data_0CH # _chem_comp.id 0CH _chem_comp.name "4-hydroxybutyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H12 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2012-08-31 _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 250.081 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CH _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 3UTC _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 0CH O20 O20 O 0 1 N N N -25.680 0.745 -18.594 -3.845 -0.934 0.000 O20 0CH 1 0CH P17 P17 P 0 1 N N N -26.050 0.655 -17.160 -3.289 0.437 -0.049 P17 0CH 2 0CH O19 O19 O 0 1 N N N -27.309 1.349 -16.846 -4.061 1.289 -1.177 O19 0CH 3 0CH O18 O18 O 0 1 N N N -24.965 0.855 -16.221 -3.481 1.146 1.384 O18 0CH 4 0CH O16 O16 O 0 1 N N N -26.670 -0.782 -16.974 -1.721 0.368 -0.408 O16 0CH 5 0CH P13 P13 P 0 1 N N N -26.218 -2.245 -16.778 -0.516 -0.606 0.029 P13 0CH 6 0CH O15 O15 O 0 1 N N N -24.822 -2.629 -17.098 -0.584 -1.965 -0.831 O15 0CH 7 0CH O14 O14 O 0 1 N N N -27.327 -2.865 -17.539 -0.638 -0.927 1.469 O14 0CH 8 0CH O29 O29 O 0 1 N N N -26.321 -2.483 -15.269 0.892 0.129 -0.239 O29 0CH 9 0CH C28 C28 C 0 1 N N N -27.560 -2.677 -14.585 2.149 -0.434 0.141 C28 0CH 10 0CH C27 C27 C 0 1 N N N -28.476 -1.529 -14.864 3.277 0.518 -0.259 C27 0CH 11 0CH C30 C30 C 0 1 N N N -28.321 -0.430 -13.914 4.623 -0.084 0.149 C30 0CH 12 0CH C13 C13 C 0 1 N N N -29.472 0.282 -13.922 5.751 0.868 -0.252 C13 0CH 13 0CH O33 O33 O 0 1 N N N -29.269 1.222 -12.956 7.008 0.305 0.129 O33 0CH 14 0CH H1 H1 H 0 1 N N N -27.663 1.737 -17.638 -5.012 1.372 -1.025 H1 0CH 15 0CH H2 H2 H 0 1 N N N -24.159 1.018 -16.697 -3.138 2.049 1.424 H2 0CH 16 0CH H3 H3 H 0 1 N N N -24.822 -3.269 -17.800 -0.510 -1.830 -1.786 H3 0CH 17 0CH H4 H4 H 0 1 N N N -28.027 -3.610 -14.933 2.167 -0.586 1.221 H4 0CH 18 0CH H5 H5 H 0 1 N N N -27.374 -2.741 -13.503 2.286 -1.391 -0.362 H5 0CH 19 0CH H6 H6 H 0 1 N N N -28.265 -1.150 -15.875 3.259 0.670 -1.339 H6 0CH 20 0CH H7 H7 H 0 1 N N N -29.514 -1.890 -14.816 3.140 1.475 0.244 H7 0CH 21 0CH H8 H8 H 0 1 N N N -28.133 -0.829 -12.906 4.641 -0.236 1.228 H8 0CH 22 0CH H9 H9 H 0 1 N N N -27.481 0.212 -14.217 4.759 -1.042 -0.355 H9 0CH 23 0CH H10 H10 H 0 1 N N N -29.636 0.754 -14.902 5.732 1.020 -1.331 H10 0CH 24 0CH H11 H11 H 0 1 N N N -30.332 -0.357 -13.674 5.614 1.825 0.251 H11 0CH 25 0CH H12 H12 H 0 1 N N N -30.036 1.778 -12.888 7.770 0.857 -0.095 H12 0CH 26 # 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 0CH O20 P17 DOUB N N 1 0CH O14 P13 DOUB N N 2 0CH P17 O16 SING N N 3 0CH P17 O19 SING N N 4 0CH P17 O18 SING N N 5 0CH O15 P13 SING N N 6 0CH O16 P13 SING N N 7 0CH P13 O29 SING N N 8 0CH O29 C28 SING N N 9 0CH C27 C28 SING N N 10 0CH C27 C30 SING N N 11 0CH C13 C30 SING N N 12 0CH C13 O33 SING N N 13 0CH O19 H1 SING N N 14 0CH O18 H2 SING N N 15 0CH O15 H3 SING N N 16 0CH C28 H4 SING N N 17 0CH C28 H5 SING N N 18 0CH C27 H6 SING N N 19 0CH C27 H7 SING N N 20 0CH C30 H8 SING N N 21 0CH C30 H9 SING N N 22 0CH C13 H10 SING N N 23 0CH C13 H11 SING N N 24 0CH O33 H12 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 0CH SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCCCCO)O" 0CH InChI InChI 1.03 "InChI=1S/C4H12O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h5H,1-4H2,(H,9,10)(H2,6,7,8)" 0CH InChIKey InChI 1.03 OLLDOFHGCGXIPA-UHFFFAOYSA-N 0CH SMILES_CANONICAL CACTVS 3.370 "OCCCCO[P](O)(=O)O[P](O)(O)=O" 0CH SMILES CACTVS 3.370 "OCCCCO[P](O)(=O)O[P](O)(O)=O" 0CH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCOP(=O)(O)OP(=O)(O)O)CO" 0CH SMILES "OpenEye OEToolkits" 1.7.6 "C(CCOP(=O)(O)OP(=O)(O)O)CO" # 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 0CH "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxybutyl trihydrogen diphosphate" 0CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-oxidanylbutyl phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0CH "Create component" 2011-12-08 RCSB 0CH "Initial release" 2012-08-31 RCSB #