data_LLB # _chem_comp.id LLB _chem_comp.name "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 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 487.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLB _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 2R6W _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 LLB C4 C4 C 0 1 Y N N 10.708 53.348 59.636 -3.111 -2.009 0.374 C4 LLB 1 LLB C5 C5 C 0 1 Y N N 10.201 54.609 60.134 -2.525 -3.094 1.056 C5 LLB 2 LLB C6 C6 C 0 1 Y N N 8.792 54.813 60.291 -2.855 -4.384 0.725 C6 LLB 3 LLB C7 C7 C 0 1 N N N 11.739 56.655 71.394 8.858 -2.226 0.841 C7 LLB 4 LLB C15 C15 C 0 1 N N N 13.235 53.952 59.751 -1.974 -0.040 1.581 C15 LLB 5 LLB C20 C20 C 0 1 Y N N 14.197 55.095 63.794 1.995 1.005 0.488 C20 LLB 6 LLB C21 C21 C 0 1 Y N N 14.814 55.776 62.711 1.536 1.276 1.771 C21 LLB 7 LLB C22 C22 C 0 1 Y N N 14.495 55.392 61.370 0.249 0.939 2.129 C22 LLB 8 LLB C28 C28 C 0 1 N N N 15.248 56.412 65.463 3.637 1.132 -1.225 C28 LLB 9 LLB O17 O17 O 0 1 N N N 13.888 54.429 58.839 -2.348 0.106 2.731 O17 LLB 10 LLB C12 C12 C 0 1 Y N N 12.124 53.006 59.443 -2.892 -0.576 0.576 C12 LLB 11 LLB C11 C11 C 0 1 Y N N 12.299 51.684 58.965 -3.628 0.216 -0.263 C11 LLB 12 LLB C14 C14 C 0 1 Y N N 13.605 51.045 58.654 -3.592 1.690 -0.266 C14 LLB 13 LLB C54 C54 C 0 1 Y N N 14.614 50.977 59.610 -3.444 2.385 -1.470 C54 LLB 14 LLB C53 C53 C 0 1 Y N N 15.855 50.378 59.278 -3.412 3.762 -1.468 C53 LLB 15 LLB C52 C52 C 0 1 Y N N 16.065 49.866 57.988 -3.526 4.460 -0.272 C52 LLB 16 LLB O59 O59 O 0 1 N N N 17.263 49.276 57.619 -3.493 5.818 -0.275 O59 LLB 17 LLB C51 C51 C 0 1 Y N N 15.045 49.923 57.010 -3.673 3.774 0.927 C51 LLB 18 LLB C50 C50 C 0 1 Y N N 13.806 50.526 57.360 -3.712 2.397 0.934 C50 LLB 19 LLB S10 S10 S 0 1 Y N N 10.774 50.935 58.757 -4.616 -0.756 -1.334 S10 LLB 20 LLB C3 C3 C 0 1 Y N N 9.847 52.301 59.291 -4.026 -2.263 -0.646 C3 LLB 21 LLB C2 C2 C 0 1 Y N N 8.454 52.484 59.442 -4.350 -3.584 -0.973 C2 LLB 22 LLB C1 C1 C 0 1 Y N N 7.942 53.747 59.939 -3.774 -4.634 -0.289 C1 LLB 23 LLB O13 O13 O 0 1 N N N 6.593 53.899 60.035 -4.095 -5.915 -0.615 O13 LLB 24 LLB C16 C16 C 0 1 Y N N 13.562 54.328 61.160 -0.594 0.324 1.201 C16 LLB 25 LLB C19 C19 C 0 1 Y N N 13.277 54.073 63.596 1.158 0.397 -0.440 C19 LLB 26 LLB C18 C18 C 0 1 Y N N 12.950 53.682 62.285 -0.128 0.052 -0.088 C18 LLB 27 LLB O27 O27 O 0 1 N N N 14.415 55.346 65.119 3.264 1.338 0.139 O27 LLB 28 LLB C29 C29 C 0 1 N N N 15.433 56.318 66.975 5.119 1.468 -1.405 C29 LLB 29 LLB N61 N61 N 0 1 N N N 14.351 56.608 67.917 5.933 0.522 -0.631 N61 LLB 30 LLB C66 C66 C 0 1 N N N 13.542 55.366 68.168 6.002 -0.783 -1.300 C66 LLB 31 LLB C65 