data_NCB # _chem_comp.id NCB _chem_comp.name N-CARBAMOYL-ALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-10 _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 132.118 _chem_comp.one_letter_code A _chem_comp.three_letter_code NCB _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 1QMV _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 NCB N N N 0 1 N N N Y Y N 26.255 -9.244 72.762 -0.358 -0.319 -0.653 N NCB 1 NCB CA CA C 0 1 N N R Y N N 24.936 -9.561 72.302 0.492 0.078 0.470 CA NCB 2 NCB C C C 0 1 N N N Y N Y 23.996 -9.811 73.468 -0.333 0.137 1.729 C NCB 3 NCB O O O 0 1 N N N Y N Y 23.479 -10.985 73.580 -1.512 -0.126 1.691 O NCB 4 NCB OXT OXT O 0 1 N Y N Y N Y 23.686 -8.801 74.262 0.239 0.481 2.893 OXT NCB 5 NCB CB CB C 0 1 N N N N N N 24.373 -8.835 71.126 1.616 -0.944 0.645 CB NCB 6 NCB O3 O3 O 0 1 N N N N N N 27.857 -8.616 71.537 0.883 0.835 -2.088 O3 NCB 7 NCB C3 C3 C 0 1 N N N N N N 27.342 -9.658 72.069 -0.076 0.114 -1.898 C3 NCB 8 NCB N2 N2 N 0 1 N N N N N N 27.901 -10.831 71.856 -0.859 -0.251 -2.932 N2 NCB 9 NCB H H H 0 1 N N N Y Y N 26.345 -9.571 73.723 -1.125 -0.894 -0.502 H NCB 10 NCB HA HA H 0 1 N N N Y N N 25.070 -10.529 71.765 0.921 1.060 0.271 HA NCB 11 NCB HXT HO H 0 1 N Y N Y N Y 23.097 -8.957 74.991 -0.290 0.519 3.701 HXT NCB 12 NCB HB3 3HB H 0 1 N N N N N N 23.346 -9.081 70.767 1.187 -1.926 0.844 HB3 NCB 13 NCB HB2 2HB H 0 1 N N N N N N 24.426 -7.739 71.325 2.214 -0.986 -0.265 HB2 NCB 14 NCB HB1 1HB H 0 1 N N N N N N 25.082 -8.938 70.271 2.249 -0.648 1.482 HB1 NCB 15 NCB H22 2H2 H 0 1 N N N N N N 27.490 -11.662 72.280 -0.656 0.060 -3.828 H22 NCB 16 NCB H21 1H2 H 0 1 N N N N N N 28.719 -11.142 71.333 -1.626 -0.826 -2.781 H21 NCB 17 # 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 NCB N CA SING N N 1 NCB N C3 SING N N 2 NCB N H SING N N 3 NCB CA C SING N N 4 NCB CA CB SING N N 5 NCB CA HA SING N N 6 NCB C O DOUB N N 7 NCB C OXT SING N N 8 NCB OXT HXT SING N N 9 NCB CB HB3 SING N N 10 NCB CB HB2 SING N N 11 NCB CB HB1 SING N N 12 NCB O3 C3 DOUB N N 13 NCB C3 N2 SING N N 14 NCB N2 H22 SING N N 15 NCB N2 H21 SING N N 16 # 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 NCB SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)N)C" NCB SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(N)=O)C(O)=O" NCB SMILES CACTVS 3.341 "C[CH](NC(N)=O)C(O)=O" NCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)NC(=O)N" NCB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)N" NCB InChI InChI 1.03 "InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1" NCB InChIKey InChI 1.03 LUSWEUMSEVLFEQ-UWTATZPHSA-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 NCB "SYSTEMATIC NAME" ACDLabs 10.04 N-carbamoyl-D-alanine NCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(aminocarbonylamino)propanoic 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 NCB "Create component" 1999-10-10 EBI NCB "Modify descriptor" 2011-06-04 RCSB NCB "Modify backbone" 2023-11-03 PDBE #