data_2BB # _chem_comp.id 2BB _chem_comp.name "(2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H31 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 345.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BB _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 3K6L _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 2BB C1 C1 C 0 1 N N N -5.125 13.550 -20.116 -1.160 3.444 -0.140 C1 2BB 1 2BB N1 N1 N 0 1 N N N -1.230 10.088 -18.095 -4.582 0.614 -0.199 N1 2BB 2 2BB O1 O1 O 0 1 N N N -1.153 8.952 -21.393 -2.493 -2.138 0.965 O1 2BB 3 2BB C2 C2 C 0 1 N N N -4.834 12.235 -20.814 -1.143 1.978 0.299 C2 2BB 4 2BB N2 N2 N 0 1 N N N -3.743 9.874 -23.209 0.843 -0.295 -0.559 N2 2BB 5 2BB O2 O2 O 0 1 N N N -2.310 8.305 -18.826 -4.689 -1.596 -0.362 O2 2BB 6 2BB C3 C3 C 0 1 N N N -6.061 11.332 -20.753 -1.916 1.829 1.611 C3 2BB 7 2BB N3 N3 N 0 1 N N N -5.783 12.067 -25.034 3.934 1.310 0.345 N3 2BB 8 2BB O3 O3 O 0 1 N N N -1.402 9.633 -16.790 -5.836 0.766 -0.839 O3 2BB 9 2BB C4 C4 C 0 1 N N N -3.582 11.590 -20.197 -1.800 1.115 -0.781 C4 2BB 10 2BB O4 O4 O 0 1 N N N -2.265 11.531 -22.823 -0.146 -1.013 1.293 O4 2BB 11 2BB C5 C5 C 0 1 N N R -3.074 10.357 -20.944 -1.626 -0.363 -0.427 C5 2BB 12 2BB O5 O5 O 0 1 N N N -6.453 10.175 -24.110 2.974 1.039 -1.636 O5 2BB 13 2BB C6 C6 C 0 1 N N S -1.682 9.926 -20.472 -2.693 -0.774 0.590 C6 2BB 14 2BB C7 C7 C 0 1 N N N -1.758 9.363 -19.073 -4.060 -0.616 -0.025 C7 2BB 15 2BB C8 C8 C 0 1 N N N -3.001 10.642 -22.414 -0.257 -0.581 0.165 C8 2BB 16 2BB C9 C9 C 0 1 N N S -4.121 10.306 -24.552 2.170 -0.399 0.054 C9 2BB 17 2BB C10 C10 C 0 1 N N N -5.540 10.842 -24.564 3.054 0.701 -0.474 C10 2BB 18 2BB C11 C11 C 0 1 N N N -7.126 12.631 -25.010 4.711 2.456 -0.135 C11 2BB 19 2BB C12 C12 C 0 1 N N N -4.776 12.958 -25.601 4.115 0.826 1.716 C12 2BB 20 2BB C13 C13 C 0 1 N N N -3.821 9.232 -25.600 2.786 -1.757 -0.290 C13 2BB 21 2BB C14 C14 C 0 1 N N N -2.318 8.954 -25.714 2.786 -1.948 -1.808 C14 2BB 22 2BB C15 C15 C 0 1 N N N -4.309 9.676 -26.986 4.223 -1.812 0.231 C15 2BB 23 2BB C16 C16 C 0 1 N N N -4.457 7.889 -25.220 1.963 -2.870 0.363 C16 2BB 24 2BB H1 H1 H 0 1 N N N -4.236 14.196 -20.164 -0.692 4.058 0.629 H1 2BB 25 2BB H1A H1A H 0 1 N N N -5.969 14.050 -20.614 -0.609 3.549 -1.074 H1A 2BB 26 2BB H1B H1B H 0 1 N N N -5.382 13.357 -19.064 -2.190 3.767 -0.287 H1B 2BB 27 2BB HN1 HN1 H 0 1 N N N -0.727 10.930 -18.288 -4.099 1.395 0.113 HN1 2BB 28 2BB HO1 HO1 H 0 1 N N N -1.246 8.082 -21.023 -2.548 -2.761 0.227 HO1 2BB 29 2BB H2 H2 H 0 1 N N N -4.619 12.406 -21.879 -0.113 1.654 0.446 H2 2BB 30 2BB HN2 HN2 H 0 1 N N N -4.049 8.981 -22.879 0.757 -0.021 -1.485 HN2 2BB 31 2BB H3 H3 H 0 1 N N N -5.843 10.381 -21.261 -1.818 0.807 1.976 H3 2BB 32 2BB H3A H3A H 0 1 N N N -6.319 11.135 -19.702 -1.512 2.520 2.351 H3A 2BB 33 2BB H3B H3B H 0 1 N N N -6.906 11.828 -21.252 -2.969 2.055 1.440 H3B 2BB 34 2BB HO3 HO3 H 0 1 N N N -1.877 8.811 -16.801 -6.128 1.684 -0.918 HO3 2BB 35 2BB H4 H4 H 0 1 N N N -2.779 12.341 -20.201 -2.862 1.352 -0.839 H4 2BB 36 2BB H4A H4A H 0 1 N N N -3.831 11.284 -19.170 -1.329 1.316 -1.743 H4A 2BB 37 2BB H5 H5 H 0 1 N N N -3.785 9.544 -20.735 -1.732 -0.967 -1.329 H5 2BB 38 2BB H6 H6 H 0 1 N N N -1.010 10.797 -20.448 -2.616 -0.139 1.473 H6 2BB 39 2BB H9 H9 H 0 1 N N N -3.488 11.155 -24.851 2.079 -0.305 1.136 H9 2BB 40 2BB H11 H11 H 0 1 N N N -7.107 13.643 -25.441 