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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h23-24H 
SBA InChIKey         InChI                1.02b LHCNZPLAATYYPI-YJZFDVGMDD                                                                                                                                                                
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                                                                                                                                          
# 
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" 
# 
