data_B3X # _chem_comp.id B3X _chem_comp.name "(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-28 _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 146.144 _chem_comp.one_letter_code N _chem_comp.three_letter_code B3X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 B3X OE1 OE1 O 0 1 N N N N N N -5.125 -9.871 19.976 -1.020 -2.900 0.220 OE1 B3X 1 B3X CD CD C 0 1 N N N N N N -4.304 -9.526 19.167 -0.885 -1.746 -0.176 CD B3X 2 B3X NE2 NE2 N 0 1 N N N N N N -4.581 -9.434 17.854 -1.904 -1.009 -0.737 NE2 B3X 3 B3X CG CG C 0 1 N N N N N N -2.897 -9.234 19.649 0.436 -0.995 -0.152 CG B3X 4 B3X CA CB C 0 1 N N S Y N N -2.801 -7.909 20.465 1.343 -1.371 1.031 CB B3X 5 B3X N N N 0 1 N N N Y Y N -3.455 -6.848 19.718 0.607 -1.105 2.273 N B3X 6 B3X CB CA C 0 1 N N N Y N N -1.352 -7.543 20.669 2.637 -0.544 1.073 CA B3X 7 B3X C C C 0 1 N N N Y N Y -1.154 -6.646 21.864 3.516 -0.777 -0.130 C B3X 8 B3X O O O 0 1 N N N Y N Y -1.300 -7.114 22.989 3.628 -1.860 -0.692 O B3X 9 B3X OXT OXT O 0 1 N Y N Y N Y -0.828 -5.391 21.624 4.190 0.333 -0.518 OXT B3X 10 B3X HE21 HE21 H 0 0 N N N N N N -3.742 -9.166 17.380 -1.719 -0.066 -1.065 HE21 B3X 11 B3X HE22 HE22 H 0 0 N N N N N N -5.469 -9.603 17.427 -2.838 -1.396 -0.828 HE22 B3X 12 B3X HG3 HG3 H 0 1 N N N N N N -2.572 -10.063 20.295 0.928 -1.247 -1.102 HG3 B3X 13 B3X HG2 HG2 H 0 1 N N N N N N -2.257 -9.126 18.761 0.250 0.086 -0.165 HG2 B3X 14 B3X HA HB H 0 1 N N N Y N N -3.287 -8.042 21.443 1.587 -2.439 0.999 HB B3X 15 B3X H H H 0 1 N N N Y Y N -3.605 -6.062 20.317 -0.091 -1.758 2.544 H B3X 16 B3X H2 H2 H 0 1 N Y N Y Y N -2.876 -6.576 18.950 0.691 -0.200 2.675 H2 B3X 17 B3X HB1 HA1 H 0 1 N N N Y N N -0.776 -8.467 20.825 3.198 -0.726 1.998 HA1 B3X 18 B3X HB2 HA2 H 0 1 N N N Y N N -1.011 -6.999 19.776 2.411 0.531 1.076 HA2 B3X 19 B3X HXT HXT H 0 1 N Y N Y N Y -0.729 -4.926 22.447 4.784 0.221 -1.289 HXT B3X 20 # 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 B3X OE1 CD DOUB N N 1 B3X CD NE2 SING N N 2 B3X CD CG SING N N 3 B3X NE2 HE21 SING N N 4 B3X NE2 HE22 SING N N 5 B3X CG CA SING N N 6 B3X CG HG3 SING N N 7 B3X CG HG2 SING N N 8 B3X CA N SING N N 9 B3X CA CB SING N N 10 B3X CA HA SING N N 11 B3X N H SING N N 12 B3X N H2 SING N N 13 B3X CB C SING N N 14 B3X CB HB1 SING N N 15 B3X CB HB2 SING N N 16 B3X C OXT SING N N 17 B3X C O DOUB N N 18 B3X OXT HXT SING N N 19 # 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 B3X SMILES ACDLabs 10.04 "O=C(N)CC(N)CC(=O)O" B3X SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(N)=O)CC(O)=O" B3X SMILES CACTVS 3.341 "N[CH](CC(N)=O)CC(O)=O" B3X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](CC(=O)O)N)C(=O)N" B3X SMILES "OpenEye OEToolkits" 1.5.0 "C(C(CC(=O)O)N)C(=O)N" B3X InChI InChI 1.03 "InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" B3X InChIKey InChI 1.03 XOYSDPUJMJWCBH-VKHMYHEASA-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 B3X "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3,5-diamino-5-oxopentanoic acid" B3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3,5-diamino-5-oxo-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 B3X "Create component" 2007-02-28 RCSB B3X "Modify descriptor" 2011-06-04 RCSB B3X "Modify backbone" 2023-11-03 PDBE #