data_B3Q # _chem_comp.id B3Q _chem_comp.name "(3S)-3,6-diamino-6-oxohexanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-beta-3-homoglutamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-05 _chem_comp.pdbx_modified_date 2023-11-03 _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 160.171 _chem_comp.one_letter_code X _chem_comp.three_letter_code B3Q _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 3C3G _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 B3Q N N N 0 1 N N N Y Y N 16.334 9.288 18.943 -0.715 1.289 0.926 N B3Q 1 B3Q CA CB C 0 1 N N S Y N N 17.012 9.908 17.849 -0.584 0.227 -0.081 CB B3Q 2 B3Q CG CG C 0 1 N N N N N N 17.432 11.309 18.298 0.776 -0.458 0.074 CG B3Q 3 B3Q CB CA C 0 1 N N N Y N N 18.190 8.993 17.554 -1.699 -0.803 0.116 CA B3Q 4 B3Q C C C 0 1 N N N Y N Y 17.903 7.821 16.615 -3.033 -0.157 -0.156 C B3Q 5 B3Q O O O 0 1 N N N Y N Y 17.599 8.016 15.451 -3.086 1.007 -0.475 O B3Q 6 B3Q H HN H 0 1 N N N Y Y N 16.977 9.143 19.695 -0.646 0.912 1.859 HN B3Q 7 B3Q HA HB H 0 1 N N N Y N N 16.407 10.034 16.939 -0.662 0.660 -1.078 HB B3Q 8 B3Q HG HG H 0 1 N N N N N N 17.036 11.504 19.305 0.889 -0.813 1.098 HG B3Q 9 B3Q HGA HGA H 0 1 N N N N N N 18.530 11.373 18.314 0.837 -1.302 -0.613 HGA B3Q 10 B3Q HB1 HA H 0 1 N N N Y N N 18.974 9.606 17.085 -1.550 -1.635 -0.572 HA B3Q 11 B3Q HB2 HAA H 0 1 N N N Y N N 18.475 8.546 18.518 -1.676 -1.171 1.142 HAA B3Q 12 B3Q H2 HNA H 0 1 N Y N Y Y N 15.588 9.879 19.251 -0.029 2.014 0.777 HNA B3Q 13 B3Q CD CD C 0 1 N N N N N N 16.874 12.357 17.317 1.889 0.542 -0.246 C5 B3Q 14 B3Q OXT OXT O 0 1 N Y N Y N Y 17.993 6.482 17.108 -4.161 -0.876 -0.045 OXT B3Q 15 B3Q CE CE C 0 1 N N N N N N 16.435 13.182 17.878 3.228 -0.132 -0.094 C6 B3Q 16 B3Q H8 H8 H 0 1 N N N N N N 17.689 12.737 16.684 1.776 0.897 -1.270 H8 B3Q 17 B3Q H9 H9 H 0 1 N N N N N N 16.103 11.893 16.684 1.827 1.386 0.441 H9 B3Q 18 B3Q HXT HXT H 0 1 N Y N Y N Y 17.788 5.872 16.409 -4.993 -0.418 -0.229 HXT B3Q 19 B3Q NF2 NF2 N 0 1 N N N N N N 17.012 14.107 17.878 4.361 0.560 -0.326 N2 B3Q 20 B3Q OF1 OF1 O 0 1 N N N N N N 15.006 13.231 17.878 3.286 -1.298 0.238 O3 B3Q 21 B3Q H11 H11 H 0 1 N N N N N N 16.649 14.892 18.380 4.315 1.492 -0.590 H11 B3Q 22 B3Q H12 H12 H 0 1 N N N N N N 17.882 14.169 17.389 5.223 0.126 -0.228 H12 B3Q 23 # 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 B3Q N H SING N N 1 B3Q N H2 SING N N 2 B3Q CA N SING N N 3 B3Q CA CG SING N N 4 B3Q CG HG SING N N 5 B3Q CG HGA SING N N 6 B3Q CG CD SING N N 7 B3Q CB CA SING N N 8 B3Q CB HB1 SING N N 9 B3Q C CB SING N N 10 B3Q C OXT SING N N 11 B3Q O C DOUB N N 12 B3Q HA CA SING N N 13 B3Q HB2 CB SING N N 14 B3Q CD CE SING N N 15 B3Q CD H8 SING N N 16 B3Q CD H9 SING N N 17 B3Q OXT HXT SING N N 18 B3Q CE NF2 SING N N 19 B3Q CE OF1 DOUB N N 20 B3Q NF2 H11 SING N N 21 B3Q NF2 H12 SING N N 22 # 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 B3Q SMILES ACDLabs 10.04 "O=C(N)CCC(N)CC(=O)O" B3Q SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(N)=O)CC(O)=O" B3Q SMILES CACTVS 3.341 "N[CH](CCC(N)=O)CC(O)=O" B3Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@@H](CC(=O)O)N" B3Q SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(CC(=O)O)N" B3Q InChI InChI 1.03 "InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1" B3Q InChIKey InChI 1.03 IDNSGZOFDGAHTI-BYPYZUCNSA-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 B3Q "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3,6-diamino-6-oxohexanoic acid" B3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3,6-diamino-6-oxo-hexanoic 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 B3Q "Create component" 2008-02-05 RCSB B3Q "Modify descriptor" 2011-06-04 RCSB B3Q "Modify synonyms" 2021-03-01 PDBE B3Q "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B3Q _pdbx_chem_comp_synonyms.name "(S)-beta-3-homoglutamine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #