data_ZHP # _chem_comp.id ZHP _chem_comp.name "(S)-1'-(2',3'-DIHYDROXYPROPYL)-HYDROXYPYRIDONE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ? _chem_comp.formula "C9 H14 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-28 _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 279.184 _chem_comp.one_letter_code N _chem_comp.three_letter_code ZHP _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 2JJA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ZHP P P P 0 1 N N N -6.252 -8.928 8.127 4.259 -0.235 -0.051 P ZHP 1 ZHP O1P O1P O 0 1 N N N -6.607 -10.378 8.235 4.924 -1.683 -0.282 O1P ZHP 2 ZHP O2P O2P O 0 1 N N N -6.825 -7.907 9.033 4.743 0.702 -1.089 O2P ZHP 3 ZHP O3G O3G O 0 1 N N N -4.675 -8.845 8.266 2.657 -0.359 -0.144 O3G ZHP 4 ZHP C3G C3G C 0 1 N N N -4.061 -9.404 9.411 1.784 0.771 -0.085 C3G ZHP 5 ZHP C2G C2G C 0 1 N N S -2.737 -8.702 9.650 0.333 0.300 -0.203 C2G ZHP 6 ZHP O2G O2G O 0 1 N N N -1.973 -9.518 10.505 -0.003 -0.497 0.934 O2G ZHP 7 ZHP C1G C1G C 0 1 N N N -1.973 -8.533 8.346 -0.594 1.516 -0.265 C1G ZHP 8 ZHP N1 N1 N 0 1 N N N -0.634 -7.947 8.511 -1.983 1.066 -0.378 N1 ZHP 9 ZHP C2 C2 C 0 1 N N S -0.544 -6.569 8.679 -2.789 0.826 0.825 C2 ZHP 10 ZHP C2M C2M C 0 1 N N N -1.749 -5.691 8.735 -3.759 1.992 1.032 C2M ZHP 11 ZHP C3 C3 C 0 1 N N N 0.789 -5.962 8.808 -3.569 -0.453 0.651 C3 ZHP 12 ZHP O3 O3 O 0 1 N N N 0.963 -4.642 9.013 -3.926 -1.186 1.740 O3 ZHP 13 ZHP C6 C6 C 0 1 N N N 0.453 -8.727 8.467 -2.562 0.864 -1.628 C6 ZHP 14 ZHP C5 C5 C 0 1 N N N 1.731 -8.218 8.591 -3.501 -0.084 -1.758 C5 ZHP 15 ZHP C4 C4 C 0 1 N N N 1.932 -6.844 8.753 -3.909 -0.866 -0.576 C4 ZHP 16 ZHP O4 O4 O 0 1 N N N 3.040 -6.285 8.888 -4.636 -2.007 -0.732 O4 ZHP 17 ZHP OXT OXT O 0 1 N Y N -6.425 -8.292 6.712 4.671 0.317 1.405 OXT ZHP 18 ZHP H1P H1P H 0 1 N N N -6.682 -10.752 7.365 5.890 -1.684 -0.239 H1P ZHP 19 ZHP HOT HOT H 0 1 N N N -6.460 -7.346 6.792 4.385 -0.248 2.135 HOT ZHP 20 ZHP HA1 1HA H 0 1 N N N -4.715 -9.269 10.285 1.923 1.288 0.864 HA1 ZHP 21 ZHP HB2 2HB H 0 1 N N N -3.890 -10.479 9.255 2.013 1.450 -0.906 HB2 ZHP 22 ZHP HA HA H 0 1 N N N -2.921 -7.708 10.085 0.215 -0.293 -1.110 HA ZHP 23 ZHP H2G H2G H 0 1 N N N -1.801 -10.350 10.079 0.078 -0.032 1.779 H2G ZHP 24 ZHP HB1 1HB H 0 1 N N N -1.856 -9.527 7.889 -0.476 2.109 0.642 HB1 ZHP 25 ZHP HC2 2HC H 0 1 N N N -2.553 -7.838 7.721 -0.337 2.124 -1.133 HC2 ZHP 26 ZHP H6 H6 H 0 1 N N N 0.326 -9.791 8.330 -2.261 1.461 -2.476 H6 ZHP 27 ZHP H2M1 1H2M H 0 0 N N N -1.997 -5.475 9.785 -4.416 2.076 0.166 H2M1 ZHP 28 ZHP H2M2 2H2M H 0 0 N N N -1.541 -4.749 8.206 -4.357 1.813 1.925 H2M2 ZHP 29 ZHP H2M3 3H2M H 0 0 N N N -2.597 -6.202 8.255 -3.195 2.917 1.151 H2M3 ZHP 30 ZHP H3 H3 H 0 1 N N N 1.004 -4.469 9.946 -4.422 -1.989 1.528 H3 ZHP 31 ZHP H5 H5 H 0 1 N N N 2.580 -8.885 8.563 -3.954 -0.272 -2.720 H5 ZHP 32 # 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 ZHP P O1P SING N N 1 ZHP P O2P DOUB N N 2 ZHP P O3G SING N N 3 ZHP P OXT SING N N 4 ZHP O3G C3G SING N N 5 ZHP C3G C2G SING N N 6 ZHP C2G O2G SING N N 7 ZHP C2G C1G SING N N 8 ZHP C1G N1 SING N N 9 ZHP N1 C2 SING N N 10 ZHP N1 C6 SING N N 11 ZHP C2 C2M SING N N 12 ZHP C2 C3 DOUB N N 13 ZHP C3 O3 SING N N 14 ZHP C3 C4 SING N N 15 ZHP C6 C5 DOUB N N 16 ZHP C5 C4 SING N N 17 ZHP C4 O4 DOUB N N 18 ZHP O1P H1P SING N N 19 ZHP OXT HOT SING N N 20 ZHP C3G HA1 SING N N 21 ZHP C3G HB2 SING N N 22 ZHP C2G HA SING N N 23 ZHP O2G H2G SING N N 24 ZHP C1G HB1 SING N N 25 ZHP C1G HC2 SING N N 26 ZHP C6 H6 SING N N 27 ZHP C2M H2M1 SING N N 28 ZHP C2M H2M2 SING N N 29 ZHP C2M H2M3 SING N N 30 ZHP O3 H3 SING N N 31 ZHP C5 H5 SING N N 32 # 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 ZHP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)CN1C(=C(O)C(=O)C=C1)C" ZHP SMILES_CANONICAL CACTVS 3.341 "CC1=C(O)C(=O)C=CN1C[C@H](O)CO[P](O)(O)=O" ZHP SMILES CACTVS 3.341 "CC1=C(O)C(=O)C=CN1C[CH](O)CO[P](O)(O)=O" ZHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C=CN1C[C@@H](COP(=O)(O)O)O)O" ZHP SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C=CN1CC(COP(=O)(O)O)O)O" ZHP InChI InChI 1.03 "InChI=1S/C9H14NO7P/c1-6-9(13)8(12)2-3-10(6)4-7(11)5-17-18(14,15)16/h2-3,7,11,13H,4-5H2,1H3,(H2,14,15,16)/t7-/m0/s1" ZHP InChIKey InChI 1.03 ZGKIDEITKNGVFV-ZETCQYMHSA-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 ZHP "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-3-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl)propyl dihydrogen phosphate" ZHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-3-(3-hydroxy-2-methyl-4-oxo-pyridin-1-yl)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 ZHP "Create component" 2008-03-28 EBI ZHP "Modify descriptor" 2011-06-04 RCSB #