data_ZGR # _chem_comp.id ZGR _chem_comp.name "2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-01 _chem_comp.pdbx_modified_date 2016-06-24 _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 336.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZGR _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 5C8X _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 ZGR C1 C1 C 0 1 Y N N -29.378 24.000 17.283 4.683 -0.484 0.259 C1 ZGR 1 ZGR C2 C2 C 0 1 Y N N -30.672 24.374 16.969 5.840 0.221 0.622 C2 ZGR 2 ZGR C3 C3 C 0 1 Y N N -31.467 23.601 16.141 5.881 1.598 0.484 C3 ZGR 3 ZGR O2 O1 O 0 1 N N N -31.182 25.519 17.474 6.917 -0.445 1.108 O2 ZGR 4 ZGR C4 C4 C 0 1 Y N N -30.989 22.417 15.615 4.781 2.286 -0.011 C4 ZGR 5 ZGR O4 O2 O 0 1 N N N -31.793 21.669 14.807 4.832 3.637 -0.136 O4 ZGR 6 ZGR C5 C5 C 0 1 Y N N -29.692 22.021 15.922 3.629 1.603 -0.375 C5 ZGR 7 ZGR C6 C6 C 0 1 Y N N -28.895 22.802 16.756 3.570 0.220 -0.250 C6 ZGR 8 ZGR O6P O3 O 0 1 N N N -25.593 19.941 20.051 -3.442 0.728 0.369 O6P ZGR 9 ZGR C6P C7 C 0 1 N N N -26.730 19.864 19.614 -3.600 -0.189 -0.401 C6P ZGR 10 ZGR C7P C8 C 0 1 N N N -27.858 20.559 20.335 -4.977 -0.761 -0.618 C7P ZGR 11 ZGR C8P C9 C 0 1 N N N -27.344 21.210 21.619 -5.986 -0.006 0.249 C8P ZGR 12 ZGR C9P C10 C 0 1 N N N -27.118 22.712 21.457 -7.384 -0.587 0.028 C9P ZGR 13 ZGR C10 C11 C 0 1 N N S -25.849 23.061 20.689 -8.393 0.168 0.896 C10 ZGR 14 ZGR O10 O4 O 0 1 N N N -25.807 24.474 20.463 -8.475 1.526 0.459 O10 ZGR 15 ZGR C11 C12 C 0 1 N N N -24.616 22.651 21.471 -9.768 -0.492 0.770 C11 ZGR 16 ZGR C5P C13 C 0 1 N N N -27.021 19.056 18.369 -2.420 -0.761 -1.143 C5P ZGR 17 ZGR C4P C14 C 0 1 N N N -25.894 19.197 17.346 -1.151 -0.006 -0.743 C4P ZGR 18 ZGR C3P C15 C 0 1 N N N -25.786 20.594 16.740 0.047 -0.586 -1.498 C3P ZGR 19 ZGR C2P C16 C 0 1 N N N -27.163 21.147 16.477 1.297 0.157 -1.104 C2P ZGR 20 ZGR C1P C17 C 0 1 N N N -27.532 22.298 17.033 2.346 -0.508 -0.635 C1P ZGR 21 ZGR C12 C18 C 0 1 N N N -28.595 24.914 18.208 4.632 -1.944 0.402 C12 ZGR 22 ZGR O13 O5 O 0 1 N N N -29.224 25.759 18.871 5.023 -2.736 -0.618 O13 ZGR 23 ZGR O12 O6 O 0 1 N N N -27.347 24.904 18.281 4.238 -2.441 1.440 O12 ZGR 24 ZGR H1 H1 H 0 1 N N N -32.469 23.926 15.904 6.772 2.140 0.764 H1 ZGR 25 ZGR H2 H2 H 0 1 N N N -30.530 25.943 18.020 7.543 -0.730 0.428 H2 ZGR 26 ZGR H3 H3 H 0 1 N N N -32.636 22.097 14.714 4.535 4.116 0.649 H3 ZGR 27 ZGR H4 H4 H 0 1 N N N -29.300 21.102 15.511 2.778 2.146 -0.759 H4 ZGR 28 ZGR H5 H5 H 0 1 N N N -28.284 21.334 19.681 -5.251 -0.658 -1.668 H5 ZGR 29 ZGR H6 H6 H 0 1 N N N -28.636 19.823 20.587 -4.979 -1.816 -0.345 H6 ZGR 30 ZGR H7 H7 H 0 1 N N N -28.082 21.047 22.418 -5.712 -0.110 1.299 H7 ZGR 31 ZGR H8 H8 H 0 1 N N N -26.391 20.737 21.899 -5.983 1.049 -0.025 H8 ZGR 32 ZGR H9 H9 H 0 1 N N N -27.053 23.163 22.458 -7.658 -0.484 -1.022 H9 ZGR 33 ZGR H10 H10 H 0 1 N N N -27.978 23.136 20.918 -7.386 -1.642 0.302 H10 ZGR 34 ZGR H11 H11 H 0 1 N N N -25.857 22.525 19.729 -8.070 0.139 1.936 H11 ZGR 35 ZGR H12 H12 H 0 1 N N N -26.334 24.689 19.703 -9.097 2.065 0.966 H12 ZGR 36 ZGR H13 H13 H 0 