data_IYP # _chem_comp.id IYP _chem_comp.name "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-18 _chem_comp.pdbx_modified_date 2013-08-23 _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 238.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IYP _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 4H06 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 IYP OP4 OP4 O 0 1 N N N -13.429 22.696 40.188 3.753 1.463 -0.348 OP4 IYP 1 IYP P P P 0 1 N N N -11.981 23.084 40.617 3.388 -0.082 -0.082 P IYP 2 IYP OP5 OP5 O 0 1 N N N -11.872 23.680 42.016 4.247 -1.015 -1.074 OP5 IYP 3 IYP OP6 OP6 O 0 1 N N N -11.064 23.737 39.607 3.708 -0.430 1.321 OP6 IYP 4 IYP OP1 OP1 O 0 1 N N N -11.097 21.730 40.796 1.818 -0.317 -0.349 OP1 IYP 5 IYP C1 C1 C 0 1 N N N -10.105 21.652 41.792 0.795 0.288 0.444 C1 IYP 6 IYP C2 C2 C 0 1 N N R -8.844 21.352 41.026 -0.577 -0.143 -0.078 C2 IYP 7 IYP O2 O2 O 0 1 N N N -7.808 22.042 41.743 -0.737 -1.551 0.109 O2 IYP 8 IYP C3 C3 C 0 1 N N S -8.602 19.826 41.033 -1.672 0.600 0.689 C3 IYP 9 IYP O3 O3 O 0 1 N N N -9.818 19.058 41.197 -1.512 2.008 0.502 O3 IYP 10 IYP C4 C4 C 0 1 Y N N -7.733 19.356 39.892 -3.023 0.176 0.175 C4 IYP 11 IYP N2 N2 N 0 1 Y N N -7.457 18.138 39.373 -3.826 -0.802 0.700 N2 IYP 12 IYP C6 C6 C 0 1 Y N N -6.542 18.357 38.394 -4.939 -0.856 -0.062 C6 IYP 13 IYP N1 N1 N 0 1 Y N N -6.258 19.674 38.309 -4.841 0.036 -1.010 N1 IYP 14 IYP C5 C5 C 0 1 Y N N -6.978 20.328 39.244 -3.676 0.688 -0.886 C5 IYP 15 IYP H1 H1 H 0 1 N N N -13.565 22.936 39.279 3.569 1.761 -1.250 H1 IYP 16 IYP H2 H2 H 0 1 N N N -11.229 24.379 42.014 5.204 -0.925 -0.969 H2 IYP 17 IYP H3 H3 H 0 1 N N N -10.017 22.606 42.332 0.905 -0.028 1.482 H3 IYP 18 IYP H4 H4 H 0 1 N N N -10.330 20.846 42.506 0.882 1.373 0.383 H4 IYP 19 IYP H5 H5 H 0 1 N N N -8.927 21.714 39.991 -0.653 0.093 -1.140 H5 IYP 20 IYP H6 H6 H 0 1 N N N -7.978 22.976 41.725 -0.681 -1.834 1.032 H6 IYP 21 IYP H7 H7 H 0 1 N N N -8.008 19.641 41.940 -1.596 0.364 1.751 H7 IYP 22 IYP H8 H8 H 0 1 N N N -10.316 19.405 41.928 -1.568 2.291 -0.421 H8 IYP 23 IYP H9 H9 H 0 1 N N N -7.846 17.260 39.652 -3.631 -1.352 1.474 H9 IYP 24 IYP H10 H10 H 0 1 N N N -6.105 17.589 37.773 -5.772 -1.526 0.088 H10 IYP 25 IYP H12 H12 H 0 1 N N N -6.970 21.389 39.448 -3.320 1.480 -1.528 H12 IYP 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 IYP N1 C6 DOUB Y N 1 IYP N1 C5 SING Y N 2 IYP C6 N2 SING Y N 3 IYP C5 C4 DOUB Y N 4 IYP N2 C4 SING Y N 5 IYP OP6 P DOUB N N 6 IYP C4 C3 SING N N 7 IYP OP4 P SING N N 8 IYP P OP1 SING N N 9 IYP P OP5 SING N N 10 IYP OP1 C1 SING N N 11 IYP C2 C3 SING N N 12 IYP C2 O2 SING N N 13 IYP C2 C1 SING N N 14 IYP C3 O3 SING N N 15 IYP OP4 H1 SING N N 16 IYP OP5 H2 SING N N 17 IYP C1 H3 SING N N 18 IYP C1 H4 SING N N 19 IYP C2 H5 SING N N 20 IYP O2 H6 SING N N 21 IYP C3 H7 SING N N 22 IYP O3 H8 SING N N 23 IYP N2 H9 SING N N 24 IYP C6 H10 SING N N 25 IYP C5 H12 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 IYP SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C(O)c1cncn1" IYP InChI InChI 1.03 "InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1" IYP InChIKey InChI 1.03 HFYBTHCYPKEDQQ-RITPCOANSA-N IYP SMILES_CANONICAL CACTVS 3.370 "O[C@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1" IYP SMILES CACTVS 3.370 "O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1" IYP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c([nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O" IYP SMILES "OpenEye OEToolkits" 1.7.6 "c1c([nH]cn1)C(C(COP(=O)(O)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 IYP "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate" IYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S)-3-(1H-imidazol-5-yl)-2,3-bis(oxidanyl)propyl] dihydrogen 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 IYP "Create component" 2012-09-18 PDBJ IYP "Initial release" 2013-08-28 RCSB #