data_LLC # _chem_comp.id LLC _chem_comp.name "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-17 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 459.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLC _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 2R6Y _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 LLC C4 C4 C 0 1 Y N N 12.152 -0.510 28.656 1.701 -2.910 1.431 C4 LLC 1 LLC C5 C5 C 0 1 Y N N 13.383 -0.004 29.019 1.136 -4.164 1.347 C5 LLC 2 LLC C6 C6 C 0 1 Y N N 14.435 0.028 28.080 1.114 -4.838 0.132 C6 LLC 3 LLC C8 C8 C 0 1 Y N N 14.268 -0.443 26.778 1.661 -4.252 -1.003 C8 LLC 4 LLC C13 C13 C 0 1 Y N N 8.175 -4.256 25.962 3.280 2.524 -0.852 C13 LLC 5 LLC C15 C15 C 0 1 Y N N 6.008 -3.160 26.243 4.878 3.426 0.688 C15 LLC 6 LLC C20 C20 C 0 1 Y N N 11.527 -4.133 24.822 0.235 0.332 -1.428 C20 LLC 7 LLC C21 C21 C 0 1 Y N N 10.913 -3.348 23.852 -0.683 0.122 -2.460 C21 LLC 8 LLC C22 C22 C 0 1 Y N N 11.073 -3.586 22.504 -2.000 0.489 -2.293 C22 LLC 9 LLC C26 C26 C 0 1 N N N 13.061 -5.904 18.913 -5.612 2.147 0.374 C26 LLC 10 LLC C28 C28 C 0 1 N N N 12.209 -6.138 16.685 -7.757 1.085 -0.019 C28 LLC 11 LLC O19 O19 O 0 1 N N N 12.027 -4.252 27.114 2.035 -0.482 -2.678 O19 LLC 12 LLC C18 C18 C 0 1 N N N 11.307 -3.780 26.246 1.648 -0.061 -1.602 C18 LLC 13 LLC C33 C33 C 0 1 Y N N 12.354 -5.215 24.422 -0.186 0.919 -0.232 C33 LLC 14 LLC C32 C32 C 0 1 Y N N 12.496 -5.450 23.067 -1.505 1.284 -0.073 C32 LLC 15 LLC C23 C23 C 0 1 Y N N 11.871 -4.664 22.107 -2.416 1.069 -1.100 C23 LLC 16 LLC O24 O24 O 0 1 N N N 11.972 -4.870 20.767 -3.714 1.431 -0.940 O24 LLC 17 LLC C25 C25 C 0 1 N N N 12.774 -6.014 20.429 -4.101 1.905 0.351 C25 LLC 18 LLC N27 N27 N 0 1 N N N 11.824 -6.070 18.106 -6.315 0.869 0.202 N27 LLC 19 LLC C31 C31 C 0 1 N N N 10.950 -4.899 18.265 -6.145 0.007 1.391 C31 LLC 20 LLC C30 C30 C 0 1 N N N 10.384 -4.512 16.864 -7.477 -0.776 1.505 C30 LLC 21 LLC C29 C29 C 0 1 N N N 11.000 -5.561 15.895 -8.510 0.297 1.073 C29 LLC 22 LLC C1 C1 C 0 1 Y N N 10.256 -2.779 26.578 2.583 0.056 -0.484 C1 LLC 23 LLC C12 C12 C 0 1 Y N N 8.823 -3.059 26.427 3.317 1.285 -0.179 C12 LLC 24 LLC C14 C14 C 0 1 Y N N 6.784 -4.244 25.853 4.050 3.573 -0.421 C14 LLC 25 LLC O17 O17 O 0 1 N N N 4.650 -3.175 26.164 5.635 4.471 1.115 O17 LLC 26 LLC C16 C16 C 0 1 Y N N 6.617 -1.987 26.701 4.919 2.224 1.365 C16 LLC 27 LLC C11 C11 C 0 1 Y N N 7.981 -1.954 26.776 4.143 1.143 0.933 C11 LLC 28 LLC S10 S10 S 0 1 Y N N 9.104 -0.672 27.311 4.015 -0.483 1.592 S10 LLC 29 LLC C2 C2 C 0 1 Y N N 10.625 -1.530 27.044 2.853 -0.973 0.376 C2 LLC 30 LLC C3 C3 C 0 1 Y N N 11.967 -0.991 27.343 2.247 -2.314 0.291 C3 LLC 31 LLC C9 C9 C 0 1 Y N N 13.029 -0.951 26.406 2.228 -2.999 -0.928 C9 LLC 32 LLC O7 O7 O 0 1 N N N 15.634 0.520 28.500 0.556 -6.074 0.054 O7 LLC 33 LLC H4 H4 H 0 1 N N N 11.340 -0.537 29.368 1.717 -2.387 2.376 H4 LLC 34 LLC H5 H5 H 0 1 N N N 13.541 0.367 30.021 0.710 -4.623 2.227 H5 LLC 35 LLC H8 H8 H 0 1 N N N 15.085 -0.414 26.073 1.642 -4.780 -1.944 H8 LLC 36 LLC H13 H13 H 0 1 N N N 8.747 -5.136 25.706 2.644 2.645 -1.716 H13 LLC 37 LLC H21 H21 H 0 1 N N N 10.290 -2.524 24.166 -0.361 -0.328 -3.387 H21 LLC 38 LLC H22 H22 H 0 1 N N N 10.593 -2.955 21.771 -2.710 0.327 -3.091 H22 LLC 39 LLC H261 1H26 H 0 0 N N N 13.775 -6.691 18.631 -5.894 2.592 1.328 H261 LLC 40 LLC H262 2H26 H 0 0 N N N 13.471 -4.903 18.712 -5.883 2.823 -0.437 H262 LLC 41 LLC H281 1H28 H 0 0 N N N 12.411 -7.177 16.385 -7.989 2.147 0.062 H281 LLC 42 LLC H282 2H28 H 0 0 N N N 13.130 -5.570 16.487 -8.040 0.718 -1.006 H282 LLC 