data_BAA
# 
_chem_comp.id                                    BAA 
_chem_comp.name                                  (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H21 N3 O4" 
_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                        259.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAA 
_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        1ELG 
_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 
BAA N3   N3   N 0 1 N N N 43.569 23.953 36.362 0.287  0.309  -6.156 N3   BAA 1  
BAA C1   C1   C 0 1 N N N 43.668 22.741 35.738 -0.232 0.046  -4.941 C1   BAA 2  
BAA O1   O1   O 0 1 N N N 43.048 21.828 36.174 -1.416 -0.189 -4.827 O1   BAA 3  
BAA CA1  CA1  C 0 1 N N S 44.483 22.410 34.452 0.657  0.044  -3.725 CA1  BAA 4  
BAA CB1  CB1  C 0 1 N N N 45.687 21.534 34.879 1.751  -1.010 -3.895 CB1  BAA 5  
BAA N1   N1   N 0 1 N N N 44.988 23.364 33.446 -0.141 -0.266 -2.537 N1   BAA 6  
BAA C2   C2   C 0 1 N N N 44.588 23.331 32.138 0.213  0.233  -1.336 C2   BAA 7  
BAA O2   O2   O 0 1 N N N 43.690 22.618 31.811 1.193  0.941  -1.240 O2   BAA 8  
BAA CA2  CA2  C 0 1 N N S 45.205 24.212 31.038 -0.607 -0.087 -0.114 CA2  BAA 9  
BAA CB2  CB2  C 0 1 N N N 45.823 25.503 31.554 -2.039 0.414  -0.315 CB2  BAA 10 
BAA N2   N2   N 0 1 N N N 44.324 24.640 29.975 -0.019 0.570  1.055  N2   BAA 11 
BAA C3   C3   C 0 1 N N N 44.835 24.826 28.761 -0.146 0.014  2.275  C3   BAA 12 
BAA O3   O3   O 0 1 N N N 45.995 24.588 28.522 -0.748 -1.033 2.406  O3   BAA 13 
BAA O4   O4   O 0 1 N N N 44.101 25.823 28.012 0.394  0.618  3.350  O4   BAA 14 
BAA C4   C4   C 0 1 N N N 43.946 25.748 26.583 0.257  0.018  4.666  C4   BAA 15 
BAA C41  C41  C 0 1 N N N 43.612 24.322 26.041 0.956  0.899  5.703  C41  BAA 16 
BAA C42  C42  C 0 1 N N N 42.745 26.626 26.315 -1.226 -0.105 5.018  C42  BAA 17 
BAA C43  C43  C 0 1 N N N 45.198 26.347 25.920 0.898  -1.370 4.662  C43  BAA 18 
BAA HN31 1HN3 H 0 0 N N N 43.035 24.169 37.203 1.234  0.498  -6.248 HN31 BAA 19 
BAA HN32 2HN3 H 0 0 N N N 44.101 24.737 35.987 -0.284 0.310  -6.939 HN32 BAA 20 
BAA HA1  HA1  H 0 1 N N N 43.636 21.993 33.857 1.114  1.027  -3.608 HA1  BAA 21 
BAA HB11 1HB1 H 0 0 N N N 46.270 21.297 33.958 1.294  -1.993 -4.012 HB11 BAA 22 
BAA HB12 2HB1 H 0 0 N N N 46.306 22.004 35.677 2.345  -0.778 -4.779 HB12 BAA 23 
BAA HB13 3HB1 H 0 0 N N N 45.383 20.624 35.448 2.395  -1.011 -3.015 HB13 BAA 24 
BAA HN1  HN1  H 0 1 N N N 45.660 24.097 33.670 -0.925 -0.833 -2.614 HN1  BAA 25 
BAA HA2  HA2  H 0 1 N N N 45.961 23.496 30.639 -0.619 -1.165 0.042  HA2  BAA 26 
BAA HB21 1HB2 H 0 0 N N N 46.270 26.141 30.756 -2.027 1.493  -0.473 HB21 BAA 27 
BAA HB22 2HB2 H 0 0 N N N 45.079 26.082 32.148 -2.476 -0.074 -1.185 HB22 BAA 28 
BAA HB23 3HB2 H 0 0 N N N 46.573 25.287 32.349 -2.633 0.182  0.568  HB23 BAA 29 
BAA HN2  HN2  H 0 1 N N N 43.324 24.813 30.083 0.460  1.406  0.950  HN2  BAA 30 
BAA H411 1H41 H 0 0 N N N 43.491 24.263 24.934 0.854  0.449  6.690  H411 BAA 31 
BAA H412 2H41 H 0 0 N N N 44.375 23.586 26.387 2.013  0.987  5.452  H412 BAA 32 
