data_CWR # _chem_comp.id CWR _chem_comp.name "(4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms "(ALA-SER-GLY) CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-24 _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 156.139 _chem_comp.one_letter_code S _chem_comp.three_letter_code CWR _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 2G16 _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 CWR C1 C1 C 0 1 N N N Y N N -0.019 26.879 32.111 -0.638 -1.628 0.289 C1 CWR 1 CWR N2 N2 N 0 1 N N N Y N N -1.198 27.415 31.988 -2.007 -1.331 -0.145 N2 CWR 2 CWR N3 N3 N 0 1 N N N Y N N 0.632 26.810 30.894 0.006 -0.333 0.547 N3 CWR 3 CWR C2 C2 C 0 1 N N N Y N N -0.262 27.366 29.932 -0.923 0.610 0.280 C2 CWR 4 CWR O2 O2 O 0 1 N N N Y N N -0.062 27.490 28.720 -0.764 1.810 0.377 O2 CWR 5 CWR CA2 CA2 C 0 1 N N N Y N N -1.407 27.731 30.706 -2.168 -0.065 -0.150 CA2 CWR 6 CWR CA3 CA3 C 0 1 N N N Y N N 1.734 26.388 30.541 1.380 -0.109 1.002 CA3 CWR 7 CWR C3 C3 C 0 1 N N N Y N Y 1.999 25.046 30.144 2.290 0.018 -0.192 C3 CWR 8 CWR O3 O3 O 0 1 N N N Y N Y 2.905 24.762 29.273 1.837 -0.069 -1.309 O3 CWR 9 CWR CB2 CB2 C 0 1 N N N N N N -2.457 28.276 30.231 -3.442 0.641 -0.538 CB2 CWR 10 CWR OXT OXT O 0 1 N Y N Y N Y 1.218 24.151 30.690 3.604 0.229 -0.015 OXT CWR 11 CWR H11 H11 H 0 1 N N N Y N N 0.580 27.492 32.800 -0.656 -2.225 1.202 H11 CWR 12 CWR H12 H12 H 0 1 N N N Y N N -0.141 25.857 32.499 -0.104 -2.161 -0.497 H12 CWR 13 CWR HA31 HA31 H 0 0 N N N Y N N 1.997 26.996 29.663 1.423 0.808 1.591 HA31 CWR 14 CWR HA32 HA32 H 0 0 N N N Y N N 2.295 26.444 31.486 1.701 -0.950 1.616 HA32 CWR 15 CWR HB21 HB21 H 0 0 N N N N N N -2.195 29.245 29.780 -3.800 1.233 0.304 HB21 CWR 16 CWR HB22 HB22 H 0 0 N N N N N N -2.895 27.621 29.464 -3.250 1.296 -1.388 HB22 CWR 17 CWR HXT HXT H 0 1 N Y N Y N Y 1.430 23.292 30.344 4.148 0.303 -0.811 HXT CWR 18 CWR HB23 HB23 H 0 0 N N N N N N -3.187 28.433 31.039 -4.197 -0.097 -0.810 HB23 CWR 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 CWR C1 N2 SING N N 1 CWR C1 N3 SING N N 2 CWR N2 CA2 DOUB N N 3 CWR N3 C2 SING N N 4 CWR N3 CA3 SING N N 5 CWR C2 O2 DOUB N N 6 CWR C2 CA2 SING N N 7 CWR CA2 CB2 SING N N 8 CWR CA3 C3 SING N N 9 CWR C3 O3 DOUB N N 10 CWR C3 OXT SING N N 11 CWR C1 H11 SING N N 12 CWR C1 H12 SING N N 13 CWR CB2 HB23 SING N N 14 CWR CA3 HA31 SING N N 15 CWR CA3 HA32 SING N N 16 CWR CB2 HB21 SING N N 17 CWR CB2 HB22 SING N N 18 CWR HXT OXT 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 CWR SMILES ACDLabs 10.04 "O=C1C(=NCN1CC(=O)O)C" CWR SMILES_CANONICAL CACTVS 3.341 "CC1=NCN(CC(O)=O)C1=O" CWR SMILES CACTVS 3.341 "CC1=NCN(CC(O)=O)C1=O" CWR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=NCN(C1=O)CC(=O)O" CWR SMILES "OpenEye OEToolkits" 1.5.0 "CC1=NCN(C1=O)CC(=O)O" CWR InChI InChI 1.03 "InChI=1S/C6H8N2O3/c1-4-6(11)8(3-7-4)2-5(9)10/h2-3H2,1H3,(H,9,10)" CWR InChIKey InChI 1.03 PQCLFXQUIHKATH-UHFFFAOYSA-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 CWR "SYSTEMATIC NAME" ACDLabs 10.04 "(4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid" CWR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-methyl-5-oxo-2H-imidazol-1-yl)ethanoic 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 CWR "Create component" 2006-02-24 RCSB CWR "Modify descriptor" 2011-06-04 RCSB CWR "Modify synonyms" 2020-06-05 PDBE CWR "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CWR _pdbx_chem_comp_synonyms.name "(ALA-SER-GLY) CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #