data_IG2 # _chem_comp.id IG2 _chem_comp.name "(2S,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 2013-09-25 _chem_comp.pdbx_modified_date 2014-09-19 _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 IG2 _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 4MU3 _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 IG2 O4 O4 O 0 1 N N N -22.650 -41.330 -14.250 -3.661 -1.191 -0.623 O4 IG2 1 IG2 P6 P6 P 0 1 N N N -23.742 -40.703 -13.409 -3.393 0.131 -0.013 P6 IG2 2 IG2 O6 O6 O 0 1 N N N -23.684 -39.222 -13.491 -4.252 1.258 -0.776 O6 IG2 3 IG2 O5 O5 O 0 1 N N N -25.132 -41.218 -13.679 -3.811 0.098 1.541 O5 IG2 4 IG2 O3 O3 O 0 1 N N N -23.485 -41.100 -11.875 -1.825 0.473 -0.140 O3 IG2 5 IG2 C1 C1 C 0 1 N N N -22.225 -40.818 -11.312 -0.797 -0.394 0.344 C1 IG2 6 IG2 C2 C2 C 0 1 N N S -22.108 -41.394 -9.915 0.571 0.231 0.064 C2 IG2 7 IG2 O2 O2 O 0 1 N N N -22.906 -40.692 -8.976 0.778 0.311 -1.348 O2 IG2 8 IG2 C3 C3 C 0 1 N N S -20.674 -41.432 -9.391 1.665 -0.635 0.692 C3 IG2 9 IG2 O1 O1 O 0 1 N N N -19.669 -41.698 -10.329 1.543 -1.977 0.215 O1 IG2 10 IG2 C4 C4 C 0 1 Y N N -20.207 -40.308 -8.288 3.017 -0.089 0.313 C4 IG2 11 IG2 N1 N1 N 0 1 Y N N -18.883 -40.024 -8.088 3.784 0.773 1.049 N1 IG2 12 IG2 C6 C6 C 0 1 Y N N -18.777 -39.085 -7.148 4.913 1.004 0.345 C6 IG2 13 IG2 N3 N3 N 0 1 Y N N -20.002 -38.717 -6.696 4.858 0.325 -0.769 N3 IG2 14 IG2 C5 C5 C 0 1 Y N N -20.905 -39.444 -7.370 3.706 -0.360 -0.812 C5 IG2 15 IG2 H1 H1 H 0 1 N N N -22.968 -38.964 -14.059 -5.208 1.116 -0.741 H1 IG2 16 IG2 H2 H2 H 0 1 N N N -25.098 -41.879 -14.360 -3.663 0.933 2.006 H2 IG2 17 IG2 H3 H3 H 0 1 N N N -21.442 -41.256 -11.948 -0.919 -0.537 1.418 H3 IG2 18 IG2 H4 H4 H 0 1 N N N -22.090 -39.727 -11.263 -0.867 -1.358 -0.161 H4 IG2 19 IG2 H5 H5 H 0 1 N N N -22.462 -42.435 -9.962 0.608 1.231 0.494 H5 IG2 20 IG2 H6 H6 H 0 1 N N N -22.804 -41.084 -8.117 0.757 -0.545 -1.797 H6 IG2 21 IG2 H7 H7 H 0 1 N N N -20.683 -42.342 -8.773 1.560 -0.624 1.776 H7 IG2 22 IG2 H8 H8 H 0 1 N N N -18.823 -41.698 -9.896 1.626 -2.063 -0.745 H8 IG2 23 IG2 H9 H9 H 0 1 N N N -18.118 -40.452 -8.570 3.559 1.149 1.914 H9 IG2 24 IG2 H10 H10 H 0 1 N N N -17.843 -38.673 -6.794 5.727 1.644 0.652 H10 IG2 25 IG2 H12 H12 H 0 1 N N N -21.976 -39.391 -7.246 3.385 -1.012 -1.611 H12 IG2 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 IG2 O4 P6 DOUB N N 1 IG2 O5 P6 SING N N 2 IG2 O6 P6 SING N N 3 IG2 P6 O3 SING N N 4 IG2 O3 C1 SING N N 5 IG2 C1 C2 SING N N 6 IG2 O1 C3 SING N N 7 IG2 C2 C3 SING N N 8 IG2 C2 O2 SING N N 9 IG2 C3 C4 SING N N 10 IG2 C4 N1 SING Y N 11 IG2 C4 C5 DOUB Y N 12 IG2 N1 C6 SING Y N 13 IG2 C5 N3 SING Y N 14 IG2 C6 N3 DOUB Y N 15 IG2 O6 H1 SING N N 16 IG2 O5 H2 SING N N 17 IG2 C1 H3 SING N N 18 IG2 C1 H4 SING N N 19 IG2 C2 H5 SING N N 20 IG2 O2 H6 SING N N 21 IG2 C3 H7 SING N N 22 IG2 O1 H8 SING N N 23 IG2 N1 H9 SING N N 24 IG2 C6 H10 SING N N 25 IG2 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 IG2 SMILES ACDLabs 12.01 "O=P(O)(O)OCC(O)C(O)c1cncn1" IG2 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-/m0/s1" IG2 InChIKey InChI 1.03 HFYBTHCYPKEDQQ-WDSKDSINSA-N IG2 SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1" IG2 SMILES CACTVS 3.385 "O[CH](CO[P](O)(O)=O)[CH](O)c1[nH]cnc1" IG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c([nH]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O" IG2 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 IG2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate" IG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,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 IG2 "Create component" 2013-09-25 RCSB IG2 "Initial release" 2014-09-24 RCSB #