4.163 3.376 0.068 H11 2BB 41 2BB H11A H11A H 0 0 N N N -7.802 11.994 -25.600 5.672 2.484 0.378 H11A 2BB 42 2BB H11B H11B H 0 0 N N N -7.484 12.682 -23.971 4.875 2.359 -1.208 H11B 2BB 43 2BB H12 H12 H 0 1 N N N -5.251 13.901 -25.908 4.854 0.025 1.724 H12 2BB 44 2BB H12A H12A H 0 0 N N N -4.004 13.166 -24.846 4.458 1.644 2.348 H12A 2BB 45 2BB H12B H12B H 0 0 N N N -4.314 12.479 -26.476 3.165 0.447 2.096 H12B 2BB 46 2BB H14 H14 H 0 1 N N N -2.145 8.179 -26.475 3.372 -1.155 -2.273 H14 2BB 47 2BB H14A H14A H 0 0 N N N -1.796 9.877 -26.005 3.224 -2.915 -2.053 H14A 2BB 48 2BB H14B H14B H 0 0 N N N -1.935 8.607 -24.743 1.762 -1.908 -2.180 H14B 2BB 49 2BB H15 H15 H 0 1 N N N -4.084 8.891 -27.723 4.231 -1.589 1.298 H15 2BB 50 2BB H15A H15A H 0 0 N N N -5.395 9.849 -26.954 4.631 -2.809 0.065 H15A 2BB 51 2BB H15B H15B H 0 0 N N N -3.798 10.607 -27.274 4.830 -1.078 -0.298 H15B 2BB 52 2BB H16 H16 H 0 1 N N N -4.223 7.141 -25.992 0.939 -2.830 -0.008 H16 2BB 53 2BB H16A H16A H 0 0 N N N -4.056 7.555 -24.252 2.401 -3.837 0.118 H16A 2BB 54 2BB H16B H16B H 0 0 N N N -5.548 8.009 -25.144 1.963 -2.734 1.445 H16B 2BB 55 # 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 2BB C1 C2 SING N N 1 2BB N1 O3 SING N N 2 2BB N1 C7 SING N N 3 2BB O1 C6 SING N N 4 2BB C2 C3 SING N N 5 2BB C2 C4 SING N N 6 2BB N2 C8 SING N N 7 2BB N2 C9 SING N N 8 2BB O2 C7 DOUB N N 9 2BB N3 C10 SING N N 10 2BB N3 C11 SING N N 11 2BB N3 C12 SING N N 12 2BB C4 C5 SING N N 13 2BB O4 C8 DOUB N N 14 2BB C5 C6 SING N N 15 2BB C5 C8 SING N N 16 2BB O5 C10 DOUB N N 17 2BB C6 C7 SING N N 18 2BB C9 C10 SING N N 19 2BB C9 C13 SING N N 20 2BB C13 C14 SING N N 21 2BB C13 C15 SING N N 22 2BB C13 C16 SING N N 23 2BB C1 H1 SING N N 24 2BB C1 H1A SING N N 25 2BB C1 H1B SING N N 26 2BB N1 HN1 SING N N 27 2BB O1 HO1 SING N N 28 2BB C2 H2 SING N N 29 2BB N2 HN2 SING N N 30 2BB C3 H3 SING N N 31 2BB C3 H3A SING N N 32 2BB C3 H3B SING N N 33 2BB O3 HO3 SING N N 34 2BB C4 H4 SING N N 35 2BB C4 H4A SING N N 36 2BB C5 H5 SING N N 37 2BB C6 H6 SING N N 38 2BB C9 H9 SING N N 39 2BB C11 H11 SING N N 40 2BB C11 H11A SING N N 41 2BB C11 H11B SING N N 42 2BB C12 H12 SING N N 43 2BB C12 H12A SING N N 44 2BB C12 H12B SING N N 45 2BB C14 H14 SING N N 46 2BB C14 H14A SING N N 47 2BB C14 H14B SING N N 48 2BB C15 H15 SING N N 49 2BB C15 H15A SING N N 50 2BB C15 H15B SING N N 51 2BB C16 H16 SING N N 52 2BB C16 H16A SING N N 53 2BB C16 H16B SING N N 54 # 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 2BB SMILES ACDLabs 11.02 "O=C(NO)C(O)C(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CC(C)C" 2BB SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C" 2BB SMILES CACTVS 3.352 "CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C" 2BB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C" 2BB SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C" 2BB InChI InChI 1.03 "InChI=1S/C16H31N3O5/c1-9(2)8-10(11(20)14(22)18-24)13(21)17-12(16(3,4)5)15(23)19(6)7/h9-12,20,24H,8H2,1-7H3,(H,17,21)(H,18,22)/t10-,11+,12-/m1/s1" 2BB InChIKey InChI 1.03 USHCFFHZEHRVBD-GRYCIOLGSA-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 2BB "SYSTEMATIC NAME" ACDLabs 11.02 "(2S,3R)-N~4~-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide" 2BB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BB "Create component" 2009-10-22 RCSB 2BB "Modify descriptor" 2011-06-04 RCSB #