data_GT1 # _chem_comp.id GT1 _chem_comp.name "[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ginkgotoxin, phosphorylated" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 263.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GT1 _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 4EN4 _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 GT1 O1 O1 O 0 1 N N N 13.984 29.013 30.886 -4.120 -0.258 0.351 O1 GT1 1 GT1 C4 C4 C 0 1 Y N N 13.304 28.228 30.031 -2.931 0.377 0.174 C4 GT1 2 GT1 C6 C6 C 0 1 Y N N 12.014 28.524 29.709 -1.734 -0.320 0.298 C6 GT1 3 GT1 C1 C1 C 0 1 N N N 11.400 29.653 30.261 -1.727 -1.791 0.630 C1 GT1 4 GT1 O3 O3 O 0 1 N N N 11.906 30.767 29.472 -1.761 -2.552 -0.579 O3 GT1 5 GT1 C3 C3 C 0 1 N N N 11.373 32.017 29.906 -1.758 -3.966 -0.376 C3 GT1 6 GT1 C2 C2 C 0 1 Y N N 11.284 27.621 28.744 -0.547 0.370 0.109 C2 GT1 7 GT1 C5 C5 C 0 1 N N N 9.837 27.889 28.373 0.776 -0.341 0.233 C5 GT1 8 GT1 O2 O2 O 0 1 N N N 9.286 27.018 27.380 1.838 0.586 -0.006 O2 GT1 9 GT1 C8 C8 C 0 1 Y N N 11.992 26.568 28.255 -0.592 1.718 -0.194 C8 GT1 10 GT1 N1 N1 N 0 1 Y N N 13.296 26.309 28.590 -1.744 2.349 -0.304 N1 GT1 11 GT1 C7 C7 C 0 1 Y N N 13.900 27.149 29.480 -2.895 1.728 -0.138 C7 GT1 12 GT1 C9 C9 C 0 1 N N N 15.313 26.839 29.832 -4.184 2.496 -0.275 C9 GT1 13 GT1 P1 P1 P 0 1 N N N 7.741 27.152 27.042 3.392 0.169 0.044 P1 GT1 14 GT1 O4 O4 O 0 1 N N N 7.392 26.312 25.780 3.693 -0.460 1.350 O4 GT1 15 GT1 O5 O5 O 0 1 N N N 7.312 28.683 26.926 3.707 -0.875 -1.140 O5 GT1 16 GT1 O6 O6 O 0 1 N N N 6.899 26.477 28.182 4.306 1.482 -0.142 O6 GT1 17 GT1 H1 H1 H 0 1 N N N 13.424 29.722 31.179 -4.440 -0.247 1.263 H1 GT1 18 GT1 H2 H2 H 0 1 N N N 11.678 29.768 31.319 -0.822 -2.033 1.186 H2 GT1 19 GT1 H3 H3 H 0 1 N N N 10.306 29.581 30.175 -2.601 -2.030 1.235 H3 GT1 20 GT1 H4 H4 H 0 1 N N N 11.782 32.826 29.283 -1.785 -4.472 -1.341 H4 GT1 21 GT1 H5 H5 H 0 1 N N N 10.277 32.000 29.813 -0.853 -4.254 0.160 H5 GT1 22 GT1 H6 H6 H 0 1 N N N 11.649 32.188 30.957 -2.633 -4.251 0.208 H6 GT1 23 GT1 H7 H7 H 0 1 N N N 9.769 28.920 27.995 0.874 -0.755 1.236 H7 GT1 24 GT1 H8 H8 H 0 1 N N N 9.229 27.791 29.285 0.825 -1.146 -0.500 H8 GT1 25 GT1 H9 H9 H 0 1 N N N 11.500 25.899 27.565 0.330 2.263 -0.337 H9 GT1 26 GT1 H10 H10 H 0 1 N N N 15.639 25.942 29.285 -4.520 2.460 -1.311 H10 GT1 27 GT1 H11 H11 H 0 1 N N N 15.954 27.689 29.557 -4.943 2.051 0.369 H11 GT1 28 GT1 H12 H12 H 0 1 N N N 15.390 26.657 30.914 -4.022 3.533 0.018 H12 GT1 29 GT1 H13 H13 H 0 1 N N N 6.903 28.835 26.082 3.532 -0.530 -2.026 H13 GT1 30 GT1 H14 H14 H 0 1 N N N 6.405 25.749 27.823 5.256 1.306 -0.122 H14 GT1 31 # # 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 GT1 O4 P1 DOUB N N 1 GT1 O5 P1 SING N N 2 GT1 P1 O2 SING N N 3 GT1 P1 O6 SING N N 4 GT1 O2 C5 SING N N 5 GT1 C8 N1 DOUB Y N 6 GT1 C8 C2 SING Y N 7 GT1 C5 C2 SING N N 8 GT1 N1 C7 SING Y N 9 GT1 C2 C6 DOUB Y N 10 GT1 O3 C3 SING N N 11 GT1 O3 C1 SING N N 12 GT1 C7 C9 SING N N 13 GT1 C7 C4 DOUB Y N 14 GT1 C6 C4 SING Y N 15 GT1 C6 C1 SING N N 16 GT1 C4 O1 SING N N 17 GT1 O1 H1 SING N N 18 GT1 C1 H2 SING N N 19 GT1 C1 H3 SING N N 20 GT1 C3 H4 SING N N 21 GT1 C3 H5 SING N N 22 GT1 C3 H6 SING N N 23 GT1 C5 H7 SING N N 24 GT1 C5 H8 SING N N 25 GT1 C8 H9 SING N N 26 GT1 C9 H10 SING N N 27 GT1 C9 H11 SING N N 28 GT1 C9 H12 SING N N 29 GT1 O5 H13 SING N N 30 GT1 O6 H14 SING N N 31 # # 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 GT1 SMILES ACDLabs 12.01 "O=P(O)(O)OCc1cnc(c(O)c1COC)C" GT1 InChI InChI 1.03 "InChI=1S/C9H14NO6P/c1-6-9(11)8(5-15-2)7(3-10-6)4-16-17(12,13)14/h3,11H,4-5H2,1-2H3,(H2,12,13,14)" GT1 InChIKey InChI 1.03 RFYDYCIMPLKICN-UHFFFAOYSA-N GT1 SMILES_CANONICAL CACTVS 3.370 "COCc1c(O)c(C)ncc1CO[P](O)(O)=O" GT1 SMILES CACTVS 3.370 "COCc1c(O)c(C)ncc1CO[P](O)(O)=O" GT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)COC)O" GT1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)COC)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 GT1 "SYSTEMATIC NAME" ACDLabs 12.01 "[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" GT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-(methoxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyl 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 GT1 "Create component" 2012-04-13 RCSB GT1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GT1 _pdbx_chem_comp_synonyms.name "ginkgotoxin, phosphorylated" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##