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                    2008-10-14 
_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 N N 3  
LLB O59 C52  SING N N 4  
LLB C52 C53  DOUB N N 5  
LLB C14 C11  SING N N 6  
LLB C14 C54  DOUB N N 7  
LLB S10 C11  SING N N 8  
LLB S10 C3   SING N N 9  
LLB O17 C15  DOUB Y N 10 
LLB C11 C12  DOUB N N 11 
LLB C53 C54  SING Y N 12 
LLB C3  C2   DOUB N N 13 
LLB C3  C4   SING N N 14 
LLB C2  C1   SING N N 15 
LLB C12 C4   SING N 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 Y N 20 
LLB C1  C6   DOUB N N 21 
LLB C5  C6   SING Y N 22 
LLB C16 C22  DOUB N N 23 
LLB C16 C18  SING Y N 24 
LLB C22 C21  SING N N 25 
LLB C18 C19  DOUB Y N 26 
LLB C21 C20  DOUB N N 27 
LLB C19 C20  SING N N 28 
LLB C20 O27  SING Y N 29 
LLB O27 C28  SING Y N 30 
LLB C28 C29  SING N N 31 
LLB C29 N61  SING Y N 32 
LLB N61 C66  SING N N 33 
LLB N61 C62  SING Y N 34 
LLB C66 C65  SING Y N 35 
LLB C62 C63  SING Y N 36 
LLB C65 C64  SING Y N 37 
LLB C63 C64  SING Y N 38 
LLB C64 C7   SING N N 39 
LLB C5  H5   SING N N 40 
LLB C6  H6   SING Y N 41 
LLB C7  H71  SING N N 42 
LLB C7  H72  SING Y N 43 
LLB C7  H73  SING Y N 44 
LLB C21 H21  SING Y N 45 
LLB C22 H22  SING N N 46 
LLB C28 H281 SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b RLOZWABDAGQFIY-UHFFFAOYAZ                                                                                                                                         
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                                                                                                          
# 
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 
# 
