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 
# 