43 LLC H33 H33 H 0 1 N N N 12.855 -5.834 25.151 0.521 1.087 0.567 H33 LLC 44 LLC H32 H32 H 0 1 N N N 13.115 -6.274 22.743 -1.831 1.738 0.851 H32 LLC 45 LLC H251 1H25 H 0 0 N N N 12.234 -6.946 20.654 -3.580 2.838 0.567 H251 LLC 46 LLC H252 2H25 H 0 0 N N N 13.706 -6.036 21.012 -3.841 1.161 1.104 H252 LLC 47 LLC H311 1H31 H 0 0 N N N 11.525 -4.058 18.680 -5.312 -0.680 1.245 H311 LLC 48 LLC H312 2H31 H 0 0 N N N 10.125 -5.135 18.953 -5.983 0.615 2.281 H312 LLC 49 LLC H301 1H30 H 0 0 N N N 10.679 -3.490 16.584 -7.489 -1.627 0.823 H301 LLC 50 LLC H302 2H30 H 0 0 N N N 9.284 -4.519 16.842 -7.653 -1.099 2.531 H302 LLC 51 LLC H291 1H29 H 0 0 N N N 11.323 -5.094 14.953 -8.764 0.947 1.911 H291 LLC 52 LLC H292 2H29 H 0 0 N N N 10.279 -6.338 15.602 -9.404 -0.171 0.663 H292 LLC 53 LLC H14 H14 H 0 1 N N N 6.290 -5.115 25.448 4.014 4.518 -0.943 H14 LLC 54 LLC HO17 HO17 H 0 0 N N N 4.281 -3.178 27.040 6.518 4.505 0.721 HO17 LLC 55 LLC H16 H16 H 0 1 N N N 6.025 -1.130 26.988 5.563 2.114 2.224 H16 LLC 56 LLC H9 H9 H 0 1 N N N 12.875 -1.316 25.401 2.654 -2.544 -1.810 H9 LLC 57 LLC HO7 HO7 H 0 1 N N N 16.209 0.635 27.753 -0.402 -6.065 -0.082 HO7 LLC 58 # 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 LLC C29 C28 SING N N 1 LLC C29 C30 SING N N 2 LLC C28 N27 SING N N 3 LLC C30 C31 SING N N 4 LLC N27 C31 SING N N 5 LLC N27 C26 SING N N 6 LLC C26 C25 SING N N 7 LLC C25 O24 SING N N 8 LLC O24 C23 SING N N 9 LLC C23 C22 DOUB Y N 10 LLC C23 C32 SING Y N 11 LLC C22 C21 SING Y N 12 LLC C32 C33 DOUB Y N 13 LLC C21 C20 DOUB Y N 14 LLC C33 C20 SING Y N 15 LLC C20 C18 SING N N 16 LLC C14 C13 DOUB Y N 17 LLC C14 C15 SING Y N 18 LLC C13 C12 SING Y N 19 LLC O17 C15 SING N N 20 LLC C15 C16 DOUB Y N 21 LLC C18 C1 SING N N 22 LLC C18 O19 DOUB N N 23 LLC C9 C8 DOUB Y N 24 LLC C9 C3 SING Y N 25 LLC C12 C1 SING Y N 26 LLC C12 C11 DOUB Y N 27 LLC C1 C2 DOUB Y N 28 LLC C16 C11 SING Y N 29 LLC C11 S10 SING Y N 30 LLC C8 C6 SING Y N 31 LLC C2 S10 SING Y N 32 LLC C2 C3 SING Y N 33 LLC C3 C4 DOUB Y N 34 LLC C6 O7 SING N N 35 LLC C6 C5 DOUB Y N 36 LLC C4 C5 SING Y N 37 LLC C4 H4 SING N N 38 LLC C5 H5 SING N N 39 LLC C8 H8 SING N N 40 LLC C13 H13 SING N N 41 LLC C21 H21 SING N N 42 LLC C22 H22 SING N N 43 LLC C26 H261 SING N N 44 LLC C26 H262 SING N N 45 LLC C28 H281 SING N N 46 LLC C28 H282 SING N N 47 LLC C33 H33 SING N N 48 LLC C32 H32 SING N N 49 LLC C25 H251 SING N N 50 LLC C25 H252 SING N N 51 LLC C31 H311 SING N N 52 LLC C31 H312 SING N N 53 LLC C30 H301 SING N N 54 LLC C30 H302 SING N N 55 LLC C29 H291 SING N N 56 LLC C29 H292 SING N N 57 LLC C14 H14 SING N N 58 LLC O17 HO17 SING N N 59 LLC C16 H16 SING N N 60 LLC C9 H9 SING N N 61 LLC O7 HO7 SING N N 62 # 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 LLC SMILES ACDLabs 10.04 "O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCC4)cc5" LLC SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4" LLC SMILES CACTVS 3.341 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4" LLC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O" LLC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O" LLC InChI InChI 1.03 "InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2" LLC InChIKey InChI 1.03 JLERVPBPJHKRBJ-UHFFFAOYSA-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 LLC "SYSTEMATIC NAME" ACDLabs 10.04 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" LLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLC "Create component" 2007-09-17 PDBJ LLC "Modify aromatic_flag" 2011-06-04 RCSB LLC "Modify descriptor" 2011-06-04 RCSB #