data_HJZ # _chem_comp.id HJZ _chem_comp.name "3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 376.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJZ _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 3MF5 _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 HJZ S1 S1 S 0 1 Y N N 120.516 73.785 31.418 -1.850 -1.615 1.319 S1 HJZ 1 HJZ C2 C2 C 0 1 Y N N 118.975 73.595 32.144 -2.122 -0.552 -0.055 C2 HJZ 2 HJZ C3 C3 C 0 1 Y N N 119.115 72.974 33.358 -0.990 -0.461 -0.805 C3 HJZ 3 HJZ C4 C4 C 0 1 Y N N 120.359 72.669 33.635 0.076 -1.199 -0.335 C4 HJZ 4 HJZ C5 C5 C 0 1 Y N N 121.281 73.014 32.744 -0.189 -1.903 0.821 C5 HJZ 5 HJZ C6 C6 C 0 1 Y N N 117.857 74.055 31.400 -3.393 0.142 -0.351 C6 HJZ 6 HJZ C7 C7 C 0 1 N N N 122.694 72.827 32.716 0.735 -2.734 1.502 C7 HJZ 7 HJZ C8 C8 C 0 1 Y N N 120.688 72.010 34.894 1.394 -1.230 -1.012 C8 HJZ 8 HJZ O9 O9 O 0 1 N N N 123.315 73.306 31.751 1.893 -2.789 1.130 O9 HJZ 9 HJZ O10 O10 O 0 1 N N N 123.434 72.273 33.468 0.333 -3.463 2.564 O10 HJZ 10 HJZ C11 C11 C 0 1 Y N N 120.728 70.647 35.102 2.268 -0.151 -0.893 C11 HJZ 11 HJZ C12 C12 C 0 1 Y N N 121.392 71.007 37.506 3.855 -1.290 -2.278 C12 HJZ 12 HJZ C13 C13 C 0 1 Y N N 121.356 72.449 37.287 2.995 -2.367 -2.394 C13 HJZ 13 HJZ C14 C14 C 0 1 Y N N 121.085 70.110 36.410 3.494 -0.186 -1.526 C14 HJZ 14 HJZ C15 C15 C 0 1 Y N N 121.005 72.969 35.996 1.767 -2.343 -1.766 C15 HJZ 15 HJZ C16 C16 C 0 1 Y N N 116.614 73.383 31.717 -4.494 -0.023 0.490 C16 HJZ 16 HJZ C17 C17 C 0 1 Y N N 115.553 74.814 29.924 -5.775 1.441 -0.907 C17 HJZ 17 HJZ C18 C18 C 0 1 Y N N 116.761 75.469 29.604 -4.685 1.613 -1.742 C18 HJZ 18 HJZ C19 C19 C 0 1 Y N N 115.474 73.784 30.954 -5.678 0.627 0.208 C19 HJZ 19 HJZ C20 C20 C 0 1 Y N N 117.923 75.089 30.319 -3.495 0.969 -1.471 C20 HJZ 20 HJZ C21 C21 C 0 1 N N N 120.372 69.693 33.968 1.875 1.053 -0.076 C21 HJZ 21 HJZ C22 C22 C 0 1 N N N 121.334 68.561 33.754 2.945 1.320 0.985 C22 HJZ 22 HJZ C23 C23 C 0 1 N N N 120.710 67.595 32.662 2.546 2.542 1.815 C23 HJZ 23 HJZ C24 C24 C 0 1 N N N 119.266 67.180 32.935 2.419 3.761 0.899 C24 HJZ 24 HJZ C25 C25 C 0 1 N N N 118.275 68.352 33.272 1.349 3.493 -0.161 C25 HJZ 25 HJZ C26 C26 C 0 1 N N N 118.883 69.221 34.398 1.748 2.272 -0.991 C26 HJZ 26 HJZ C27 C27 C 0 1 N N N 118.678 66.312 31.799 2.020 4.983 1.729 C27 HJZ 27 HJZ H3 H3 H 0 1 N N N 118.287 72.759 34.017 -0.932 0.140 -1.700 H3 HJZ 28 HJZ HO10 HO10 H 0 0 N N N 124.324 72.335 33.141 1.033 -3.997 2.963 HO10 HJZ 29 HJZ H12 H12 H 0 1 N N N 121.646 70.611 38.478 4.816 -1.313 -2.771 H12 HJZ 30 HJZ H13 H13 H 0 1 N N N 121.593 73.125 38.096 3.285 -3.228 -2.978 H13 HJZ 31 HJZ H14 H14 H 0 1 N N N 121.121 69.041 36.562 4.172 0.650 -1.435 H14 HJZ 32 HJZ H15 H15 H 0 1 N N N 120.971 74.035 35.824 1.096 -3.184 -1.858 H15 HJZ 33 HJZ H16 H16 H 0 1 N N N 116.552 72.625 32.484 -4.420 -0.659 1.360 H16 HJZ 34 HJZ H17 H17 H 0 1 N N N 114.655 75.085 29.388 -6.703 1.947 -1.123 H17 HJZ 35 HJZ H18 H18 H 0 1 N N N 116.798 76.233 28.841 -4.767 2.250 -2.610 H18 HJZ 36 HJZ H19 H19 H 0 1 N N N 114.523 73.309 31.146 -6.531 0.500 0.858 H19 HJZ 37 HJZ H20 H20 H 0 1 N N N 118.870 75.551 30.081 -2.645 1.105 -2.123 H20 HJZ 38 HJZ H21 H21 H 0 1 N N N 120.423 70.172 32.979 0.919 0.864 0.412 H21 HJZ 39 HJZ H22 H22 H 0 1 N N N 122.302 68.950 33.404 3.035 0.452 1.637 H22 HJZ 40 HJZ H22A H22A H 0 0 N N N 121.489 68.015 34.696 3.901 1.509 0.497 H22A HJZ 41 HJZ H23 H23 H 0 1 N N N 120.733 68.120 31.696 1.589 2.353 2.303 H23 HJZ 42 HJZ H23A H23A H 0 0 N N N 121.323 66.682 32.630 3.308 2.733 2.570 H23A HJZ 43 HJZ H24 H24 H 0 1 N N N 119.352 66.581 33.853 3.375 3.950 0.411 H24 HJZ 44 HJZ H25 H25 H 0 1 N N N 118.115 68.969 32.376 0.393 3.305 0.327 H25 HJZ 45 HJZ H25A H25A H 0 0 N N N 117.312 67.937 33.605 1.258 4.362 -0.813 H25A HJZ 46 HJZ H26 H26 H 0 1 N N N 118.938 68.634 35.326 2.704 2.461 -1.479 H26 HJZ 47 HJZ H26A H26A H 0 0 N N N 118.250 70.106 34.561 0.986 2.081 -1.747 H26A HJZ 48 HJZ H27 H27 H 0 1 N N N 117.640 66.041 32.044 2.782 5.174 2.485 H27 HJZ 49 HJZ H27A H27A H 0 0 N N N 118.696 66.880 30.857 1.929 5.852 1.077 H27A HJZ 50 HJZ H27B H27B H 0 0 N N N 119.279 65.398 31.688 1.063 4.794 2.217 H27B HJZ 51 # 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 HJZ S1 C2 SING Y N 1 HJZ S1 C5 SING Y N 2 HJZ C6 C2 SING Y N 3 HJZ C2 C3 DOUB Y N 4 HJZ C3 C4 SING Y N 5 HJZ C3 H3 SING N N 6 HJZ C5 C4 DOUB Y N 7 HJZ C4 C8 SING Y N 8 HJZ C7 C5 SING N N 9 HJZ C20 C6 DOUB Y N 10 HJZ C6 C16 SING Y N 11 HJZ O9 C7 DOUB N N 12 HJZ C7 O10 SING N N 13 HJZ C8 C11 DOUB Y N 14 HJZ C8 C15 SING Y N 15 HJZ O10 HO10 SING N N 16 HJZ C21 C11 SING N N 17 HJZ C11 C14 SING Y N 18 HJZ C14 C12 DOUB Y N 19 HJZ C13 C12 SING Y N 20 HJZ C12 H12 SING N N 21 HJZ C15 C13 DOUB Y N 22 HJZ C13 H13 SING N N 23 HJZ C14 H14 SING N N 24 HJZ C15 H15 SING N N 25 HJZ C19 C16 DOUB Y N 26 HJZ C16 H16 SING N N 27 HJZ C18 C17 DOUB Y N 28 HJZ C17 C19 SING Y N 29 HJZ C17 H17 SING N N 30 HJZ C18 C20 SING Y N 31 HJZ C18 H18 SING N N 32 HJZ C19 H19 SING N N 33 HJZ C20 H20 SING N N 34 HJZ C22 C21 SING N N 35 HJZ C21 C26 SING N N 36 HJZ C21 H21 SING N N 37 HJZ C23 C22 SING N N 38 HJZ C22 H22 SING N N 39 HJZ C22 H22A SING N N 40 HJZ C23 C24 SING N N 41 HJZ C23 H23 SING N N 42 HJZ C23 H23A SING N N 43 HJZ C27 C24 SING N N 44 HJZ C24 C25 SING N N 45 HJZ C24 H24 SING N N 46 HJZ C25 C26 SING N N 47 HJZ C25 H25 SING N N 48 HJZ C25 H25A SING N N 49 HJZ C26 H26 SING N N 50 HJZ C26 H26A SING N N 51 HJZ C27 H27 SING N N 52 HJZ C27 H27A SING N N 53 HJZ C27 H27B 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 HJZ SMILES ACDLabs 12.01 "O=C(O)c3sc(cc3c1c(cccc1)C2CCC(C)CC2)c4ccccc4" HJZ SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4" HJZ SMILES CACTVS 3.370 "C[CH]1CC[CH](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4" HJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1CCC(CC1)c2ccccc2c3cc(sc3C(=O)O)c4ccccc4" HJZ SMILES "OpenEye OEToolkits" 1.7.0 "CC1CCC(CC1)c2ccccc2c3cc(sc3C(=O)O)c4ccccc4" HJZ InChI InChI 1.03 "InChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)/t16-,17-" HJZ InChIKey InChI 1.03 XAWPFEPCAOCGHU-QAQDUYKDSA-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 HJZ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid" HJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[2-(4-methylcyclohexyl)phenyl]-5-phenyl-thiophene-2-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 HJZ "Create component" 2010-04-02 RCSB HJZ "Modify aromatic_flag" 2011-06-04 RCSB HJZ "Modify descriptor" 2011-06-04 RCSB #