C65 C 0 1 N N N 12.469 55.496 69.268 6.733 -1.782 -0.400 C65 LLB 32 LLB C64 C64 C 0 1 N N N 12.963 56.240 70.552 8.143 -1.262 -0.108 C64 LLB 33 LLB C63 C63 C 0 1 N N N 13.775 57.496 70.260 8.045 0.120 0.544 C63 LLB 34 LLB C62 C62 C 0 1 N N N 14.843 57.206 69.197 7.276 1.063 -0.383 C62 LLB 35 LLB H5 H5 H 0 1 N N N 10.890 55.401 60.389 -1.810 -2.909 1.844 H5 LLB 36 LLB H6 H6 H 0 1 N N N 8.398 55.747 60.664 -2.399 -5.208 1.254 H6 LLB 37 LLB H71 1H7 H 0 1 N N N 12.035 56.754 72.449 8.923 -3.211 0.377 H71 LLB 38 LLB H72 2H7 H 0 1 N N N 11.353 57.619 71.030 9.862 -1.855 1.047 H72 LLB 39 LLB H73 3H7 H 0 1 N N N 10.955 55.888 71.304 8.298 -2.299 1.773 H73 LLB 40 LLB H21 H21 H 0 1 N N N 15.516 56.575 62.898 2.188 1.752 2.489 H21 LLB 41 LLB H22 H22 H 0 1 N N N 14.951 55.897 60.531 -0.108 1.150 3.127 H22 LLB 42 LLB H281 1H28 H 0 0 N N N 16.216 56.333 64.946 3.466 0.090 -1.494 H281 LLB 43 LLB H282 2H28 H 0 0 N N N 14.813 57.378 65.168 3.037 1.776 -1.867 H282 LLB 44 LLB H54 H54 H 0 1 N N N 14.452 51.378 60.600 -3.355 1.843 -2.400 H54 LLB 45 LLB H53 H53 H 0 1 N N N 16.639 50.315 60.018 -3.297 4.300 -2.398 H53 LLB 46 LLB HO59 HO59 H 0 0 N N N 17.274 49.141 56.679 -4.367 6.232 -0.296 HO59 LLB 47 LLB H51 H51 H 0 1 N N N 15.203 49.518 56.021 -3.766 4.320 1.853 H51 LLB 48 LLB H50 H50 H 0 1 N N N 13.014 50.587 56.629 -3.826 1.864 1.866 H50 LLB 49 LLB H2 H2 H 0 1 N N N 7.772 51.686 59.188 -5.065 -3.782 -1.758 H2 LLB 50 LLB HO13 HO13 H 0 0 N N N 6.342 53.934 60.951 -3.525 -6.302 -1.293 HO13 LLB 51 LLB H19 H19 H 0 1 N N N 12.817 53.583 64.441 1.518 0.192 -1.438 H19 LLB 52 LLB H18 H18 H 0 1 N N N 12.233 52.890 62.124 -0.776 -0.424 -0.809 H18 LLB 53 LLB H291 1H29 H 0 0 N N N 15.717 55.273 67.170 5.382 1.396 -2.460 H291 LLB 54 LLB H292 2H29 H 0 0 N N N 16.144 57.133 67.176 5.306 2.482 -1.052 H292 LLB 55 LLB H661 1H66 H 0 0 N N N 13.028 55.107 67.230 4.993 -1.143 -1.498 H661 LLB 56 LLB H662 2H66 H 0 0 N N N 14.251 54.600 68.515 6.542 -0.680 -2.242 H662 LLB 57 LLB H651 1H65 H 0 0 N N N 11.622 56.062 68.852 6.186 -1.895 0.536 H651 LLB 58 LLB H652 2H65 H 0 0 N N N 12.196 54.475 69.573 6.798 -2.746 -0.904 H652 LLB 59 LLB H64 H64 H 0 1 N N N 13.620 55.536 71.084 8.703 -1.186 -1.041 H64 LLB 60 LLB H631 1H63 H 0 0 N N N 14.267 57.831 71.185 7.519 0.036 1.495 H631 LLB 61 LLB H632 2H63 H 0 0 N N N 13.100 58.279 69.885 9.047 0.513 0.716 H632 LLB 62 LLB H621 1H62 H 0 0 N N N 15.559 56.496 69.637 7.810 1.157 -1.329 H621 LLB 63 LLB H622 2H62 H 0 0 N N N 15.270 58.183 68.927 7.192 2.044 0.085 H622 LLB 64 # 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 LLB C51 C50 DOUB Y N 1 LLB C51 C52 SING Y N 2 LLB C50 C14 SING Y N 3 LLB O59 