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 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 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 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" BAA InChI InChI 1.03 "InChI=1S/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" BAA InChIKey InChI 1.03 OAXZAMSRJZWMEV-BQBZGAKWSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BAA "Create component" 1999-07-08 RCSB BAA "Modify descriptor" 2011-06-04 RCSB #