data_GTV # _chem_comp.id GTV _chem_comp.name "[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2019-04-12 _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 268.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GTV _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 6D18 _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 GTV C01 C1 C 0 1 N N N 24.518 15.641 5.316 5.345 0.858 -0.082 C01 GTV 1 GTV C02 C2 C 0 1 Y N N 23.398 16.298 6.158 3.857 0.625 -0.036 C02 GTV 2 GTV C03 C3 C 0 1 Y N N 23.503 16.339 7.487 2.993 1.709 0.021 C03 GTV 3 GTV C04 C4 C 0 1 Y N N 22.526 16.896 8.248 1.641 1.518 0.063 C04 GTV 4 GTV C05 C5 C 0 1 N N N 22.787 16.864 9.715 0.710 2.701 0.125 C05 GTV 5 GTV C06 C6 C 0 1 Y N N 21.374 17.470 7.633 1.124 0.218 0.049 C06 GTV 6 GTV C07 C7 C 0 1 N N N 20.270 18.129 8.276 -0.322 -0.021 0.093 C07 GTV 7 GTV C08 C8 C 0 1 N N N 20.167 18.375 9.737 -1.295 1.128 0.154 C08 GTV 8 GTV C13 C9 C 0 1 N N N 19.261 18.615 7.488 -0.759 -1.306 0.075 C13 GTV 9 GTV C14 C10 C 0 1 N N N 19.225 18.433 6.155 0.173 -2.364 0.017 C14 GTV 10 GTV C17 C11 C 0 1 Y N N 21.287 17.416 6.299 1.996 -0.883 -0.009 C17 GTV 11 GTV C18 C12 C 0 1 Y N N 22.311 16.828 5.541 3.367 -0.664 -0.057 C18 GTV 12 GTV O10 O1 O 0 1 N N N 19.144 17.389 11.861 -3.380 -0.455 1.166 O10 GTV 13 GTV O11 O2 O 0 1 N N N 19.574 15.732 10.353 -4.018 1.738 -0.137 O11 GTV 14 GTV O12 O3 O 0 1 N N N 17.610 17.367 10.136 -3.068 -0.272 -1.332 O12 GTV 15 GTV O15 O4 O 0 1 N N N 18.384 18.707 5.462 -0.232 -3.512 0.002 O15 GTV 16 GTV O16 O5 O 0 1 N N N 20.281 17.887 5.593 1.495 -2.137 -0.024 O16 GTV 17 GTV P09 P1 P 0 1 N N N 19.027 17.164 10.627 -2.991 0.500 -0.072 P09 GTV 18 GTV H1 H1 H 0 1 N N N 25.269 16.399 5.049 5.740 0.888 0.934 H1 GTV 19 GTV H2 H2 H 0 1 N N N 24.996 14.842 5.902 5.823 0.048 -0.633 H2 GTV 20 GTV H3 H3 H 0 1 N N N 24.085 15.215 4.399 5.549 1.806 -0.580 H3 GTV 21 GTV H4 H4 H 0 1 N N N 24.378 15.923 7.965 3.393 2.713 0.032 H4 GTV 22 GTV H5 H5 H 0 1 N N N 23.332 17.773 10.011 0.287 2.882 -0.863 H5 GTV 23 GTV H6 H6 H 0 1 N N N 21.831 16.817 10.257 -0.093 2.496 0.832 H6 GTV 24 GTV H7 H7 H 0 1 N N N 23.391 15.978 9.961 1.264 3.582 0.449 H7 GTV 25 GTV H8 H8 H 0 1 N N N 21.172 18.293 10.175 -1.216 1.619 1.124 H8 GTV 26 GTV H9 H9 H 0 1 N N N 19.782 19.394 9.892 -1.064 1.843 -0.635 H9 GTV 27 GTV H10 H10 H 0 1 N N N 18.460 19.168 7.956 -1.818 -1.518 0.107 H10 GTV 28 GTV H11 H11 H 0 1 N N N 22.234 16.797 4.464 4.047 -1.502 -0.106 H11 GTV 29 GTV H12 H12 H 0 1 N N N 18.301 17.641 12.219 -3.351 -0.014 2.026 H12 GTV 30 GTV H13 H13 H 0 1 N N N 18.908 15.217 9.913 -4.942 1.477 -0.256 H13 GTV 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 GTV C01 C02 SING N N 1 GTV O15 C14 DOUB N N 2 GTV C18 C02 DOUB Y N 3 GTV C18 C17 SING Y N 4 GTV O16 C14 SING N N 5 GTV O16 C17 SING N N 6 GTV C14 C13 SING N N 7 GTV C02 C03 SING Y N 8 GTV C17 C06 DOUB Y N 9 GTV C03 C04 DOUB Y N 10 GTV C13 C07 DOUB N N 11 GTV C06 C04 SING Y N 12 GTV C06 C07 SING N N 13 GTV C04 C05 SING N N 14 GTV C07 C08 SING N N 15 GTV C08 P09 SING N N 16 GTV O12 P09 DOUB N N 17 GTV O11 P09 SING N N 18 GTV P09 O10 SING N N 19 GTV C01 H1 SING N N 20 GTV C01 H2 SING N N 21 GTV C01 H3 SING N N 22 GTV C03 H4 SING N N 23 GTV C05 H5 SING N N 24 GTV C05 H6 SING N N 25 GTV C05 H7 SING N N 26 GTV C08 H8 SING N N 27 GTV C08 H9 SING N N 28 GTV C13 H10 SING N N 29 GTV C18 H11 SING N N 30 GTV O10 H12 SING N N 31 GTV O11 H13 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 GTV SMILES ACDLabs 12.01 "Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2" GTV InChI InChI 1.03 "InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)" GTV InChIKey InChI 1.03 APYPWKQCSUQQTA-UHFFFAOYSA-N GTV SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O" GTV SMILES CACTVS 3.385 "Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O" GTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C" GTV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C" # # 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 GTV "SYSTEMATIC NAME" ACDLabs 12.01 "[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid" GTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GTV "Create component" 2018-04-17 RCSB GTV "Initial release" 2019-04-17 RCSB ##