data_5VV # _chem_comp.id 5VV _chem_comp.name N-carbamoyl-L-Asparagine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _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 160.128 _chem_comp.one_letter_code N _chem_comp.three_letter_code 5VV _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 5FAX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5VV N N N 0 1 N N N Y Y N -13.169 -15.839 37.745 -0.609 -0.211 -0.503 N 5VV 1 5VV C9 C9 C 0 1 N N N N N N -12.164 -16.596 38.206 -1.647 -0.920 -0.017 C9 5VV 2 5VV O10 O10 O 0 1 N N N N N N -11.750 -16.516 39.403 -2.264 -1.830 -0.795 O10 5VV 3 5VV O11 O11 O 0 1 N N N N N N -11.598 -17.419 37.432 -2.026 -0.739 1.123 O11 5VV 4 5VV CA CA C 0 1 N N S Y N N -13.759 -14.659 38.472 0.062 0.779 0.344 CA 5VV 5 5VV CB CB C 0 1 N N N N N N -14.905 -14.062 37.676 1.498 0.978 -0.145 CB 5VV 6 5VV CG CG C 0 1 N N N N N N -14.637 -13.088 36.518 2.274 -0.299 0.042 CG 5VV 7 5VV ND2 ND2 N 0 1 N N N N N N -15.793 -12.656 35.775 3.571 -0.359 -0.321 ND2 5VV 8 5VV OD1 OD1 O 0 1 N N N N N N -13.342 -12.620 36.225 1.733 -1.274 0.520 OD1 5VV 9 5VV C C C 0 1 N N N Y N Y -14.332 -15.043 39.846 -0.681 2.088 0.271 C 5VV 10 5VV O O O 0 1 N N N Y N Y -14.082 -14.276 40.783 -1.668 2.185 -0.417 O 5VV 11 5VV H H1 H 0 1 N N N Y Y N -13.556 -16.075 36.853 -0.304 -0.358 -1.412 H1 5VV 12 5VV H10 H2 H 0 1 N N N N N N -11.035 -17.128 39.533 -3.003 -2.314 -0.403 H2 5VV 13 5VV HA H3 H 0 1 N N N Y N N -12.981 -13.894 38.613 0.075 0.425 1.375 H3 5VV 14 5VV H4 H4 H 0 1 N N N N N N -15.541 -13.526 38.396 1.488 1.246 -1.202 H4 5VV 15 5VV H5 H5 H 0 1 N N N N N N -15.465 -14.908 37.251 1.969 1.777 0.427 H5 5VV 16 5VV H6 H6 H 0 1 N N N N N N -15.690 -12.003 35.024 4.004 0.420 -0.703 H6 5VV 17 5VV H7 H7 H 0 1 N N N N N N -16.699 -13.009 36.010 4.071 -1.181 -0.200 H7 5VV 18 5VV H8 H8 H 0 1 N N N Y N Y -14.922 -15.937 39.986 -0.329 2.940 0.834 H8 5VV 19 # 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 5VV ND2 CG SING N N 1 5VV OD1 CG DOUB N N 2 5VV CG CB SING N N 3 5VV O11 C9 DOUB N N 4 5VV CB CA SING N N 5 5VV N C9 SING N N 6 5VV N CA SING N N 7 5VV C9 O10 SING N N 8 5VV CA C SING N N 9 5VV C O DOUB N N 10 5VV N H SING N N 11 5VV O10 H10 SING N N 12 5VV CA HA SING N N 13 5VV CB H4 SING N N 14 5VV CB H5 SING N N 15 5VV ND2 H6 SING N N 16 5VV ND2 H7 SING N N 17 5VV C H8 SING N N 18 # 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 5VV InChI InChI 1.03 "InChI=1S/C5H8N2O4/c6-4(9)1-3(2-8)7-5(10)11/h2-3,7H,1H2,(H2,6,9)(H,10,11)/t3-/m0/s1" 5VV InChIKey InChI 1.03 AKNQOGQFPGWUDZ-VKHMYHEASA-N 5VV SMILES_CANONICAL CACTVS 3.385 "NC(=O)C[C@H](NC(O)=O)C=O" 5VV SMILES CACTVS 3.385 "NC(=O)C[CH](NC(O)=O)C=O" 5VV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H](C=O)NC(=O)O)C(=O)N" 5VV SMILES "OpenEye OEToolkits" 2.0.4 "C(C(C=O)NC(=O)O)C(=O)N" # _pdbx_chem_comp_identifier.comp_id 5VV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "[(2~{S})-4-azanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamic 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 5VV "Create component" 2015-12-14 EBI 5VV "Initial release" 2016-05-18 RCSB 5VV "Other modification" 2019-09-04 EBI 5VV "Modify backbone" 2023-11-03 PDBE #