data_HSI # _chem_comp.id HSI _chem_comp.name "(3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXOBUTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-23 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 396.907 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HSI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 HSI C60 C60 C 0 1 N N N 7.105 20.237 -19.783 -7.693 -5.017 1.132 C60 HSI 1 HSI C56 C56 C 0 1 N N N 8.649 20.353 -19.850 -7.760 -3.542 0.732 C56 HSI 2 HSI C52 C52 C 0 1 N N N 9.236 19.446 -20.966 -6.343 -2.969 0.658 C52 HSI 3 HSI C48 C48 C 0 1 N N N 10.206 20.238 -21.887 -6.410 -1.494 0.257 C48 HSI 4 HSI C44 C44 C 0 1 N N N 10.663 19.379 -23.099 -4.993 -0.921 0.184 C44 HSI 5 HSI C40 C40 C 0 1 N N N 12.197 19.138 -23.076 -5.060 0.554 -0.217 C40 HSI 6 HSI C9 C9 C 0 1 N N R 12.593 17.735 -22.526 -3.656 1.160 -0.169 C9 HSI 7 HSI C5 C5 C 0 1 N N N 12.963 17.839 -21.018 -3.739 2.664 -0.437 C5 HSI 8 HSI C3 C3 C 0 1 N N N 12.684 16.540 -20.302 -4.453 3.339 0.705 C3 HSI 9 HSI O1 O1 O 0 1 N N N 13.390 15.484 -20.719 -4.576 4.676 0.723 O1 HSI 10 HSI O4 O4 O 0 1 N N N 11.859 16.471 -19.403 -4.914 2.678 1.605 O4 HSI 11 HSI C11 C11 C 0 1 N N N 13.752 17.182 -23.334 -2.792 0.509 -1.218 C11 HSI 12 HSI O12 O12 O 0 1 N N N 13.501 16.273 -24.110 -3.291 0.093 -2.242 O12 HSI 13 HSI C13 C13 C 0 1 Y N N 15.191 17.659 -23.245 -1.345 0.379 -1.001 C13 HSI 14 HSI C14 C14 C 0 1 Y N N 15.441 18.930 -22.707 -0.769 0.855 0.184 C14 HSI 15 HSI C16 C16 C 0 1 Y N N 16.740 19.432 -22.608 0.575 0.734 0.385 C16 HSI 16 HSI C18 C18 C 0 1 Y N N 17.822 18.667 -23.050 1.379 0.134 -0.593 C18 HSI 17 HSI C25 C25 C 0 1 N N N 19.168 19.187 -22.947 2.789 0.008 -0.381 C25 HSI 18 HSI C26 C26 C 0 1 N N N 20.285 19.611 -22.874 3.946 -0.096 -0.208 C26 HSI 19 HSI C27 C27 C 0 1 Y N N 21.627 20.125 -22.778 5.356 -0.222 0.004 C27 HSI 20 HSI C28 C28 C 0 1 Y N N 22.573 19.465 -21.988 5.934 0.246 1.188 C28 HSI 21 HSI C30 C30 C 0 1 Y N N 23.876 19.965 -21.894 7.293 0.121 1.385 C30 HSI 22 HSI C32 C32 C 0 1 Y N N 24.232 21.124 -22.589 8.085 -0.468 0.413 C32 HSI 23 HSI CL1 CL1 CL 0 0 N N N 25.863 21.749 -22.471 9.795 -0.623 0.670 CL1 HSI 24 HSI C33 C33 C 0 1 Y N N 23.286 21.783 -23.379 7.520 -0.934 -0.762 C33 HSI 25 HSI C35 C35 C 0 1 Y N N 21.984 21.284 -23.474 6.162 -0.820 -0.970 C35 HSI 26 HSI C19 C19 C 0 1 Y N N 17.590 17.398 -23.583 0.803 -0.342 -1.777 C19 HSI 27 HSI C21 C21 C 0 1 Y N N 16.288 16.897 -23.675 -0.542 -0.226 -1.977 C21 HSI 28 HSI H601 1H60 H 0 0 N N N 6.784 20.210 -18.731 -7.214 -5.108 2.107 H601 HSI 29 HSI H602 2H60 H 0 0 N N N 6.650 21.105 -20.282 -8.703 -5.426 1.185 H602 HSI 30 HSI H603 3H60 H 0 0 N N N 6.785 19.314 -20.288 -7.116 -5.570 0.390 H603 HSI 31 HSI H561 1H56 H 0 0 N N N 8.918 21.398 -20.063 -8.240 -3.452 -0.243 H561 HSI 32 HSI H562 2H56 H 0 0 N N N 9.064 20.029 -18.884 -8.337 -2.990 1.473 H562 HSI 33 HSI H521 1H52 H 0 0 N N N 9.788 18.618 -20.497 -5.864 -3.060 1.633 H521 HSI 34 HSI H522 2H52 H 0 0 N N N 8.405 19.068 -21.580 -5.766 -3.521 -0.084 H522 HSI 35 HSI H481 1H48 H 0 0 N N N 9.689 21.134 -22.261 -6.890 -1.404 -0.717 H481 HSI 36 HSI H482 2H48 H 0 0 N N N 11.095 20.513 -21.301 -6.987 -0.942 0.999 H482 HSI 37 HSI H441 1H44 H 0 0 N N N 10.150 18.407 -23.059 -4.514 -1.012 1.158 H441 HSI 38 HSI H442 2H44 H 0 0 N N N 10.410 19.920 -24.023 -4.416 -1.473 -0.558 H442 HSI 39 HSI H401 1H40 H 0 0 N N N 12.574 19.222 -24.106 -5.457 0.638 -1.228 H401 HSI 40 HSI H402 2H40 H 0 0 N N N 12.637 19.889 -22.404 -5.710 1.089 0.475 H402 HSI 41 HSI H9 H9 H 0 1 N N N 11.740 17.047 -22.621 -3.221 0.990 0.816 H9 HSI 42 HSI H51 1H5 H 0 1 N N N 14.034 18.074 -20.928 -2.733 3.073 -0.530 H51 HSI 43 HSI H52 2H5 H 0 1 N N N 12.352 18.631 -20.560 -4.289 2.837 -1.362 H52 HSI 44 HSI HO1 HO1 H 0 1 N N N 13.143 14.718 -20.214 -5.042 5.063 1.477 HO1 HSI 45 HSI H14 H14 H 0 1 N N N 14.613 19.532 -22.363 -1.388 1.318 0.938 H14 HSI 46 HSI H16 H16 H 0 1 N N N 16.909 20.413 -22.189 1.020 1.100 1.299 H16 HSI 47 HSI H28 H28 H 0 1 N N N 22.298 18.570 -21.451 5.317 0.706 1.946 H28 HSI 48 HSI H30 H30 H 0 1 N N N 24.607 19.455 -21.284 7.740 0.482 2.299 H30 HSI 49 HSI H33 H33 H 0 1 N N N 23.561 22.678 -23.916 8.144 -1.392 -1.516 H33 HSI 50 HSI H35 H35 H 0 1 N N N 21.254 21.794 -24.085 5.721 -1.188 -1.885 H35 HSI 51 HSI H19 H19 H 0 1 N N N 18.421 16.800 -23.926 1.423 -0.804 -2.531 H19 HSI 52 HSI H21 H21 H 0 1 N N N 16.124 15.910 -24.082 -0.986 -0.596 -2.889 H21 HSI 53 # # 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 HSI C60 C56 SING N N 1 HSI C60 H601 SING N N 2 HSI C60 H602 SING N N 3 HSI C60 H603 SING N N 4 HSI C56 C52 SING N N 5 HSI C56 H561 SING N N 6 HSI C56 H562 SING N N 7 HSI C52 C48 SING N N 8 HSI C52 H521 SING N N 9 HSI C52 H522 SING N N 10 HSI C48 C44 SING N N 11 HSI C48 H481 SING N N 12 HSI C48 H482 SING N N 13 HSI C44 C40 SING N N 14 HSI C44 H441 SING N N 15 HSI C44 H442 SING N N 16 HSI C40 C9 SING N N 17 HSI C40 H401 SING N N 18 HSI C40 H402 SING N N 19 HSI C9 C11 SING N N 20 HSI C9 C5 SING N N 21 HSI C9 H9 SING N N 22 HSI C5 C3 SING N N 23 HSI C5 H51 SING N N 24 HSI C5 H52 SING N N 25 HSI C3 O1 SING N N 26 HSI C3 O4 DOUB N N 27 HSI O1 HO1 SING N N 28 HSI C11 O12 DOUB N N 29 HSI C11 C13 SING N N 30 HSI C13 C21 SING Y N 31 HSI C13 C14 DOUB Y N 32 HSI C14 C16 SING Y N 33 HSI C14 H14 SING N N 34 HSI C16 C18 DOUB Y N 35 HSI C16 H16 SING N N 36 HSI C18 C19 SING Y N 37 HSI C18 C25 SING N N 38 HSI C25 C26 TRIP N N 39 HSI C26 C27 SING N N 40 HSI C27 C35 SING Y N 41 HSI C27 C28 DOUB Y N 42 HSI C28 C30 SING Y N 43 HSI C28 H28 SING N N 44 HSI C30 C32 DOUB Y N 45 HSI C30 H30 SING N N 46 HSI C32 C33 SING Y N 47 HSI C32 CL1 SING N N 48 HSI C33 C35 DOUB Y N 49 HSI C33 H33 SING N N 50 HSI C35 H35 SING N N 51 HSI C19 C21 DOUB Y N 52 HSI C19 H19 SING N N 53 HSI C21 H21 SING N N 54 # # 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 HSI SMILES ACDLabs 10.04 "Clc2ccc(C#Cc1ccc(C(=O)C(CC(=O)O)CCCCCC)cc1)cc2" HSI SMILES_CANONICAL CACTVS 3.341 "CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2" HSI SMILES CACTVS 3.341 "CCCCCC[CH](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2" HSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[C@H](CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl" HSI SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl" HSI InChI InChI 1.03 "InChI=1S/C24H25ClO3/c1-2-3-4-5-6-21(17-23(26)27)24(28)20-13-9-18(10-14-20)7-8-19-11-15-22(25)16-12-19/h9-16,21H,2-6,17H2,1H3,(H,26,27)/t21-/m1/s1" HSI InChIKey InChI 1.03 UOBFNJXLVSPHNN-OAQYLSRUSA-N # # 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 HSI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-({4-[(4-chlorophenyl)ethynyl]phenyl}carbonyl)nonanoic acid" HSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]carbonylnonanoic 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 HSI "Create component" 2007-05-23 RCSB HSI "Modify descriptor" 2011-06-04 RCSB HSI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HSI _pdbx_chem_comp_synonyms.name "(4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXOBUTANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##