data_SBA # _chem_comp.id SBA _chem_comp.name "CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H36 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 408.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BQI _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 SBA C5 C5 C 0 1 Y N N -3.987 24.812 -29.759 -0.270 1.344 -7.693 C5 SBA 1 SBA C6 C6 C 0 1 Y N N -4.212 25.555 -28.602 0.233 0.630 -6.623 C6 SBA 2 SBA C1 C1 C 0 1 Y N N -5.064 25.087 -27.601 -0.624 -0.064 -5.790 C1 SBA 3 SBA C2 C2 C 0 1 Y N N -5.693 23.855 -27.776 -1.985 -0.048 -6.031 C2 SBA 4 SBA C3 C3 C 0 1 Y N N -5.475 23.098 -28.933 -2.489 0.669 -7.099 C3 SBA 5 SBA C4 C4 C 0 1 Y N N -4.616 23.582 -29.931 -1.631 1.365 -7.931 C4 SBA 6 SBA C7 C7 C 0 1 N N N -5.293 25.895 -26.354 -0.075 -0.843 -4.623 C7 SBA 7 SBA O8 O8 O 0 1 N N N -6.547 25.773 -25.694 -0.021 0.012 -3.452 O8 SBA 8 SBA C9 C9 C 0 1 N N N -6.671 24.803 -24.700 0.439 -0.472 -2.283 C9 SBA 9 SBA O27 O27 O 0 1 N N N -6.729 23.584 -24.911 0.809 -1.627 -2.209 O27 SBA 10 SBA N10 N10 N 0 1 N N N -6.710 25.345 -23.483 0.488 0.322 -1.196 N10 SBA 11 SBA C11 C11 C 0 1 N N S -6.833 24.537 -22.272 1.017 -0.197 0.067 C11 SBA 12 SBA C12 C12 C 0 1 N N N -7.912 25.112 -21.351 0.131 0.246 1.202 C12 SBA 13 SBA N13 N13 N 0 1 N N N -7.983 24.623 -20.112 0.424 -0.115 2.467 N13 SBA 14 SBA C14 C14 C 0 1 N N S -8.976 25.056 -19.115 -0.487 0.232 3.559 C14 SBA 15 SBA C15 C15 C 0 1 N N S -10.277 24.226 -19.177 0.322 0.646 4.789 C15 SBA 16 SBA C23 C23 C 0 1 N N N -9.303 26.554 -19.253 -1.355 -0.979 3.904 C23 SBA 17 SBA C24 C24 C 0 1 N N N -9.136 27.484 -18.051 -2.260 -1.313 2.716 C24 SBA 18 SBA C25 C25 C 0 1 N N N -10.456 28.232 -17.785 -3.004 -2.621 2.994 C25 SBA 19 SBA C26 C26 C 0 1 N N N -7.996 28.466 -18.298 -3.272 -0.184 2.512 C26 SBA 20 SBA C19 C19 C 0 1 N N N -5.484 24.433 -21.542 2.434 0.337 0.286 C19 SBA 21 SBA C20 C20 C 0 1 N N N -4.539 25.630 -21.333 3.364 -0.229 -0.788 C20 SBA 22 SBA C21 C21 C 0 1 N N N -5.117 26.742 -20.449 4.752 0.398 -0.643 C21 SBA 23 SBA C22 C22 C 0 1 N N N -3.927 26.170 -22.632 3.471 -1.746 -0.621 C22 SBA 24 SBA O28 O28 O 0 1 N N N -8.670 25.979 -21.773 -0.844 0.929 0.978 O28 SBA 25 SBA O29 O29 O 0 1 N N N -11.272 24.575 -18.534 1.159 -0.438 5.195 O29 SBA 26 SBA C16 C16 C 0 1 N N N -10.127 22.758 -19.565 -0.630 1.010 5.929 C16 SBA 27 SBA O17 O17 O 0 1 N N N -9.304 22.414 -20.691 0.127 1.396 7.078 O17 SBA 28 SBA C18 C18 C 0 1 N N N -8.610 21.135 -20.700 -0.814 1.722 8.102 C18 SBA 29 SBA H5 H5 H 0 1 N N N -3.310 25.198 -30.539 0.399 1.888 -8.343 H5 SBA 30 SBA H6 H6 H 0 1 N N N -3.708 26.528 -28.476 1.297 0.614 -6.436 H6 SBA 31 SBA H2 H2 H 0 1 N N N -6.369 23.475 -26.991 -2.655 -0.591 -5.382 H2 SBA 32 SBA H3 H3 H 0 1 N N N -5.977 22.124 -29.057 -3.553 0.685 -7.285 H3 SBA 33 SBA H4 H4 H 0 1 N N N -4.435 22.997 -30.848 -2.025 1.924 -8.767 H4 SBA 34 SBA H71 1H7 H 0 1 N N N -4.476 25.680 -25.626 0.928 -1.196 -4.862 H71 SBA 35 SBA H72 2H7 H 0 1 N N N -5.102 26.970 -26.577 -0.721 -1.697 -4.420 H72 SBA 36 SBA HNA HNA H 0 1 N N N -6.646 26.363 -23.478 0.174 1.238 -1.250 HNA SBA 37 SBA H11 H11 H 0 1 N N N -7.140 23.506 -22.568 1.042 -1.286 0.030 H11 SBA 38 SBA HND HND H 0 1 N N N -7.273 23.913 -19.925 1.240 -0.606 2.654 HND SBA 39 SBA H14 H14 H 0 1 N N N -8.506 24.881 -18.118 -1.125 1.060 3.249 H14 SBA 40 SBA H15 H15 H 0 1 N N N -10.690 24.661 -20.116 0.941 1.509 4.543 H15 SBA 41 SBA H231 1H23 H 0 0 N N N -8.713 26.967 -20.104 -0.715 -1.833 4.125 H231 SBA 42 SBA H232 2H23 H 0 0 N N N -10.345 26.654 -19.635 -1.969 -0.750 4.775 H232 SBA 43 SBA H24 H24 H 0 1 N N N -8.882 26.878 -17.150 -1.653 -1.425 1.818 H24 SBA 44 SBA H251 1H25 H 0 0 N N N -10.334 28.910 -16.908 -3.648 -2.859 2.148 H251 SBA 45 SBA H252 2H25 H 0 0 N N N -10.820 28.774 -18.688 -2.283 -3.425 3.140 H252 SBA 46 SBA H253 3H25 H 0 0 N N N -11.316 27.533 -17.659 -3.610 -2.510 3.893 H253 SBA 47 SBA H261 1H26 H 0 0 N N N -7.874 29.144 -17.421 -3.938 -0.133 3.373 H261 SBA 48 SBA H262 2H26 H 0 0 N N N -7.045 27.943 -18.555 -2.743 0.762 2.405 H262 SBA 49 SBA H263 3H26 H 0 0 N N N -8.134 29.033 -19.247 -3.855 -0.378 1.612 H263 SBA 50 SBA H191 1H19 H 0 0 N N N -5.684 23.990 -20.538 2.425 1.425 0.222 H191 SBA 51 SBA H192 2H19 H 0 0 N N N -4.895 23.631 -22.046 2.788 0.033 1.271 H192 SBA 52 SBA H20 H20 H 0 1 N N N -3.690 25.200 -20.750 2.963 0.000 -1.775 H20 SBA 53 SBA H211 1H21 H 0 0 N N N -4.432 27.609 -20.297 5.415 -0.005 -1.408 H211 SBA 54 SBA H212 2H21 H 0 0 N N N -6.099 27.086 -20.848 4.676 1.479 -0.761 H212 SBA 55 SBA H213 3H21 H 0 0 N N N -5.445 26.328 -19.467 5.154 0.168 0.343 H213 SBA 56 SBA H221 1H22 H 0 0 N N N -3.242 27.037 -22.480 3.817 -1.978 0.385 H221 SBA 57 SBA H222 2H22 H 0 0 N N N -3.410 25.355 -23.191 2.493 -2.199 -0.782 H222 SBA 58 SBA H223 3H22 H 0 0 N N N -4.726 26.424 -23.366 4.179 -2.143 -1.349 H223 SBA 59 SBA HOT HOT H 0 1 N N N -12.072 24.064 -18.572 0.574 -1.180 5.403 HOT SBA 60 SBA H161 1H16 H 0 0 N N N -9.774 22.186 -18.675 -1.248 0.146 6.175 H161 SBA 61 SBA H162 2H16 H 0 0 N N N -11.141 22.321 -19.716 -1.268 1.837 5.619 H162 SBA 62 SBA H181 1H18 H 0 0 N N N -7.971 20.868 -21.574 -0.280 2.024 9.003 H181 SBA 63 SBA H182 2H18 H 0 0 N N N -7.997 21.054 -19.771 -1.450 2.540 7.765 H182 SBA 64 SBA H183 3H18 H 0 0 N N N -9.356 20.322 -20.541 -1.430 0.849 8.320 H183 SBA 65 # 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 