data_EXO # _chem_comp.id EXO _chem_comp.name "(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 160.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 EXO OBG OBG O 0 1 N N N 11.498 16.016 12.328 -2.650 -0.584 -0.108 OBG EXO 1 EXO CBA CBA C 0 1 N N R 10.773 17.069 11.666 -1.369 -0.227 0.414 CBA EXO 2 EXO CBB CBB C 0 1 N N S 10.704 18.273 12.585 -0.285 -1.094 -0.235 CBB EXO 3 EXO OBI OBI O 0 1 N N N 10.125 17.914 13.846 -0.468 -2.457 0.153 OBI EXO 4 EXO CBF CBF C 0 1 N N N 11.534 17.532 10.453 -1.077 1.223 0.098 CBF EXO 5 EXO CBH CBH C 0 1 N N N 12.567 16.823 10.042 -2.003 1.999 -0.408 CBH EXO 6 EXO CBE CBE C 0 1 N N N 11.138 18.804 9.695 0.311 1.754 0.383 CBE EXO 7 EXO CBD CBD C 0 1 N N R 10.724 19.986 10.600 1.333 0.815 -0.265 CBD EXO 8 EXO OBK OBK O 0 1 N N N 9.968 20.887 9.740 2.654 1.226 0.095 OBK EXO 9 EXO CBC CBC C 0 1 N N S 10.011 19.488 11.910 1.093 -0.614 0.224 CBC EXO 10 EXO OBJ OBJ O 0 1 N N N 9.764 20.468 12.952 2.099 -1.475 -0.314 OBJ EXO 11 EXO HBG HBG H 0 1 N N N 11.658 15.307 11.716 -3.297 -0.005 0.318 HBG EXO 12 EXO HBA HBA H 0 1 N N N 9.777 16.686 11.397 -1.359 -0.376 1.494 HBA EXO 13 EXO HBB HBB H 0 1 N N N 11.731 18.608 12.790 -0.355 -1.013 -1.320 HBB EXO 14 EXO HBI HBI H 0 1 N N N 10.811 17.835 14.499 -1.347 -2.719 -0.154 HBI EXO 15 EXO HBH1 1HBH H 0 0 N N N 12.934 15.917 10.500 -1.779 3.033 -0.629 HBH1 EXO 16 EXO HBH2 2HBH H 0 0 N N N 12.983 17.303 9.169 -2.989 1.606 -0.606 HBH2 EXO 17 EXO HBE1 1HBE H 0 0 N N N 10.258 18.548 9.087 0.476 1.788 1.459 HBE1 EXO 18 EXO HBE2 2HBE H 0 0 N N N 12.005 19.124 9.098 0.413 2.754 -0.039 HBE2 EXO 19 EXO HBD HBD H 0 1 N N N 11.575 20.546 11.014 1.225 0.851 -1.349 HBD EXO 20 EXO HBK HBK H 0 1 N N N 9.803 21.701 10.201 2.763 2.130 -0.230 HBK EXO 21 EXO HBC HBC H 0 1 N N N 9.036 19.208 11.483 1.141 -0.637 1.312 HBC EXO 22 EXO HBJ HBJ H 0 1 N N N 9.710 20.030 13.793 2.951 -1.138 -0.002 HBJ EXO 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 EXO OBG CBA SING N N 1 EXO OBG HBG SING N N 2 EXO CBA CBB SING N N 3 EXO CBA CBF SING N N 4 EXO CBA HBA SING N N 5 EXO CBB OBI SING N N 6 EXO CBB CBC SING N N 7 EXO CBB HBB SING N N 8 EXO OBI HBI SING N N 9 EXO CBF CBH DOUB N N 10 EXO CBF CBE SING N N 11 EXO CBH HBH1 SING N N 12 EXO CBH HBH2 SING N N 13 EXO CBE CBD SING N N 14 EXO CBE HBE1 SING N N 15 EXO CBE HBE2 SING N N 16 EXO CBD OBK SING N N 17 EXO CBD CBC SING N N 18 EXO CBD HBD SING N N 19 EXO OBK HBK SING N N 20 EXO CBC OBJ SING N N 21 EXO CBC HBC SING N N 22 EXO OBJ HBJ 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 EXO SMILES ACDLabs 10.04 "OC1CC(=C)/C(O)C(O)C1O" EXO SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O" EXO SMILES CACTVS 3.341 "O[CH]1CC(=C)[CH](O)[CH](O)[CH]1O" EXO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O" EXO SMILES "OpenEye OEToolkits" 1.5.0 "C=C1CC(C(C(C1O)O)O)O" EXO InChI InChI 1.03 "InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4-11H,1-2H2/t4-,5-,6+,7+/m1/s1" EXO InChIKey InChI 1.03 DRZDCPGIBPDBFY-JWXFUTCRSA-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 EXO "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol" EXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EXO "Create component" 2006-04-28 RCSB EXO "Modify descriptor" 2011-06-04 RCSB #