data_LBH
# 
_chem_comp.id                                    LBH 
_chem_comp.name                                  Panobinostat 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-29 
_chem_comp.pdbx_modified_date                    2016-07-22 
_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                        349.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LBH 
_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        5EF8 
_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 
LBH O1  O1  O 0 1 N N N -16.401 22.459 -1.016 8.205  0.571  0.615  O1  LBH 1  
LBH C21 C1  C 0 1 N N N -15.840 23.436 -1.550 7.634  -0.473 0.360  C21 LBH 2  
LBH N3  N1  N 0 1 N N N -16.560 24.251 -2.491 8.312  -1.637 0.390  N3  LBH 3  
LBH O2  O2  O 0 1 N N N -17.824 23.969 -2.804 9.691  -1.645 0.713  O2  LBH 4  
LBH C20 C2  C 0 1 N N N -14.378 23.772 -1.193 6.208  -0.464 0.025  C20 LBH 5  
LBH C19 C3  C 0 1 N N N -13.990 23.804 0.137  5.529  0.700  0.001  C19 LBH 6  
LBH C16 C4  C 0 1 Y N N -12.634 24.388 0.529  4.095  0.709  -0.335 C16 LBH 7  
LBH C15 C5  C 0 1 Y N N -11.637 24.561 -0.446 3.434  -0.489 -0.624 C15 LBH 8  
LBH C14 C6  C 0 1 Y N N -10.418 25.086 -0.095 2.092  -0.473 -0.938 C14 LBH 9  
LBH C17 C7  C 0 1 Y N N -12.387 24.752 1.864  3.387  1.914  -0.362 C17 LBH 10 
LBH C18 C8  C 0 1 Y N N -11.159 25.280 2.221  2.045  1.914  -0.677 C18 LBH 11 
LBH C13 C9  C 0 1 Y N N -10.166 25.455 1.250  1.399  0.725  -0.967 C13 LBH 12 
LBH C12 C10 C 0 1 N N N -8.817  26.029 1.641  -0.068 0.734  -1.312 C12 LBH 13 
LBH N2  N2  N 0 1 N N N -7.730  25.060 1.368  -0.861 0.587  -0.084 N2  LBH 14 
LBH C11 C11 C 0 1 N N N -7.808  23.963 2.342  -2.299 0.591  -0.382 C11 LBH 15 
LBH C10 C12 C 0 1 N N N -8.392  22.707 1.691  -3.090 0.437  0.919  C10 LBH 16 
LBH C3  C13 C 0 1 Y N N -8.360  21.473 2.661  -4.566 0.442  0.613  C3  LBH 17 
LBH C4  C14 C 0 1 Y N N -7.284  20.470 2.751  -5.397 -0.726 0.312  C4  LBH 18 
LBH C9  C15 C 0 1 Y N N -7.680  19.581 3.734  -6.697 -0.234 0.097  C9  LBH 19 
LBH N1  N3  N 0 1 Y N N -8.925  19.976 4.245  -6.645 1.133  0.260  N1  LBH 20 
LBH C2  C16 C 0 1 Y N N -9.336  21.081 3.629  -5.369 1.516  0.572  C2  LBH 21 
LBH C1  C17 C 0 1 N N N -10.633 21.803 3.910  -4.931 2.935  0.829  C1  LBH 22 
LBH C8  C18 C 0 1 Y N N -6.824  18.458 4.068  -7.720 -1.123 -0.214 C8  LBH 23 
LBH C7  C19 C 0 1 Y N N -5.597  18.282 3.392  -7.450 -2.471 -0.308 C7  LBH 24 
LBH C6  C20 C 0 1 Y N N -5.204  19.190 2.400  -6.165 -2.952 -0.095 C6  LBH 25 
LBH C5  C21 C 0 1 Y N N -6.046  20.293 2.072  -5.145 -2.096 0.211  C5  LBH 26 
LBH H1  H1  H 0 1 N N N -16.108 25.036 -2.914 7.856  -2.469 0.190  H1  LBH 27 
LBH H2  H2  H 0 1 N N N -18.107 23.202 -2.321 10.090 -2.526 0.709  H2  LBH 28 
LBH H3  H3  H 0 1 N N N -13.662 23.981 -1.974 5.701  -1.390 -0.202 H3  LBH 29 
LBH H4  H4  H 0 1 N N N -14.649 23.415 0.899  6.036  1.626  0.228  H4  LBH 30 
LBH H5  H5  H 0 1 N N N -11.830 24.281 -1.471 3.974  -1.424 -0.602 H5  LBH 31 
LBH H6  H6  H 0 1 N N N -9.651  25.218 -0.844 1.579  -1.397 -1.161 H6  LBH 32 
LBH H7  H7  H 0 1 N N N -13.156 24.620 2.611  3.890  2.842  -0.135 H7  LBH 33 
LBH H8  H8  H 0 1 N N N -10.967 25.557 3.247  1.496  2.844  -0.698 H8  LBH 34 
LBH H9  H9  H 0 1 N N N -8.635  26.947 1.062  -0.322 1.676  -1.798 H9  LBH 35 
LBH H10 H10 H 0 1 N N N -8.825  26.268 2.715  -0.288 -0.094 -1.987 H10 LBH 36 
LBH H11 H11 H 0 1 N N N -7.832  24.694 0.443  -0.598 -0.248 0.419  H11 LBH 37 
LBH H13 H13 H 0 1 N N N -6.798  23.740 2.717  -2.568 1.533  -0.861 H13 LBH 38 
LBH H14 H14 H 0 1 N N N -8.451  24.269 3.180  -2.534 -0.237 -1.050 H14 LBH 39 
