data_KWS # _chem_comp.id KWS _chem_comp.name "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id "THR, SER, GLY" _chem_comp.pdbx_synonyms "PEPTIDE DERIVED CHROMOPHORE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-18 _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 227.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWS _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 3UNV _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 KWS C3 C C 0 1 N N N Y N Y 22.607 60.663 14.293 0.776 2.376 0.119 C KWS 1 KWS N1 N N 0 1 N N N Y Y N 25.551 60.912 13.391 -2.309 -1.435 -1.358 N KWS 2 KWS O3 O O 0 1 N N N Y N Y 22.641 60.993 13.066 0.640 1.935 1.235 O KWS 3 KWS C1 C1 C 0 1 N N N Y N N 24.893 62.993 14.201 -0.168 -0.737 -0.445 C1 KWS 4 KWS C2 C2 C 0 1 N N N Y N N 23.056 63.738 14.757 2.019 -0.657 -0.164 C2 KWS 5 KWS N2 N2 N 0 1 N N N Y N N 24.858 64.264 13.811 0.132 -1.913 0.007 N2 KWS 6 KWS O2 O2 O 0 1 N N N Y N N 21.725 63.687 15.342 3.177 -0.287 -0.130 O2 KWS 7 KWS N3 N3 N 0 1 N N N Y N N 23.800 62.665 14.875 0.941 0.053 -0.565 N3 KWS 8 KWS CA1 CA C 0 1 N N R Y N N 26.046 62.119 14.048 -1.564 -0.298 -0.802 CA KWS 9 KWS CB CB C 0 1 N N R N N N 27.087 62.850 13.242 -2.275 0.213 0.453 CB KWS 10 KWS CA2 CA2 C 0 1 N N N Y N N 23.649 64.798 14.146 1.485 -1.983 0.223 CA2 KWS 11 KWS CA3 CA3 C 0 1 N N N Y N N 23.367 61.356 15.424 0.958 1.437 -1.046 CA3 KWS 12 KWS CB2 CB2 C 0 1 N N N N N N 23.144 66.204 13.830 2.182 -3.038 0.689 CB2 KWS 13 KWS OG1 OG1 O 0 1 N N N N N N 26.735 63.108 11.876 -2.236 -0.795 1.465 OG1 KWS 14 KWS CG2 CG2 C 0 1 N N N N N N 28.350 61.994 13.292 -3.731 0.542 0.117 CG2 KWS 15 KWS OXT OXT O 0 1 N Y N Y N Y 21.786 59.546 14.646 0.759 3.703 -0.085 O4 KWS 16 KWS H HN H 0 1 N N N Y Y N 26.306 60.270 13.259 -2.368 -2.190 -0.691 HN KWS 17 KWS H2 HNA H 0 1 N Y N Y Y N 24.848 60.487 13.961 -3.227 -1.151 -1.665 HNA KWS 18 KWS HA1 HA H 0 1 N N N Y N N 26.461 61.866 15.035 -1.516 0.501 -1.542 HA KWS 19 KWS HB HB H 0 1 N N N N N N 27.304 63.804 13.745 -1.774 1.110 0.815 HB KWS 20 KWS HA31 HA3 H 0 1 N N N Y N N 22.710 61.504 16.294 0.149 1.583 -1.761 HA3 KWS 21 KWS HA32 HA3A H 0 0 N N N Y N N 24.240 60.757 15.722 1.913 1.641 -1.531 HA3A KWS 22 KWS HB2 HB2 H 0 1 N N N N N N 23.771 66.893 13.284 1.671 -3.956 0.937 HB2 KWS 23 KWS HB2A HB2A H 0 0 N N N N N N 22.160 66.509 14.153 3.252 -2.965 0.814 HB2A KWS 24 KWS HOG1 HOG1 H 0 0 N N N N N N 27.446 63.570 11.447 -2.665 -1.624 1.211 HOG1 KWS 25 KWS HG2 HG2 H 0 1 N N N N N N 29.149 62.484 12.716 -4.232 -0.356 -0.245 HG2 KWS 26 KWS HG2A HG2A H 0 0 N N N N N N 28.672 61.876 14.337 -4.237 0.905 1.011 HG2A KWS 27 KWS HG2B HG2B H 0 0 N N N N N N 28.140 61.005 12.859 -3.761 1.311 -0.655 HG2B KWS 28 KWS HXT HXT H 0 1 N Y N Y N Y 21.367 59.201 13.866 0.639 4.265 0.693 HXT KWS 29 # 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 KWS C3 CA3 SING N N 1 KWS C3 OXT SING N N 2 KWS N1 CA1 SING N N 3 KWS N1 H SING N N 4 KWS N1 H2 SING N N 5 KWS O3 C3 DOUB N N 6 KWS C1 N3 SING N N 7 KWS C2 N3 SING N N 8 KWS C2 O2 DOUB N N 9 KWS N2 C1 DOUB N N 10 KWS N2 CA2 SING N N 11 KWS N3 CA3 SING N N 12 KWS CA1 C1 SING N N 13 KWS CA1 HA1 SING N N 14 KWS CB CA1 SING N N 15 KWS CB CG2 SING N N 16 KWS CB HB SING N N 17 KWS CA2 C2 SING N N 18 KWS CA3 HA31 SING N N 19 KWS CA3 HA32 SING N N 20 KWS CB2 CA2 DOUB N N 21 KWS CB2 HB2 SING N N 22 KWS CB2 HB2A SING N N 23 KWS OG1 CB SING N N 24 KWS OG1 HOG1 SING N N 25 KWS CG2 HG2 SING N N 26 KWS CG2 HG2A SING N N 27 KWS CG2 HG2B SING N N 28 KWS OXT HXT SING N N 29 # 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 KWS SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C" KWS InChI InChI 1.03 "InChI=1S/C9H13N3O4/c1-4-9(16)12(3-6(14)15)8(11-4)7(10)5(2)13/h5,7,13H,1,3,10H2,2H3,(H,14,15)/t5-,7+/m1/s1" KWS InChIKey InChI 1.03 XVNVRKWEENONTK-VDTYLAMSSA-N KWS SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O" KWS SMILES CACTVS 3.370 "C[CH](O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O" KWS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N)O" KWS SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O" # 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 KWS "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-4-methylidene-5-oxidanylidene-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 KWS "Create component" 2011-11-18 RCSB KWS "Modify synonyms" 2021-03-01 PDBE KWS "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KWS _pdbx_chem_comp_synonyms.name "PEPTIDE DERIVED CHROMOPHORE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #