data_BL2 # _chem_comp.id BL2 _chem_comp.name "N-(tert-butoxycarbonyl)-L-leucine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H21 N O4" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-31 _chem_comp.pdbx_modified_date 2013-05-17 _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 231.289 _chem_comp.one_letter_code L _chem_comp.three_letter_code BL2 _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 4F8Z _chem_comp.pdbx_subcomponent_list "BOC LEU" _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 BL2 O1 O1 O 0 1 N N N 66.611 -55.739 11.104 -1.073 0.397 1.068 O1 BOC 1 BL2 CX CX C 0 1 N N N 66.639 -54.614 11.430 -0.935 -0.021 -0.065 C BOC 2 BL2 O2 O2 O 0 1 N N N 67.819 -53.810 11.171 -2.002 -0.468 -0.752 O2 BOC 3 BL2 CT CT C 0 1 N N N 68.993 -54.301 10.565 -3.287 -0.421 -0.078 CT BOC 4 BL2 C1 C1 C 0 1 N N N 69.902 -53.123 10.589 -3.615 1.026 0.295 C1 BOC 5 BL2 C2 C2 C 0 1 N N N 69.623 -55.436 11.326 -4.372 -0.967 -1.009 C2 BOC 6 BL2 C3 C3 C 0 1 N N N 68.889 -54.691 9.103 -3.229 -1.274 1.191 C3 BOC 7 BL2 N N N 0 1 N N N 65.916 -53.701 11.993 0.287 -0.032 -0.634 N LEU 8 BL2 CA CA C 0 1 N N S 64.668 -54.163 12.589 1.447 0.461 0.112 CA LEU 9 BL2 C C C 0 1 N N N 63.461 -53.617 11.833 1.547 1.957 -0.044 C LEU 10 BL2 O O O 0 1 N N N 63.507 -53.441 10.615 0.732 2.550 -0.710 O LEU 11 BL2 CB CB C 0 1 N N N 64.594 -53.755 14.061 2.719 -0.194 -0.432 CB LEU 12 BL2 CG CG C 0 1 N N N 65.749 -54.218 14.952 2.673 -1.699 -0.162 CG LEU 13 BL2 CD1 CD1 C 0 1 N N N 65.730 -53.483 16.283 3.882 -2.372 -0.814 CD1 LEU 14 BL2 CD2 CD2 C 0 1 N N N 65.694 -55.723 15.165 2.704 -1.947 1.347 CD2 LEU 15 BL2 OXT OXT O 0 1 N N N 62.415 -53.341 12.420 2.541 2.629 0.557 OXT LEU 16 BL2 H1 H1 H 0 1 N N N 70.029 -52.778 11.626 -3.657 1.633 -0.609 H11 BOC 17 BL2 H2 H2 H 0 1 N N N 70.881 -53.407 10.175 -4.580 1.061 0.801 H12 BOC 18 BL2 H3 H3 H 0 1 N N N 69.469 -52.313 9.984 -2.843 1.414 0.958 H13 BOC 19 BL2 H4 H4 H 0 1 N N N 69.704 -55.165 12.389 -4.414 -0.359 -1.913 H21 BOC 20 BL2 H5 H5 H 0 1 N N N 69.000 -56.337 11.224 -4.138 -1.998 -1.275 H22 BOC 21 BL2 H6 H6 H 0 1 N N N 70.626 -55.637 10.921 -5.337 -0.932 -0.503 H23 BOC 22 BL2 H7 H7 H 0 1 N N N 68.227 -55.564 9.002 -4.194 -1.239 1.697 H31 BOC 23 BL2 H8 H8 H 0 1 N N N 68.476 -53.849 8.528 -2.995 -2.305 0.926 H32 BOC 24 BL2 H9 H9 H 0 1 N N N 69.889 -54.943 8.719 -2.456 -0.886 1.855 H33 BOC 25 BL2 H10 H10 H 0 1 N N N 66.195 -52.741 12.018 0.397 -0.365 -1.538 H LEU 26 BL2 H11 H11 H 0 1 N N N 64.634 -55.261 12.538 1.333 0.212 1.167 HA LEU 27 BL2 H12 H12 H 0 1 N N N 64.558 -52.656 14.103 2.786 -0.020 -1.506 HB2 LEU 28 BL2 H13 H13 H 0 1 N N N 63.663 -54.168 14.477 3.589 0.237 0.061 HB3 LEU 29 BL2 H14 H14 H 0 1 N N N 66.693 -53.978 14.440 1.756 -2.116 -0.580 HG LEU 30 BL2 H15 H15 H 0 1 N N N 66.567 -53.831 16.906 4.799 -1.955 -0.396 HD11 LEU 31 BL2 H16 H16 H 0 1 N N N 65.829 -52.402 16.106 3.849 -3.444 -0.622 HD12 LEU 32 BL2 H17 H17 H 0 1 N N N 64.780 -53.685 16.799 3.860 -2.195 -1.890 HD13 LEU 33 BL2 H18 H18 H 0 1 N N N 66.531 -56.034 15.807 3.620 -1.531 1.765 HD21 LEU 34 BL2 H19 H19 H 0 1 N N N 64.743 -55.990 15.648 1.842 -1.468 1.812 HD22 LEU 35 BL2 H20 H20 H 0 1 N N N 65.768 -56.234 14.193 2.671 -3.020 1.540 HD23 LEU 36 BL2 H21 H21 H 0 1 N N N 61.777 -53.017 11.795 2.563 3.587 0.428 HXT LEU 37 # 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 BL2 C3 CT SING N N 1 BL2 CT C1 SING N N 2 BL2 CT O2 SING N N 3 BL2 CT C2 SING N N 4 BL2 O C DOUB N N 5 BL2 O1 CX DOUB N N 6 BL2 O2 CX SING N N 7 BL2 CX N SING N N 8 BL2 C OXT SING N N 9 BL2 C CA SING N N 10 BL2 N CA SING N N 11 BL2 CA CB SING N N 12 BL2 CB CG SING N N 13 BL2 CG CD2 SING N N 14 BL2 CG CD1 SING N N 15 BL2 C1 H1 SING N N 16 BL2 C1 H2 SING N N 17 BL2 C1 H3 SING N N 18 BL2 C2 H4 SING N N 19 BL2 C2 H5 SING N N 20 BL2 C2 H6 SING N N 21 BL2 C3 H7 SING N N 22 BL2 C3 H8 SING N N 23 BL2 C3 H9 SING N N 24 BL2 N H10 SING N N 25 BL2 CA H11 SING N N 26 BL2 CB H12 SING N N 27 BL2 CB H13 SING N N 28 BL2 CG H14 SING N N 29 BL2 CD1 H15 SING N N 30 BL2 CD1 H16 SING N N 31 BL2 CD1 H17 SING N N 32 BL2 CD2 H18 SING N N 33 BL2 CD2 H19 SING N N 34 BL2 CD2 H20 SING N N 35 BL2 OXT H21 SING N N 36 # 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 BL2 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C" BL2 InChI InChI 1.03 "InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1" BL2 InChIKey InChI 1.03 MDXGYYOJGPFFJL-QMMMGPOBSA-N BL2 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O" BL2 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)OC(C)(C)C)C(O)=O" BL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C" BL2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)O)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 BL2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(tert-butoxycarbonyl)-L-leucine" BL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BL2 "Create component" 2012-05-31 RCSB BL2 "Modify subcomponent list" 2012-06-07 RCSB BL2 "Modify linking type" 2013-01-24 RCSB BL2 "Initial release" 2013-05-22 RCSB #