BAA H413 3H41 H 0 0 N N N 42.708 23.914 26.551 0.500  1.889  5.706  H413 BAA 33 
BAA H421 1H42 H 0 0 N N N 42.624 26.567 25.208 -1.682 0.884  5.021  H421 BAA 34 
BAA H422 2H42 H 0 0 N N N 41.832 26.351 26.894 -1.724 -0.732 4.279  H422 BAA 35 
BAA H423 3H42 H 0 0 N N N 42.830 27.662 26.717 -1.328 -0.555 6.006  H423 BAA 36 
BAA H431 1H43 H 0 0 N N N 45.077 26.288 24.813 1.955  -1.282 4.410  H431 BAA 37 
BAA H432 2H43 H 0 0 N N N 45.413 27.382 26.272 0.795  -1.820 5.649  H432 BAA 38 
BAA H433 3H43 H 0 0 N N N 46.139 25.865 26.273 0.400  -1.998 3.923  H433 BAA 39 
# 
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 
BAA N3  C1   SING N N 1  
BAA N3  HN31 SING N N 2  
BAA N3  HN32 SING N N 3  
BAA C1  O1   DOUB N N 4  
BAA C1  CA1  SING N N 5  
BAA CA1 CB1  SING N N 6  
BAA CA1 N1   SING N N 7  
BAA CA1 HA1  SING N N 8  
BAA CB1 HB11 SING N N 9  
BAA CB1 HB12 SING N N 10 
BAA CB1 HB13 SING N N 11 
BAA N1  C2   SING N N 12 
BAA N1  HN1  SING N N 13 
BAA C2  O2   DOUB N N 14 
BAA C2  CA2  SING N N 15 
BAA CA2 CB2  SING N N 16 
BAA CA2 N2   SING N N 17 
BAA CA2 HA2  SING N N 18 
BAA CB2 HB21 SING N N 19 
BAA CB2 HB22 SING N N 20 
BAA CB2 HB23 SING N N 21 
BAA N2  C3   SING N N 22 
BAA N2  HN2  SING N N 23 
BAA C3  O3   DOUB N N 24 
BAA C3  O4   SING N N 25 
BAA O4  C4   SING N N 26 
BAA C4  C41  SING N N 27 
BAA C4  C42  SING N N 28 
BAA C4  C43  SING N N 29 
BAA C41 H411 SING N N 30 
BAA C41 H412 SING N N 31 
BAA C41 H413 SING N N 32 
BAA C42 H421 SING N N 33 
BAA C42 H422 SING N N 34 
BAA C42 H423 SING N N 35 
BAA C43 H431 SING N N 36 
BAA C43 H432 SING N N 37 
BAA C43 H433 SING N N 38 
# 
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 
BAA SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C                                                                                                   
BAA InChI            InChI                1.02b InChI=1/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1/f/h13-14H,12H2 
BAA InChIKey         InChI                1.02b OAXZAMSRJZWMEV-PORRZDEQDT                                                                                                             
BAA SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O                                                                                           
BAA SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)=O                                                                                             
BAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C                                                                                          
BAA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C                                                                                                   
# 
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 
BAA "SYSTEMATIC NAME" ACDLabs              10.04 N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide                                             
BAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]carbamate" 
# 