1 N N N -24.639 21.566 21.650 -10.091 -0.463 -0.271 H13 ZGR 37 ZGR H14 H14 H 0 1 N N N -23.715 22.909 20.896 -9.706 -1.528 1.103 H14 ZGR 38 ZGR H15 H15 H 0 1 N N N -24.600 23.181 22.435 -10.487 0.046 1.388 H15 ZGR 39 ZGR H16 H16 H 0 1 N N N -27.960 19.413 17.921 -2.309 -1.816 -0.893 H16 ZGR 40 ZGR H17 H17 H 0 1 N N N -27.126 17.996 18.645 -2.581 -0.657 -2.216 H17 ZGR 41 ZGR H18 H18 H 0 1 N N N -26.072 18.478 16.532 -1.261 1.049 -0.994 H18 ZGR 42 ZGR H19 H19 H 0 1 N N N -24.942 18.960 17.843 -0.989 -0.109 0.330 H19 ZGR 43 ZGR H20 H20 H 0 1 N N N -25.228 20.539 15.794 0.158 -1.641 -1.247 H20 ZGR 44 ZGR H21 H21 H 0 1 N N N -25.255 21.255 17.440 -0.114 -0.483 -2.571 H21 ZGR 45 ZGR H22 H22 H 0 1 N N N -27.849 20.610 15.838 1.340 1.232 -1.202 H22 ZGR 46 ZGR H23 H23 H 0 1 N N N -26.855 22.849 17.669 2.303 -1.583 -0.537 H23 ZGR 47 ZGR H24 H24 H 0 1 N N N -28.613 26.298 19.360 4.971 -3.691 -0.477 H24 ZGR 48 # 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 ZGR O4 C4 SING N N 1 ZGR C4 C5 SING Y N 2 ZGR C4 C3 DOUB Y N 3 ZGR C5 C6 DOUB Y N 4 ZGR C3 C2 SING Y N 5 ZGR C2P C3P SING N N 6 ZGR C2P C1P DOUB N E 7 ZGR C3P C4P SING N N 8 ZGR C6 C1P SING N N 9 ZGR C6 C1 SING Y N 10 ZGR C2 C1 DOUB Y N 11 ZGR C2 O2 SING N N 12 ZGR C1 C12 SING N N 13 ZGR C4P C5P SING N N 14 ZGR C12 O12 DOUB N N 15 ZGR C12 O13 SING N N 16 ZGR C5P C6P SING N N 17 ZGR C6P O6P DOUB N N 18 ZGR C6P C7P SING N N 19 ZGR C7P C8P SING N N 20 ZGR O10 C10 SING N N 21 ZGR C10 C9P SING N N 22 ZGR C10 C11 SING N N 23 ZGR C9P C8P SING N N 24 ZGR C3 H1 SING N N 25 ZGR O2 H2 SING N N 26 ZGR O4 H3 SING N N 27 ZGR C5 H4 SING N N 28 ZGR C7P H5 SING N N 29 ZGR C7P H6 SING N N 30 ZGR C8P H7 SING N N 31 ZGR C8P H8 SING N N 32 ZGR C9P H9 SING N N 33 ZGR C9P H10 SING N N 34 ZGR C10 H11 SING N N 35 ZGR O10 H12 SING N N 36 ZGR C11 H13 SING N N 37 ZGR C11 H14 SING N N 38 ZGR C11 H15 SING N N 39 ZGR C5P H16 SING N N 40 ZGR C5P H17 SING N N 41 ZGR C4P H18 SING N N 42 ZGR C4P H19 SING N N 43 ZGR C3P H20 SING N N 44 ZGR C3P H21 SING N N 45 ZGR C2P H22 SING N N 46 ZGR C1P H23 SING N N 47 ZGR O13 H24 SING N N 48 # 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 ZGR SMILES ACDLabs 12.01 "c1(C(=O)O)c(O)cc(cc1\C=C\CCCC(=O)CCCC(C)O)O" ZGR InChI InChI 1.03 "InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1" ZGR InChIKey InChI 1.03 KZABMNZGZHPCFB-QBODLPLBSA-N ZGR SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1C(O)=O" ZGR SMILES CACTVS 3.385 "C[CH](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1C(O)=O" ZGR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](CCCC(=O)CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O" ZGR SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCCC(=O)CCCC=Cc1cc(cc(c1C(=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 ZGR "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid" ZGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(oxidanyl)-6-[(E,10S)-10-oxidanyl-6-oxidanylidene-undec-1-enyl]benzoic 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 ZGR "Create component" 2015-07-01 PDBJ ZGR "Initial release" 2016-06-29 RCSB #