data_1KH # _chem_comp.id 1KH _chem_comp.name arsenoribose _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 As O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-05 _chem_comp.pdbx_modified_date 2013-09-13 _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 276.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KH _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 4JD0 _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 1KH O5 O5 O 0 1 N N N 118.369 75.818 1.290 4.333 -1.622 -0.478 O5 1KH 1 1KH C4 C4 C 0 1 N N N 117.433 75.119 0.874 4.145 -0.305 0.044 C4 1KH 2 1KH O4 O4 O 0 1 N N N 117.741 74.159 0.131 5.190 0.548 -0.427 O4 1KH 3 1KH C3 C3 C 0 1 N N R 116.509 75.867 0.339 2.793 0.240 -0.421 C3 1KH 4 1KH O3 O3 O 0 1 N N N 117.049 76.750 -0.525 2.656 1.598 0.003 O3 1KH 5 1KH C2 C2 C 0 1 N N R 115.744 76.597 1.380 1.668 -0.600 0.185 C2 1KH 6 1KH O2 O2 O 0 1 N N N 114.673 77.131 0.602 1.811 -0.632 1.607 O2 1KH 7 1KH C1 C1 C 0 1 N N S 115.100 75.778 2.484 0.317 0.018 -0.178 C1 1KH 8 1KH O1 O1 O 0 1 N N N 113.937 76.559 2.748 0.292 1.386 0.235 O1 1KH 9 1KH C1P C1P C 0 1 N N N 115.782 75.965 3.846 -0.802 -0.748 0.531 C1P 1KH 10 1KH AS AS AS 0 0 N N N 116.722 74.632 4.344 -2.567 -0.049 -0.067 AS 1KH 11 1KH O2P O2P O 0 1 N N N 117.013 74.749 6.018 -2.673 1.490 0.290 O2P 1KH 12 1KH O4P O4P O 0 1 N N N 115.890 73.106 4.120 -2.730 -0.269 -1.886 O4P 1KH 13 1KH O3P O3P O 0 1 N N N 118.171 74.571 3.368 -3.912 -0.970 0.786 O3P 1KH 14 1KH H1 H1 H 0 1 N N N 118.026 76.512 1.840 4.324 -1.667 -1.444 H1 1KH 15 1KH H2 H2 H 0 1 N N N 118.414 73.637 0.551 6.077 0.262 -0.169 H2 1KH 16 1KH H3 H3 H 0 1 N N N 115.792 75.233 -0.203 2.737 0.192 -1.509 H3 1KH 17 1KH H4 H4 H 0 1 N N N 116.361 77.285 -0.903 2.696 1.717 0.961 H4 1KH 18 1KH H5 H5 H 0 1 N N N 116.358 77.398 1.817 1.720 -1.615 -0.208 H5 1KH 19 1KH H6 H6 H 0 1 N N N 114.094 77.634 1.163 1.774 0.239 2.026 H6 1KH 20 1KH H7 H7 H 0 1 N N N 114.920 74.726 2.217 0.169 -0.038 -1.256 H7 1KH 21 1KH H8 H8 H 0 1 N N N 113.429 76.149 3.438 0.418 1.512 1.186 H8 1KH 22 1KH H9 H9 H 0 1 N N N 116.437 76.846 3.786 -0.729 -1.807 0.285 H9 1KH 23 1KH H10 H10 H 0 1 N N N 115.002 76.139 4.602 -0.706 -0.618 1.609 H10 1KH 24 1KH H12 H12 H 0 1 N N N 115.781 72.678 4.961 -2.674 -1.189 -2.178 H12 1KH 25 1KH H13 H13 H 0 1 N N N 118.935 74.613 3.931 -4.802 -0.682 0.542 H13 1KH 26 1KH H14 H14 H 0 1 N N N 116.966 74.674 1.765 4.167 -0.340 1.133 H14 1KH 27 # 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 1KH O3 C3 SING N N 1 1KH O4 C4 SING N N 2 1KH C3 C4 SING N N 3 1KH C3 C2 SING N N 4 1KH O2 C2 SING N N 5 1KH C4 O5 SING N N 6 1KH C2 C1 SING N N 7 1KH C1 O1 SING N N 8 1KH C1 C1P SING N N 9 1KH O3P AS SING N N 10 1KH C1P AS SING N N 11 1KH AS O2P DOUB N N 12 1KH AS O4P SING N N 13 1KH O5 H1 SING N N 14 1KH O4 H2 SING N N 15 1KH C3 H3 SING N N 16 1KH O3 H4 SING N N 17 1KH C2 H5 SING N N 18 1KH O2 H6 SING N N 19 1KH C1 H7 SING N N 20 1KH O1 H8 SING N N 21 1KH C1P H9 SING N N 22 1KH C1P H10 SING N N 23 1KH O4P H12 SING N N 24 1KH O3P H13 SING N N 25 1KH C4 H14 SING N N 26 # 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 1KH InChI InChI 1.03 "InChI=1S/C5H13AsO8/c7-2(1-6(12,13)14)3(8)4(9)5(10)11/h2-5,7-11H,1H2,(H2,12,13,14)/t2-,3+,4-/m1/s1" 1KH InChIKey InChI 1.03 MSQKZAOQSOMILW-FLRLBIABSA-N 1KH SMILES_CANONICAL CACTVS 3.370 "OC(O)[C@H](O)[C@@H](O)[C@H](O)C[As](O)(O)=O" 1KH SMILES CACTVS 3.370 "OC(O)[CH](O)[CH](O)[CH](O)C[As](O)(O)=O" 1KH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]([C@H](C(O)O)O)O)O)[As](=O)(O)O" 1KH SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(O)O)O)O)O)[As](=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 1KH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3R,4R)-2,3,4,5,5-pentakis(oxidanyl)pentyl]arsonic 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 1KH "Create component" 2013-03-05 RCSB 1KH "Initial release" 2013-09-18 RCSB #