data_LG6 # _chem_comp.id LG6 _chem_comp.name "L-GULURONIC ACID 6-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-06 _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 276.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LG6 _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 1KW1 _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 LG6 C1 C1 C 0 1 N N S 60.909 20.837 21.909 -0.622 -0.341 3.370 C1 LG6 1 LG6 O2A O2A O 0 1 N N N 58.601 20.359 22.442 -0.780 0.707 5.474 O2A LG6 2 LG6 C2 C2 C 0 1 N N N 59.604 20.085 21.716 -0.065 0.133 4.687 C2 LG6 3 LG6 O2B O2B O 0 1 N N N 59.520 19.212 20.864 1.225 -0.082 4.987 O2B LG6 4 LG6 O1 O1 O 0 1 N N N 60.625 22.217 22.188 -2.006 0.003 3.286 O1 LG6 5 LG6 C3 C3 C 0 1 N N S 61.723 20.248 23.076 0.139 0.326 2.223 C3 LG6 6 LG6 O3 O3 O 0 1 N N N 61.511 18.826 23.213 1.523 -0.019 2.307 O3 LG6 7 LG6 C4 C4 C 0 1 N N R 63.216 20.560 22.859 -0.426 -0.155 0.886 C4 LG6 8 LG6 C5 C5 C 0 1 N N S 63.974 20.480 24.201 0.335 0.512 -0.260 C5 LG6 9 LG6 O4 O4 O 0 1 N N N 63.775 19.624 21.922 -0.282 -1.574 0.791 O4 LG6 10 LG6 C6 C6 C 0 1 N N N 65.453 20.844 24.021 -0.230 0.030 -1.597 C6 LG6 11 LG6 O5 O5 O 0 1 N N N 63.893 19.147 24.730 1.719 0.166 -0.176 O5 LG6 12 LG6 P P P 0 1 N N N 65.863 23.357 24.226 -0.162 0.104 -4.037 P LG6 13 LG6 O6 O6 O 0 1 N N N 65.537 22.127 23.417 0.481 0.653 -2.668 O6 LG6 14 LG6 O1P O1P O 0 1 N N N 66.193 24.463 23.274 -1.598 0.459 -4.084 O1P LG6 15 LG6 O2P O2P O 0 1 N N N 67.035 23.098 25.118 0.595 0.769 -5.292 O2P LG6 16 LG6 O3P O3P O 0 1 N N N 64.698 23.736 25.064 -0.003 -1.496 -4.101 O3P LG6 17 LG6 H1 H1 H 0 1 N N N 61.508 20.742 20.973 -0.513 -1.423 3.298 H1 LG6 18 LG6 H2B H2B H 0 1 N N N 58.703 18.741 20.743 1.582 0.221 5.832 H2B LG6 19 LG6 HO1 HO1 H 0 1 N N N 61.441 22.687 22.308 -2.059 0.966 3.354 HO1 LG6 20 LG6 H3 H3 H 0 1 N N N 61.376 20.719 24.024 0.029 1.408 2.296 H3 LG6 21 LG6 HO3 HO3 H 0 1 N N N 62.013 18.462 23.932 1.576 -0.982 2.239 HO3 LG6 22 LG6 H4 H4 H 0 1 N N N 63.317 21.592 22.450 -1.482 0.107 0.822 H4 LG6 23 LG6 H5 H5 H 0 1 N N N 63.500 21.205 24.903 0.225 1.594 -0.187 H5 LG6 24 LG6 HO4 HO4 H 0 1 N N N 64.695 19.816 21.788 0.663 -1.763 0.852 HO4 LG6 25 LG6 H61 1H6 H 0 1 N N N 66.026 20.783 24.975 -0.120 -1.051 -1.669 H61 LG6 26 LG6 H62 2H6 H 0 1 N N N 66.017 20.067 23.453 -1.286 0.293 -1.661 H62 LG6 27 LG6 HO5 HO5 H 0 1 N N N 64.359 19.097 25.556 1.772 -0.796 -0.244 HO5 LG6 28 LG6 HOP2 2HOP H 0 0 N N N 67.240 23.872 25.627 0.180 0.414 -6.090 HOP2 LG6 29 LG6 HOP3 3HOP H 0 0 N N N 64.903 24.510 25.573 0.944 -1.684 -4.068 HOP3 LG6 30 # 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 LG6 C1 C2 SING N N 1 LG6 C1 O1 SING N N 2 LG6 C1 C3 SING N N 3 LG6 C1 H1 SING N N 4 LG6 O2A C2 DOUB N N 5 LG6 C2 O2B SING N N 6 LG6 O2B H2B SING N N 7 LG6 O1 HO1 SING N N 8 LG6 C3 O3 SING N N 9 LG6 C3 C4 SING N N 10 LG6 C3 H3 SING N N 11 LG6 O3 HO3 SING N N 12 LG6 C4 C5 SING N N 13 LG6 C4 O4 SING N N 14 LG6 C4 H4 SING N N 15 LG6 C5 C6 SING N N 16 LG6 C5 O5 SING N N 17 LG6 C5 H5 SING N N 18 LG6 O4 HO4 SING N N 19 LG6 C6 O6 SING N N 20 LG6 C6 H61 SING N N 21 LG6 C6 H62 SING N N 22 LG6 O5 HO5 SING N N 23 LG6 P O6 SING N N 24 LG6 P O1P DOUB N N 25 LG6 P O2P SING N N 26 LG6 P O3P SING N N 27 LG6 O2P HOP2 SING N N 28 LG6 O3P HOP3 SING N N 29 # 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 LG6 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O" LG6 SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" LG6 SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C(O)=O" LG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)OP(=O)(O)O" LG6 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O" LG6 InChI InChI 1.03 "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1" LG6 InChIKey InChI 1.03 BIRSGZKFKXLSJQ-QTBDOELSSA-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 LG6 "SYSTEMATIC NAME" ACDLabs 10.04 "6-O-phosphono-L-gulonic acid" LG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic 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 LG6 "Create component" 2002-02-06 RCSB LG6 "Modify descriptor" 2011-06-04 RCSB #