 H3 SING N N 15 HCT C4 H4 SING N N 16 HCT C4 H4A SING N N 17 HCT C5 H5 SING N N 18 HCT C5 H5A SING N N 19 HCT O2 HO2 SING N N 20 HCT O4 HO4 SING N N 21 HCT O5 HO5 SING N N 22 # 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 HCT SMILES ACDLabs 10.04 "O=C(O)CCC(C(=O)O)CC(=O)O" HCT SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[C@H](CC(O)=O)C(O)=O" HCT SMILES CACTVS 3.341 "OC(=O)CC[CH](CC(O)=O)C(O)=O" HCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@H](CC(=O)O)C(=O)O" HCT SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(CC(=O)O)C(=O)O" HCT InChI InChI 1.03 "InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1" HCT InChIKey InChI 1.03 LOGBRYZYTBQBTB-SCSAIBSYSA-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 HCT "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-butane-1,2,4-tricarboxylic acid" HCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-butane-1,2,4-tricarboxylic 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 HCT "Create component" 2008-07-11 PDBJ HCT "Modify descriptor" 2011-06-04 RCSB #