C52 SING N N 4 LLB C52 C53 DOUB Y N 5 LLB C14 C11 SING Y N 6 LLB C14 C54 DOUB Y N 7 LLB S10 C11 SING Y N 8 LLB S10 C3 SING Y N 9 LLB O17 C15 DOUB N N 10 LLB C11 C12 DOUB Y N 11 LLB C53 C54 SING Y N 12 LLB C3 C2 DOUB Y N 13 LLB C3 C4 SING Y N 14 LLB C2 C1 SING Y N 15 LLB C12 C4 SING Y N 16 LLB C12 C15 SING N N 17 LLB C4 C5 DOUB Y N 18 LLB C15 C16 SING N N 19 LLB C1 O13 SING N N 20 LLB C1 C6 DOUB Y N 21 LLB C5 C6 SING Y N 22 LLB C16 C22 DOUB Y N 23 LLB C16 C18 SING Y N 24 LLB C22 C21 SING Y N 25 LLB C18 C19 DOUB Y N 26 LLB C21 C20 DOUB Y N 27 LLB C19 C20 SING Y N 28 LLB C20 O27 SING N N 29 LLB O27 C28 SING N N 30 LLB C28 C29 SING N N 31 LLB C29 N61 SING N N 32 LLB N61 C66 SING N N 33 LLB N61 C62 SING N N 34 LLB C66 C65 SING N N 35 LLB C62 C63 SING N N 36 LLB C65 C64 SING N N 37 LLB C63 C64 SING N N 38 LLB C64 C7 SING N N 39 LLB C5 H5 SING N N 40 LLB C6 H6 SING N N 41 LLB C7 H71 SING N N 42 LLB C7 H72 SING N N 43 LLB C7 H73 SING N N 44 LLB C21 H21 SING N N 45 LLB C22 H22 SING N N 46 LLB C28 H281 SING N N 47 LLB C28 H282 SING N N 48 LLB C54 H54 SING N N 49 LLB C53 H53 SING N N 50 LLB O59 HO59 SING N N 51 LLB C51 H51 SING N N 52 LLB C50 H50 SING N N 53 LLB C2 H2 SING N N 54 LLB O13 HO13 SING N N 55 LLB C19 H19 SING N N 56 LLB C18 H18 SING N N 57 LLB C29 H291 SING N N 58 LLB C29 H292 SING N N 59 LLB C66 H661 SING N N 60 LLB C66 H662 SING N N 61 LLB C65 H651 SING N N 62 LLB C65 H652 SING N N 63 LLB C64 H64 SING N N 64 LLB C63 H631 SING N N 65 LLB C63 H632 SING N N 66 LLB C62 H621 SING N N 67 LLB C62 H622 SING N N 68 # 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 LLB SMILES ACDLabs 10.04 "O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCC(C)CC4)cc5" LLB SMILES_CANONICAL CACTVS 3.341 "CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)CC1" LLB SMILES CACTVS 3.341 "CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)CC1" LLB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3c5ccc(cc5)O)O" LLB SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3c5ccc(cc5)O)O" LLB InChI InChI 1.03 "InChI=1S/C29H29NO4S/c1-19-12-14-30(15-13-19)16-17-34-24-9-4-20(5-10-24)28(33)27-25-11-8-23(32)18-26(25)35-29(27)21-2-6-22(31)7-3-21/h2-11,18-19,31-32H,12-17H2,1H3" LLB InChIKey InChI 1.03 RLOZWABDAGQFIY-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 LLB "SYSTEMATIC NAME" ACDLabs 10.04 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone" LLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(4-methylpiperidin-1-yl)ethoxy]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 LLB "Create component" 2007-09-17 PDBJ LLB "Modify aromatic_flag" 2011-06-04 RCSB LLB "Modify descriptor" 2011-06-04 RCSB #