data_LNY # _chem_comp.id LNY _chem_comp.name ;2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 330.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNY _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 5HMY _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 LNY C1 C1 C 0 1 N N N 18.091 60.360 13.373 3.623 2.275 0.806 C1 LNY 1 LNY C2 C2 C 0 1 Y N N 18.070 61.518 12.404 2.664 1.113 0.758 C2 LNY 2 LNY C3 C3 C 0 1 Y N N 17.817 62.798 12.892 3.143 -0.181 0.857 C3 LNY 3 LNY O1 O1 O 0 1 N N N 20.462 60.036 13.521 3.674 1.963 -1.529 O1 LNY 4 LNY O2 O2 O 0 1 N N N 18.437 67.299 13.244 3.591 -4.432 -0.604 O2 LNY 5 LNY O3 O3 O 0 1 N N N 19.795 65.733 12.648 2.910 -2.497 -1.426 O3 LNY 6 LNY C11 C4 C 0 1 Y N N 18.069 62.381 6.316 -2.980 1.702 0.213 C11 LNY 7 LNY C12 C5 C 0 1 Y N N 18.955 61.322 6.419 -3.529 0.455 0.218 C12 LNY 8 LNY C13 C6 C 0 1 N N N 19.340 60.545 5.404 -4.927 0.168 0.104 C13 LNY 9 LNY C14 C7 C 0 1 N N N 19.652 59.758 4.582 -6.074 -0.067 0.011 C14 LNY 10 LNY C15 C8 C 0 1 N N N 20.010 58.684 3.647 -7.511 -0.362 -0.106 C15 LNY 11 LNY C16 C9 C 0 1 Y N N 18.239 61.311 11.022 1.311 1.343 0.620 C16 LNY 12 LNY O O4 O 0 1 N N N 19.362 60.245 15.365 4.946 3.613 -0.793 O LNY 13 LNY C C10 C 0 1 N N N 19.395 60.214 14.129 4.083 2.605 -0.591 C LNY 14 LNY C8 C11 C 0 1 Y N N 18.240 62.408 10.136 0.424 0.266 0.582 C8 LNY 15 LNY C7 C12 C 0 1 Y N N 17.961 63.686 10.643 0.914 -1.038 0.683 C7 LNY 16 LNY C4 C13 C 0 1 Y N N 17.788 63.888 12.020 2.270 -1.254 0.814 C4 LNY 17 LNY C5 C14 C 0 1 N N N 17.434 65.265 12.558 2.800 -2.660 0.923 C5 LNY 18 LNY C6 C15 C 0 1 N N N 18.638 66.146 12.828 3.104 -3.190 -0.455 C6 LNY 19 LNY C9 C16 C 0 1 Y N N 18.363 62.231 8.652 -1.027 0.505 0.441 C9 LNY 20 LNY C10 C17 C 0 1 Y N N 17.760 62.913 7.581 -1.613 1.728 0.336 C10 LNY 21 LNY S S1 S 0 1 Y N N 19.289 60.889 8.042 -2.258 -0.749 0.385 S LNY 22 LNY O4 O5 O 0 1 N N N 21.278 58.955 3.068 -8.003 0.152 -1.346 O4 LNY 23 LNY H1 H1 H 0 1 N N N 17.282 60.506 14.104 3.123 3.141 1.238 H1 LNY 24 LNY H2 H2 H 0 1 N N N 17.913 59.433 12.808 4.485 2.010 1.418 H2 LNY 25 LNY H3 H3 H 0 1 N N N 17.643 62.948 13.947 4.203 -0.355 0.969 H3 LNY 26 LNY H4 H4 H 0 1 N N N 19.269 67.738 13.376 3.770 -4.728 -1.507 H4 LNY 27 LNY H5 H5 H 0 1 N N N 17.667 62.751 5.384 -3.574 2.599 0.117 H5 LNY 28 LNY H6 H6 H 0 1 N N N 19.251 58.623 2.853 -7.665 -1.440 -0.073 H6 LNY 29 LNY H7 H7 H 0 1 N N N 20.052 57.727 4.188 -8.046 0.107 0.720 H7 LNY 30 LNY H8 H8 H 0 1 N N N 18.368 60.309 10.639 0.939 2.354 0.543 H8 LNY 31 LNY H9 H9 H 0 1 N N N 20.238 60.116 15.709 5.212 3.787 -1.706 H9 LNY 32 LNY H10 H10 H 0 1 N N N 17.879 64.523 9.966 0.233 -1.876 0.654 H10 LNY 33 LNY H11 H11 H 0 1 N N N 16.793 65.771 11.821 3.711 -2.659 1.521 H11 LNY 34 LNY H12 H12 H 0 1 N N N 16.880 65.137 13.500 2.053 -3.294 1.399 H12 LNY 35 LNY H13 H13 H 0 1 N N N 17.116 63.770 7.717 -1.046 2.648 0.346 H13 LNY 36 LNY H14 H14 H 0 1 N N N 21.506 58.258 2.464 -8.946 -0.007 -1.490 H14 LNY 37 # 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 LNY O4 C15 SING N N 1 LNY C15 C14 SING N N 2 LNY C14 C13 TRIP N N 3 LNY C13 C12 SING N N 4 LNY C11 C12 DOUB Y N 5 LNY C11 C10 SING Y N 6 LNY C12 S SING Y N 7 LNY C10 C9 DOUB Y N 8 LNY S C9 SING Y N 9 LNY C9 C8 SING N N 10 LNY C8 C7 DOUB Y N 11 LNY C8 C16 SING Y N 12 LNY C7 C4 SING Y N 13 LNY C16 C2 DOUB Y N 14 LNY C4 C5 SING N N 15 LNY C4 C3 DOUB Y N 16 LNY C2 C3 SING Y N 17 LNY C2 C1 SING N N 18 LNY C5 C6 SING N N 19 LNY O3 C6 DOUB N N 20 LNY C6 O2 SING N N 21 LNY C1 C SING N N 22 LNY O1 C DOUB N N 23 LNY C O SING N N 24 LNY C1 H1 SING N N 25 LNY C1 H2 SING N N 26 LNY C3 H3 SING N N 27 LNY O2 H4 SING N N 28 LNY C11 H5 SING N N 29 LNY C15 H6 SING N N 30 LNY C15 H7 SING N N 31 LNY C16 H8 SING N N 32 LNY O H9 SING N N 33 LNY C7 H10 SING N N 34 LNY C5 H11 SING N N 35 LNY C5 H12 SING N N 36 LNY C10 H13 SING N N 37 LNY O4 H14 SING N N 38 # 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 LNY SMILES ACDLabs 12.01 "C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O" LNY InChI InChI 1.03 "InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)" LNY InChIKey InChI 1.03 GUHLJLFVRKYNRL-UHFFFAOYSA-N LNY SMILES_CANONICAL CACTVS 3.385 "OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2" LNY SMILES CACTVS 3.385 "OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2" LNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O" LNY SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=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 LNY "SYSTEMATIC NAME" ACDLabs 12.01 ;2,2'-{5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]benzene-1,3-diyl}diacetic acid ; LNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3-(2-hydroxy-2-oxoethyl)-5-[5-(3-oxidanylprop-1-ynyl)thiophen-2-yl]phenyl]ethanoic 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 LNY "Create component" 2016-01-21 PDBJ LNY "Initial release" 2016-03-30 RCSB #