LBH H15 H15 H 0 1 N N N -9.435  22.907 1.405  -2.821 -0.504 1.398  H15 LBH 40 
LBH H16 H16 H 0 1 N N N -7.805  22.467 0.792  -2.855 1.265  1.588  H16 LBH 41 
LBH H17 H17 H 0 1 N N N -9.428  19.498 4.965  -7.401 1.733  0.170  H17 LBH 42 
LBH H18 H18 H 0 1 N N N -11.425 21.400 3.262  -4.617 3.394  -0.109 H18 LBH 43 
LBH H19 H19 H 0 1 N N N -10.913 21.658 4.964  -5.761 3.501  1.251  H19 LBH 44 
LBH H20 H20 H 0 1 N N N -10.506 22.877 3.709  -4.096 2.936  1.531  H20 LBH 45 
LBH H21 H21 H 0 1 N N N -7.125  17.758 4.833  -8.723 -0.759 -0.380 H21 LBH 46 
LBH H22 H22 H 0 1 N N N -4.960  17.446 3.640  -8.246 -3.160 -0.549 H22 LBH 47 
LBH H23 H23 H 0 1 N N N -4.265  19.055 1.885  -5.970 -4.012 -0.172 H23 LBH 48 
LBH H24 H24 H 0 1 N N N -5.744  20.994 1.308  -4.148 -2.478 0.375  H24 LBH 49 
# 
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 
LBH O2  N3  SING N N 1  
LBH N3  C21 SING N N 2  
LBH C21 C20 SING N N 3  
LBH C21 O1  DOUB N N 4  
LBH C20 C19 DOUB N E 5  
LBH C15 C14 DOUB Y N 6  
LBH C15 C16 SING Y N 7  
LBH C14 C13 SING Y N 8  
LBH C19 C16 SING N N 9  
LBH C16 C17 DOUB Y N 10 
LBH C13 C12 SING N N 11 
LBH C13 C18 DOUB Y N 12 
LBH N2  C12 SING N N 13 
LBH N2  C11 SING N N 14 
LBH C10 C11 SING N N 15 
LBH C10 C3  SING N N 16 
LBH C17 C18 SING Y N 17 
LBH C5  C6  DOUB Y N 18 
LBH C5  C4  SING Y N 19 
LBH C6  C7  SING Y N 20 
LBH C3  C4  SING Y N 21 
LBH C3  C2  DOUB Y N 22 
LBH C4  C9  DOUB Y N 23 
LBH C7  C8  DOUB Y N 24 
LBH C2  C1  SING N N 25 
LBH C2  N1  SING Y N 26 
LBH C9  C8  SING Y N 27 
LBH C9  N1  SING Y N 28 
LBH N3  H1  SING N N 29 
LBH O2  H2  SING N N 30 
LBH C20 H3  SING N N 31 
LBH C19 H4  SING N N 32 
LBH C15 H5  SING N N 33 
LBH C14 H6  SING N N 34 
LBH C17 H7  SING N N 35 
LBH C18 H8  SING N N 36 
LBH C12 H9  SING N N 37 
LBH C12 H10 SING N N 38 
LBH N2  H11 SING N N 39 
LBH C11 H13 SING N N 40 
LBH C11 H14 SING N N 41 
LBH C10 H15 SING N N 42 
LBH C10 H16 SING N N 43 
LBH N1  H17 SING N N 44 
LBH C1  H18 SING N N 45 
LBH C1  H19 SING N N 46 
LBH C1  H20 SING N N 47 
LBH C8  H21 SING N N 48 
LBH C7  H22 SING N N 49 
LBH C6  H23 SING N N 50 
LBH C5  H24 SING N N 51 
# 
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 
LBH InChI            InChI                1.03  "InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+" 
LBH InChIKey         InChI                1.03  FPOHNWQLNRZRFC-ZHACJKMWSA-N                                                                                                                        
LBH SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c2ccccc2c1CCNCc3ccc(/C=C/C(=O)NO)cc3"                                                                                                      
LBH SMILES           CACTVS               3.385 "Cc1[nH]c2ccccc2c1CCNCc3ccc(C=CC(=O)NO)cc3"                                                                                                        
LBH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)/C=C/C(=O)NO"                                                                                                    
LBH SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)C=CC(=O)NO"                                                                                                      
# 
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 
LBH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-3-[4-[[2-(2-methyl-1~{H}-indol-3-yl)ethylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LBH "Create component" 2015-10-29 RCSB 
LBH "Initial release"  2016-07-27 RCSB 
# 
