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 #