data_OPG # _chem_comp.id OPG _chem_comp.name OXIRANPSEUDOGLUCOSE _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 1999-07-08 _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 176.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPG _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 6CGT _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 OPG C1 C1 C 0 1 N N N 7.452 6.844 8.148 -1.283 1.744 0.036 C1 OPG 1 OPG C2 C2 C 0 1 N N S 7.542 6.998 6.616 -1.751 0.400 -0.522 C2 OPG 2 OPG O2 O2 O 0 1 N N N 8.763 6.439 6.092 -3.172 0.301 -0.407 O2 OPG 3 OPG C3 C3 C 0 1 N N R 7.448 8.512 6.289 -1.090 -0.723 0.286 C3 OPG 4 OPG O3 O3 O 0 1 N N N 7.832 8.735 4.920 -1.746 -1.962 0.011 O3 OPG 5 OPG C4 C4 C 0 1 N N S 5.960 9.050 6.559 0.380 -0.818 -0.124 C4 OPG 6 OPG O4 O4 O 0 1 N N N 5.956 10.478 6.565 1.036 -1.786 0.698 O4 OPG 7 OPG C5 C5 C 0 1 N N R 5.323 8.559 7.931 1.068 0.528 0.039 C5 OPG 8 OPG O8 O8 O 0 1 N N N 5.970 8.776 9.232 0.880 1.286 1.227 O8 OPG 9 OPG C7 C7 C 0 1 N N N 3.803 8.280 7.799 2.445 0.630 -0.619 C7 OPG 10 OPG C6 C6 C 0 1 N N R 6.101 7.432 8.639 0.242 1.806 0.049 C6 OPG 11 OPG O7 O7 O 0 1 N N N 3.523 7.446 6.676 3.061 -0.659 -0.637 O7 OPG 12 OPG H11 H11 H 0 1 N N N 7.509 5.778 8.415 -1.672 2.549 -0.587 H11 OPG 13 OPG H12 H12 H 0 1 N N N 8.284 7.386 8.622 -1.659 1.863 1.052 H12 OPG 14 OPG H2 H2 H 0 1 N N N 6.676 6.492 6.164 -1.462 0.319 -1.571 H2 OPG 15 OPG HO2 HO2 H 0 1 N N N 8.784 6.551 5.149 -3.537 -0.529 -0.743 HO2 OPG 16 OPG H3 H3 H 0 1 N N N 8.128 9.055 6.962 -1.162 -0.498 1.350 H3 OPG 17 OPG HO3 HO3 H 0 1 N N N 7.774 9.662 4.721 -2.687 -1.967 0.235 HO3 OPG 18 OPG H4 H4 H 0 1 N N N 5.322 8.680 5.743 0.443 -1.130 -1.166 H4 OPG 19 OPG HO4 HO4 H 0 1 N N N 5.074 10.792 6.725 0.662 -2.675 0.635 HO4 OPG 20 OPG H71 H71 H 0 1 N N N 3.450 7.780 8.713 2.333 0.994 -1.641 H71 OPG 21 OPG H72 H72 H 0 1 N N N 3.273 9.236 7.676 3.068 1.323 -0.053 H72 OPG 22 OPG H6 H6 H 0 1 N N N 5.445 6.674 9.092 0.681 2.691 -0.410 H6 OPG 23 OPG HO7 HO7 H 0 1 N N N 2.587 7.293 6.620 3.940 -0.669 -1.041 HO7 OPG 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 OPG C1 C2 SING N N 1 OPG C1 C6 SING N N 2 OPG C1 H11 SING N N 3 OPG C1 H12 SING N N 4 OPG C2 O2 SING N N 5 OPG C2 C3 SING N N 6 OPG C2 H2 SING N N 7 OPG O2 HO2 SING N N 8 OPG C3 O3 SING N N 9 OPG C3 C4 SING N N 10 OPG C3 H3 SING N N 11 OPG O3 HO3 SING N N 12 OPG C4 O4 SING N N 13 OPG C4 C5 SING N N 14 OPG C4 H4 SING N N 15 OPG O4 HO4 SING N N 16 OPG C5 O8 SING N N 17 OPG C5 C7 SING N N 18 OPG C5 C6 SING N N 19 OPG O8 C6 SING N N 20 OPG C7 O7 SING N N 21 OPG C7 H71 SING N N 22 OPG C7 H72 SING N N 23 OPG C6 H6 SING N N 24 OPG O7 HO7 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 OPG SMILES ACDLabs 12.01 "OCC12OC2CC(O)C(O)C1O" OPG InChI InChI 1.03 "InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1" OPG InChIKey InChI 1.03 BDIDRHMZXLEMIZ-CXNFULCWSA-N OPG SMILES_CANONICAL CACTVS 3.370 "OC[C@@]12O[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2O" OPG SMILES CACTVS 3.370 "OC[C]12O[CH]1C[CH](O)[CH](O)[CH]2O" OPG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H]([C@@H]([C@]2([C@@H]1O2)CO)O)O)O" OPG SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C2(C1O2)CO)O)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 OPG "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol" OPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3S,4R,5S,6S)-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-3,4,5-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 OPG "Create component" 1999-07-08 RCSB OPG "Modify descriptor" 2011-06-04 RCSB OPG "Modify linking type" 2012-12-21 RCSB #