data_CGG # _chem_comp.id CGG _chem_comp.name "Chlorogenic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-11 _chem_comp.pdbx_modified_date 2017-09-15 _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 354.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CGG _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 5MCB _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 CGG C1 C1 C 0 1 N N S 32.429 20.776 27.293 -4.397 0.554 -0.380 C1 CGG 1 CGG C2 C2 C 0 1 N N N 32.646 20.992 25.794 -4.828 -0.698 0.385 C2 CGG 2 CGG C3 C3 C 0 1 N N S 32.617 22.500 25.451 -3.826 -1.824 0.126 C3 CGG 3 CGG C4 C4 C 0 1 N N S 33.151 23.507 26.539 -2.437 -1.390 0.601 C4 CGG 4 CGG C5 C5 C 0 1 N N R 33.385 22.952 27.967 -2.006 -0.138 -0.165 C5 CGG 5 CGG C6 C6 C 0 1 N N N 34.301 23.989 29.946 0.352 -0.249 -0.377 C6 CGG 6 CGG C7 C7 C 0 1 N N N 35.439 24.556 30.703 1.667 0.111 0.009 C7 CGG 7 CGG C8 C8 C 0 1 N N N 35.320 24.909 31.987 2.729 -0.406 -0.647 C8 CGG 8 CGG C9 C9 C 0 1 Y N N 36.447 25.460 32.794 4.093 -0.034 -0.246 C9 CGG 9 CGG C10 C10 C 0 1 Y N N 37.731 25.728 32.288 4.295 0.851 0.818 C10 CGG 10 CGG C11 C11 C 0 1 Y N N 38.732 26.249 33.112 5.575 1.199 1.192 C11 CGG 11 CGG C12 C12 C 0 1 Y N N 38.482 26.514 34.459 6.666 0.673 0.514 C12 CGG 12 CGG O1 O1 O 0 1 N N N 33.316 18.518 27.229 -5.172 2.474 0.746 O1 CGG 13 CGG O2 O2 O 0 1 N N N 31.146 21.309 27.577 -4.354 0.267 -1.779 O2 CGG 14 CGG O3 O3 O 0 1 N N N 33.218 22.651 24.148 -4.229 -2.994 0.841 O3 CGG 15 CGG O4 O4 O 0 1 N N N 34.277 24.323 26.172 -2.480 -1.103 2.000 O4 CGG 16 CGG O5 O5 O 0 1 N N N 34.556 23.496 28.619 -0.709 0.268 0.278 O5 CGG 17 CGG O6 O6 O 0 1 N N N 33.165 23.899 30.409 0.178 -1.022 -1.300 O6 CGG 18 CGG O7 O7 O 0 1 N N N 39.495 27.011 35.252 7.925 1.020 0.887 O7 CGG 19 CGG O8 O8 O 0 1 N N N 36.919 26.477 36.279 7.546 -0.724 -1.208 O8 CGG 20 CGG C15 C13 C 0 1 N N N 33.512 21.455 28.079 -3.008 0.989 0.094 C15 CGG 21 CGG C C14 C 0 1 N N N 32.444 19.357 27.740 -5.384 1.664 -0.125 C CGG 22 CGG O O9 O 0 1 N N N 31.681 18.962 28.600 -6.500 1.753 -0.866 O CGG 23 CGG C14 C15 C 0 1 Y N N 36.200 25.728 34.138 5.195 -0.569 -0.925 C14 CGG 24 CGG C13 C16 C 0 1 Y N N 37.208 26.245 34.965 6.474 -0.211 -0.548 C13 CGG 25 CGG H1 H1 H 0 1 N N N 31.849 20.479 25.236 -4.861 -0.479 1.452 H1 CGG 26 CGG H2 H2 H 0 1 N N N 33.622 20.575 25.506 -5.817 -1.007 0.047 H2 CGG 27 CGG H3 H3 H 0 1 N N N 31.552 22.749 25.332 -3.793 -2.044 -0.941 H3 CGG 28 CGG H4 H4 H 0 1 N N N 32.319 24.215 26.666 -1.723 -2.193 0.416 H4 CGG 29 CGG H5 H5 H 0 1 N N N 32.507 23.244 28.562 -1.973 -0.357 -1.232 H5 CGG 30 CGG H6 H6 H 0 1 N N N 36.389 24.688 30.206 1.821 0.798 0.828 H6 CGG 31 CGG H7 H7 