SBA C5 C6 DOUB Y N 1 SBA C5 C4 SING Y N 2 SBA C5 H5 SING N N 3 SBA C6 C1 SING Y N 4 SBA C6 H6 SING N N 5 SBA C1 C2 DOUB Y N 6 SBA C1 C7 SING N N 7 SBA C2 C3 SING Y N 8 SBA C2 H2 SING N N 9 SBA C3 C4 DOUB Y N 10 SBA C3 H3 SING N N 11 SBA C4 H4 SING N N 12 SBA C7 O8 SING N N 13 SBA C7 H71 SING N N 14 SBA C7 H72 SING N N 15 SBA O8 C9 SING N N 16 SBA C9 O27 DOUB N N 17 SBA C9 N10 SING N N 18 SBA N10 C11 SING N N 19 SBA N10 HNA SING N N 20 SBA C11 C12 SING N N 21 SBA C11 C19 SING N N 22 SBA C11 H11 SING N N 23 SBA C12 N13 SING N N 24 SBA C12 O28 DOUB N N 25 SBA N13 C14 SING N N 26 SBA N13 HND SING N N 27 SBA C14 C15 SING N N 28 SBA C14 C23 SING N N 29 SBA C14 H14 SING N N 30 SBA C15 O29 SING N N 31 SBA C15 C16 SING N N 32 SBA C15 H15 SING N N 33 SBA C23 C24 SING N N 34 SBA C23 H231 SING N N 35 SBA C23 H232 SING N N 36 SBA C24 C25 SING N N 37 SBA C24 C26 SING N N 38 SBA C24 H24 SING N N 39 SBA C25 H251 SING N N 40 SBA C25 H252 SING N N 41 SBA C25 H253 SING N N 42 SBA C26 H261 SING N N 43 SBA C26 H262 SING N N 44 SBA C26 H263 SING N N 45 SBA C19 C20 SING N N 46 SBA C19 H191 SING N N 47 SBA C19 H192 SING N N 48 SBA C20 C21 SING N N 49 SBA C20 C22 SING N N 50 SBA C20 H20 SING N N 51 SBA C21 H211 SING N N 52 SBA C21 H212 SING N N 53 SBA C21 H213 SING N N 54 SBA C22 H221 SING N N 55 SBA C22 H222 SING N N 56 SBA C22 H223 SING N N 57 SBA O29 HOT SING N N 58 SBA C16 O17 SING N N 59 SBA C16 H161 SING N N 60 SBA C16 H162 SING N N 61 SBA O17 C18 SING N N 62 SBA C18 H181 SING N N 63 SBA C18 H182 SING N N 64 SBA C18 H183 SING N N 65 # 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 SBA SMILES ACDLabs 10.04 "O=C(NC(CC(C)C)C(O)COC)C(NC(=O)OCc1ccccc1)CC(C)C" SBA SMILES_CANONICAL CACTVS 3.341 "COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" SBA SMILES CACTVS 3.341 "COC[CH](O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1" SBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H]([C@@H](COC)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" SBA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(COC)O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1" SBA InChI InChI 1.03 "InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1" SBA InChIKey InChI 1.03 LHCNZPLAATYYPI-SLFFLAALSA-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 SBA "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[(benzyloxy)carbonyl]-N-{(1S)-1-[(1S)-1-hydroxy-2-methoxyethyl]-3-methylbutyl}-L-leucinamide" SBA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-1-methoxy-5-methyl-hexan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBA "Create component" 1999-07-08 RCSB SBA "Modify descriptor" 2011-06-04 RCSB #