data_BGT # _chem_comp.id BGT _chem_comp.name "TERT-BUTYL D-ALPHA-GLUTAMINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GLUTAMINE T-BUTYL ESTER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 202.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGT _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 2AFU _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 BGT CB CB C 0 1 N N N -15.779 2.726 21.092 -1.399 0.062 -0.074 CB BGT 1 BGT CG CG C 0 1 N N N -14.325 2.243 21.158 -2.777 0.365 0.516 CG BGT 2 BGT CD CD C 0 1 N N N -13.291 3.346 21.294 -3.783 -0.618 -0.026 CD BGT 3 BGT OE1 OE1 O 0 1 N N N -13.477 4.455 20.805 -3.431 -1.476 -0.807 OE1 BGT 4 BGT NE2 NE2 N 0 1 N N N -12.197 3.050 21.981 -5.073 -0.543 0.358 NE2 BGT 5 BGT CT CT C 0 1 N N N -14.349 3.881 25.339 3.010 -0.653 0.134 CT BGT 6 BGT C1 C1 C 0 1 N N N -13.359 4.900 24.721 3.934 0.561 0.243 C1 BGT 7 BGT C2 C2 C 0 1 N N N -15.297 4.579 26.339 2.932 -1.106 -1.326 C2 BGT 8 BGT C3 C3 C 0 1 N N N -13.568 2.797 26.105 3.562 -1.793 0.993 C3 BGT 9 BGT C C C 0 1 N N N -15.875 3.717 23.426 1.000 0.688 -0.008 C BGT 10 BGT O O O 0 1 N N N -16.157 4.935 23.292 1.490 1.274 -0.944 O BGT 11 BGT OXT OXT O 0 1 N N N -15.091 3.141 24.289 1.682 -0.295 0.600 OXT BGT 12 BGT N N N 0 1 N N N -17.942 3.229 22.191 -0.713 2.412 0.008 N BGT 13 BGT CA CA C 0 1 N N S -16.548 2.768 22.429 -0.378 1.060 0.476 CA BGT 14 BGT HB1 1HB H 0 1 N N N -15.821 3.726 20.602 -1.442 0.148 -1.160 HB1 BGT 15 BGT HB2 2HB H 0 1 N N N -16.345 2.114 20.351 -1.101 -0.950 0.199 HB2 BGT 16 BGT HG1 1HG H 0 1 N N N -14.203 1.497 21.977 -2.734 0.279 1.602 HG1 BGT 17 BGT HG2 2HG H 0 1 N N N -14.091 1.601 20.276 -3.075 1.377 0.243 HG2 BGT 18 BGT HE21 1HE2 H 0 0 N N N -12.042 2.127 22.387 -5.354 0.143 0.983 HE21 BGT 19 BGT HE22 2HE2 H 0 0 N N N -11.502 3.791 22.072 -5.720 -1.176 0.009 HE22 BGT 20 BGT H11 1H1 H 0 1 N N N -12.674 4.396 23.999 3.541 1.373 -0.369 H11 BGT 21 BGT H12 2H1 H 0 1 N N N -13.890 5.761 24.254 3.989 0.884 1.283 H12 BGT 22 BGT H13 3H1 H 0 1 N N N -12.795 5.456 25.505 4.931 0.292 -0.107 H13 BGT 23 BGT H21 1H2 H 0 1 N N N -16.009 3.845 26.783 3.929 -1.375 -1.676 H21 BGT 24 BGT H22 2H2 H 0 1 N N N -14.733 5.135 27.123 2.274 -1.971 -1.403 H22 BGT 25 BGT H23 3H2 H 0 1 N N N -15.828 5.440 25.872 2.539 -0.294 -1.938 H23 BGT 26 BGT H31 1H3 H 0 1 N N N -14.280 2.063 26.549 3.617 -1.470 2.032 H31 BGT 27 BGT H32 2H3 H 0 1 N N N -12.800 2.301 25.465 2.903 -2.658 0.915 H32 BGT 28 BGT H33 3H3 H 0 1 N N N -12.883 3.233 26.869 4.558 -2.062 0.642 H33 BGT 29 BGT HN1 1HN H 0 1 N N N -18.450 3.256 23.074 0.038 3.016 0.306 HN1 BGT 30 BGT HN2 2HN H 0 1 N N N -18.419 2.662 21.490 -0.682 2.386 -1.000 HN2 BGT 31 BGT HA HA H 0 1 N N N -16.548 1.738 22.857 -0.398 1.038 1.566 HA BGT 32 # # 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 BGT CB CG SING N N 1 BGT CB CA SING N N 2 BGT CB HB1 SING N N 3 BGT CB HB2 SING N N 4 BGT CG CD SING N N 5 BGT CG HG1 SING N N 6 BGT CG HG2 SING N N 7 BGT CD OE1 DOUB N N 8 BGT CD NE2 SING N N 9 BGT NE2 HE21 SING N N 10 BGT NE2 HE22 SING N N 11 BGT CT C1 SING N N 12 BGT CT C2 SING N N 13 BGT CT C3 SING N N 14 BGT CT OXT SING N N 15 BGT C1 H11 SING N N 16 BGT C1 H12 SING N N 17 BGT C1 H13 SING N N 18 BGT C2 H21 SING N N 19 BGT C2 H22 SING N N 20 BGT C2 H23 SING N N 21 BGT C3 H31 SING N N 22 BGT C3 H32 SING N N 23 BGT C3 H33 SING N N 24 BGT C O DOUB N N 25 BGT C OXT SING N N 26 BGT C CA SING N N 27 BGT N CA SING N N 28 BGT N HN1 SING N N 29 BGT N HN2 SING N N 30 BGT CA HA SING N N 31 # # 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 BGT SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)C(N)CCC(=O)N" BGT SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O" BGT SMILES CACTVS 3.341 "CC(C)(C)OC(=O)[CH](N)CCC(N)=O" BGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)[C@H](CCC(=O)N)N" BGT SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)C(CCC(=O)N)N" BGT InChI InChI 1.03 "InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1" BGT InChIKey InChI 1.03 VVOPSEUXHSUTJS-LURJTMIESA-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 BGT "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl L-glutaminate" BGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl (2S)-2,5-diamino-5-oxo-pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGT "Create component" 2005-07-29 RCSB BGT "Modify descriptor" 2011-06-04 RCSB BGT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BGT _pdbx_chem_comp_synonyms.name "GLUTAMINE T-BUTYL ESTER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##