data_DLM # _chem_comp.id DLM _chem_comp.name "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Delphinidin _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-10-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 303.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DLM _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 4REM _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 DLM O12 O12 O 1 1 Y N N 2.979 -4.364 15.095 0.741 0.626 0.006 O12 DLM 1 DLM C11 C11 C 0 1 Y N N 2.071 -3.399 15.454 -0.012 -0.320 -0.007 C11 DLM 2 DLM C14 C14 C 0 1 Y N N 0.781 -3.390 14.699 -1.469 -0.067 0.000 C14 DLM 3 DLM C15 C15 C 0 1 Y N N -0.153 -2.358 14.815 -2.156 0.028 1.212 C15 DLM 4 DLM C1 C1 C 0 1 Y N N 6.726 -4.662 17.026 4.746 0.365 -0.009 C1 DLM 5 DLM C2 C2 C 0 1 Y N N 5.874 -3.652 17.461 4.007 -0.785 -0.026 C2 DLM 6 DLM O21 O21 O 0 1 N N N -2.247 -1.353 14.233 -4.190 0.348 2.396 O21 DLM 7 DLM O22 O22 O 0 1 N N N -0.815 -5.649 12.277 -4.194 0.468 -2.368 O22 DLM 8 DLM C3 C3 C 0 1 Y N N 4.544 -3.509 16.809 2.603 -0.709 -0.021 C3 DLM 9 DLM C18 C18 C 0 1 Y N N -0.617 -4.577 13.096 -3.520 0.326 -1.195 C18 DLM 10 DLM C19 C19 C 0 1 Y N N 0.545 -4.471 13.852 -2.159 0.084 -1.204 C19 DLM 11 DLM C17 C17 C 0 1 Y N N -1.634 -3.504 13.190 -4.205 0.410 0.014 C17 DLM 12 DLM O24 O24 O 0 1 N N N -2.787 -3.567 12.466 -5.546 0.633 0.021 O24 DLM 13 DLM C16 C16 C 0 1 Y N N -1.350 -2.369 14.101 -3.518 0.266 1.216 C16 DLM 14 DLM C10 C10 C 0 1 Y N N 2.411 -2.433 16.550 0.441 -1.652 -0.031 C10 DLM 15 DLM O27 O27 O 0 1 N N N 1.550 -1.457 16.953 -0.436 -2.691 -0.046 O27 DLM 16 DLM C9 C9 C 0 1 Y N N 3.642 -2.525 17.191 1.801 -1.870 -0.038 C9 DLM 17 DLM C4 C4 C 0 1 Y N N 4.192 -4.454 15.723 1.957 0.552 0.002 C4 DLM 18 DLM C5 C5 C 0 1 Y N N 5.115 -5.427 15.359 2.744 1.714 0.018 C5 DLM 19 DLM C6 C6 C 0 1 Y N N 6.353 -5.529 15.998 4.118 1.612 0.013 C6 DLM 20 DLM O29 O29 O 0 1 N N N 7.222 -6.502 15.604 4.872 2.741 0.029 O29 DLM 21 DLM O30 O30 O 0 1 N N N 6.252 -2.812 18.464 4.626 -1.993 -0.047 O30 DLM 22 DLM H1 H1 H 0 1 N N N 0.058 -1.530 15.475 -1.624 -0.084 2.145 H1 DLM 23 DLM H2 H2 H 0 1 N N N 7.693 -4.777 17.492 5.825 0.309 -0.013 H2 DLM 24 DLM H3 H3 H 0 1 N N N -1.913 -0.713 14.850 -4.529 -0.499 2.716 H3 DLM 25 DLM H4 H4 H 0 1 N N N -0.071 -6.236 12.338 -4.243 1.380 -2.685 H4 DLM 26 DLM H5 H5 H 0 1 N N N 1.288 -5.251 13.781 -1.629 0.011 -2.143 H5 DLM 27 DLM H6 H6 H 0 1 N N N -3.318 -2.801 12.649 -6.079 -0.174 0.001 H6 DLM 28 DLM H7 H7 H 0 1 N N N 1.947 -0.953 17.653 -0.692 -2.977 -0.934 H7 DLM 29 DLM H8 H8 H 0 1 N N N 3.895 -1.834 17.982 2.225 -2.863 -0.056 H8 DLM 30 DLM H9 H9 H 0 1 N N N 4.870 -6.118 14.566 2.273 2.686 0.035 H9 DLM 31 DLM H10 H10 H 0 1 N N N 8.015 -6.449 16.124 5.094 3.053 0.917 H10 DLM 32 DLM H11 H11 H 0 1 N N N 7.123 -3.045 18.762 4.807 -2.358 0.830 H11 DLM 33 # # 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 DLM O22 C18 SING N N 1 DLM O24 C17 SING N N 2 DLM C18 C17 DOUB Y N 3 DLM C18 C19 SING Y N 4 DLM C17 C16 SING Y N 5 DLM C19 C14 DOUB Y N 6 DLM C16 O21 SING N N 7 DLM C16 C15 DOUB Y N 8 DLM C14 C15 SING Y N 9 DLM C14 C11 SING N N 10 DLM O12 C11 DOUB Y N 11 DLM O12 C4 SING Y N 12 DLM C5 C4 DOUB Y N 13 DLM C5 C6 SING Y N 14 DLM C11 C10 SING Y N 15 DLM O29 C6 SING N N 16 DLM C4 C3 SING Y N 17 DLM C6 C1 DOUB Y N 18 DLM C10 O27 SING N N 19 DLM C10 C9 DOUB Y N 20 DLM C3 C9 SING Y N 21 DLM C3 C2 DOUB Y N 22 DLM C1 C2 SING Y N 23 DLM C2 O30 SING N N 24 DLM C15 H1 SING N N 25 DLM C1 H2 SING N N 26 DLM O21 H3 SING N N 27 DLM O22 H4 SING N N 28 DLM C19 H5 SING N N 29 DLM O24 H6 SING N N 30 DLM O27 H7 SING N N 31 DLM C9 H8 SING N N 32 DLM C5 H9 SING N N 33 DLM O29 H10 SING N N 34 DLM O30 H11 SING N N 35 # # 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 DLM SMILES ACDLabs 12.01 "Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2cc3O" DLM InChI InChI 1.03 "InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1" DLM InChIKey InChI 1.03 JKHRCGUTYDNCLE-UHFFFAOYSA-O DLM SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3" DLM SMILES CACTVS 3.385 "Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3" DLM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)O)O)O" DLM SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)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 DLM "SYSTEMATIC NAME" ACDLabs 12.01 "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium" DLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3,5,7-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DLM "Create component" 2014-10-15 PDBJ DLM "Initial release" 2015-01-21 RCSB DLM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DLM _pdbx_chem_comp_synonyms.name Delphinidin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##