H 0 1 N N N 34.359 24.789 32.464 2.575 -1.093 -1.466 H7 CGG 32 CGG H8 H8 H 0 1 N N N 37.947 25.529 31.249 3.447 1.263 1.347 H8 CGG 33 CGG H9 H9 H 0 1 N N N 39.711 26.449 32.702 5.729 1.882 2.014 H9 CGG 34 CGG H10 H10 H 0 1 N N N 30.956 21.202 28.502 -5.202 -0.015 -2.149 H10 CGG 35 CGG H11 H11 H 0 1 N N N 33.218 23.569 23.903 -5.102 -3.327 0.591 H11 CGG 36 CGG H12 H12 H 0 1 N N N 34.510 24.887 26.900 -2.747 -1.854 2.548 H12 CGG 37 CGG H13 H13 H 0 1 N N N 39.172 27.138 36.136 8.311 0.439 1.557 H13 CGG 38 CGG H14 H14 H 0 1 N N N 37.688 26.824 36.716 7.877 -1.553 -0.836 H14 CGG 39 CGG H15 H15 H 0 1 N N N 33.430 21.163 29.136 -2.701 1.881 -0.451 H15 CGG 40 CGG H16 H16 H 0 1 N N N 34.492 21.144 27.688 -3.041 1.208 1.161 H16 CGG 41 CGG H17 H17 H 0 1 N N N 31.850 18.044 28.777 -7.103 2.481 -0.665 H17 CGG 42 CGG H18 H18 H 0 1 N N N 35.220 25.535 34.549 5.045 -1.256 -1.745 H18 CGG 43 # 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 CGG O3 C3 SING N N 1 CGG C3 C2 SING N N 2 CGG C3 C4 SING N N 3 CGG C2 C1 SING N N 4 CGG O4 C4 SING N N 5 CGG C4 C5 SING N N 6 CGG O1 C DOUB N N 7 CGG C1 O2 SING N N 8 CGG C1 C SING N N 9 CGG C1 C15 SING N N 10 CGG C O SING N N 11 CGG C5 C15 SING N N 12 CGG C5 O5 SING N N 13 CGG O5 C6 SING N N 14 CGG C6 O6 DOUB N N 15 CGG C6 C7 SING N N 16 CGG C7 C8 DOUB N E 17 CGG C8 C9 SING N N 18 CGG C10 C9 DOUB Y N 19 CGG C10 C11 SING Y N 20 CGG C9 C14 SING Y N 21 CGG C11 C12 DOUB Y N 22 CGG C14 C13 DOUB Y N 23 CGG C12 C13 SING Y N 24 CGG C12 O7 SING N N 25 CGG C13 O8 SING N N 26 CGG C2 H1 SING N N 27 CGG C2 H2 SING N N 28 CGG C3 H3 SING N N 29 CGG C4 H4 SING N N 30 CGG C5 H5 SING N N 31 CGG C7 H6 SING N N 32 CGG C8 H7 SING N N 33 CGG C10 H8 SING N N 34 CGG C11 H9 SING N N 35 CGG O2 H10 SING N N 36 CGG O3 H11 SING N N 37 CGG O4 H12 SING N N 38 CGG O7 H13 SING N N 39 CGG O8 H14 SING N N 40 CGG C15 H15 SING N N 41 CGG C15 H16 SING N N 42 CGG O H17 SING N N 43 CGG C14 H18 SING N N 44 # 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 CGG InChI InChI 1.03 "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16-/m0/s1" CGG InChIKey InChI 1.03 CWVRJTMFETXNAD-FWCWNIRPSA-N CGG SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(O)=O" CGG SMILES CACTVS 3.385 "O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O" CGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O)O" CGG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C=CC(=O)OC2CC(CC(C2O)O)(C(=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 CGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic 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 CGG "Create component" 2016-11-11 EBI CGG "Initial release" 2017-09-20 RCSB #