data_CRX # _chem_comp.id CRX _chem_comp.name "[2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id "ALA, SER, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (ALA-SER-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-28 _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 215.207 _chem_comp.one_letter_code ASG _chem_comp.three_letter_code CRX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YJ2 _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 CRX N1 N1 N 0 1 N N N Y Y N 23.812 27.127 1.467 2.871 -1.543 3.961 N1 CRX 1 CRX CA1 CA1 C 0 1 N N S Y N N 24.759 26.115 1.691 3.854 -0.439 3.842 CA1 CRX 2 CRX CB1 CB1 C 0 1 N N N N N N 25.661 26.184 0.523 5.154 -0.989 3.274 CB1 CRX 3 CRX C1 C1 C 0 1 N N R Y N N 25.614 26.186 2.957 3.267 0.650 2.955 C1 CRX 4 CRX N2 N2 N 0 1 N N N Y N N 26.674 27.188 2.901 2.991 0.122 1.637 N2 CRX 5 CRX N3 N3 N 0 1 N N N Y N N 24.841 26.551 4.127 1.937 1.090 3.372 N3 CRX 6 CRX C2 C2 C 0 1 N N N Y N N 25.694 27.277 5.035 0.952 0.860 2.402 C2 CRX 7 CRX O2 O2 O 0 1 N N N Y N N 25.398 27.528 6.212 -0.240 1.111 2.436 O2 CRX 8 CRX CA2 CA2 C 0 1 N N N Y N N 26.744 27.713 4.184 1.681 0.220 1.269 CA2 CRX 9 CRX CA3 CA3 C 0 1 N N N Y N N 23.555 26.081 4.468 1.681 1.714 4.657 CA3 CRX 10 CRX C3 C3 C 0 1 N N N Y N Y 23.446 24.753 5.064 1.871 3.193 4.518 C3 CRX 11 CRX O3 O3 O 0 1 N N N Y N Y 22.553 24.472 5.882 1.666 3.861 3.515 O3 CRX 12 CRX CB2 CB2 C 0 1 N N N N N N 27.732 28.497 4.533 1.065 -0.148 0.145 CB2 CRX 13 CRX O1 O1 O 0 1 N N N N N N 26.233 24.883 3.002 4.149 1.760 2.875 O1 CRX 14 CRX OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.314 3.716 5.691 OXT CRX 15 CRX H HN11 H 0 0 N N N Y Y N 23.334 27.058 0.568 2.813 -2.172 3.203 HN11 CRX 16 CRX H2 HN12 H 0 0 N Y N Y Y N 23.189 27.079 2.273 2.201 -1.469 4.681 HN12 CRX 17 CRX HA1 HA1 H 0 1 N N N Y N N 24.184 25.170 1.833 4.033 -0.035 4.844 HA1 CRX 18 CRX HB11 HB11 H 0 0 N N N N N N 26.105 27.192 0.351 5.067 -2.060 3.066 HB11 CRX 19 CRX HB12 HB12 H 0 0 N N N N N N 26.413 25.380 0.701 5.429 -0.482 2.342 HB12 CRX 20 CRX HB13 HB13 H 0 0 N N N N N N 25.139 26.108 -0.459 5.978 -0.846 3.981 HB13 CRX 21 CRX HN2 HN2 H 0 1 N N N Y N N 26.539 27.891 2.175 3.693 -0.266 1.022 HN2 CRX 22 CRX HA31 HA31 H 0 0 N N N Y N N 22.897 26.133 3.570 2.390 1.320 5.390 HA31 CRX 23 CRX HA32 HA32 H 0 0 N N N Y N N 23.060 26.823 5.137 0.654 1.498 4.962 HA32 CRX 24 CRX HB21 HB21 H 0 0 N N N N N N 27.788 28.914 5.553 1.618 -0.611 -0.664 HB21 CRX 25 CRX HB22 HB22 H 0 0 N N N N N N 28.548 28.836 3.872 -0.000 0.011 0.020 HB22 CRX 26 CRX HO1 HO1 H 0 1 N N N N N N 26.764 24.927 3.788 4.733 1.602 2.116 HO1 CRX 27 CRX HXT HXT H 0 1 N Y N Y N Y -0.071 -0.864 0.388 2.448 4.686 5.632 HXT CRX 28 # 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 CRX N1 CA1 SING N N 1 CRX N1 H SING N N 2 CRX N1 H2 SING N N 3 CRX CA1 CB1 SING N N 4 CRX CA1 C1 SING N N 5 CRX CA1 HA1 SING N N 6 CRX CB1 HB11 SING N N 7 CRX CB1 HB12 SING N N 8 CRX CB1 HB13 SING N N 9 CRX C1 N2 SING N N 10 CRX C1 N3 SING N N 11 CRX C1 O1 SING N N 12 CRX N2 CA2 SING N N 13 CRX N2 HN2 SING N N 14 CRX N3 C2 SING N N 15 CRX N3 CA3 SING N N 16 CRX C2 O2 DOUB N N 17 CRX C2 CA2 SING N N 18 CRX CA2 CB2 DOUB N N 19 CRX CA3 C3 SING N N 20 CRX CA3 HA31 SING N N 21 CRX CA3 HA32 SING N N 22 CRX C3 O3 DOUB N N 23 CRX C3 OXT SING N N 24 CRX CB2 HB21 SING N N 25 CRX CB2 HB22 SING N N 26 CRX O1 HO1 SING N N 27 CRX OXT HXT SING N N 28 # 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 CRX SMILES ACDLabs 10.04 "O=C(O)CN1C(=O)/C(NC1(O)C(N)C)=C" CRX SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O" CRX SMILES CACTVS 3.341 "C[CH](N)[C]1(O)NC(=C)C(=O)N1CC(O)=O" CRX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@]1(NC(=C)C(=O)N1CC(=O)O)O)N" CRX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C1(NC(=C)C(=O)N1CC(=O)O)O)N" CRX InChI InChI 1.03 "InChI=1S/C8H13N3O4/c1-4-7(14)11(3-6(12)13)8(15,10-4)5(2)9/h5,10,15H,1,3,9H2,2H3,(H,12,13)/t5-,8+/m0/s1" CRX InChIKey InChI 1.03 KGHMLYAJQPCDLM-YLWLKBPMSA-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 CRX "SYSTEMATIC NAME" ACDLabs 10.04 "{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl}acetic acid" CRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxo-imidazolidin-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 CRX "Create component" 2005-01-28 RCSB CRX "Modify descriptor" 2011-06-04 RCSB CRX "Modify synonyms" 2020-06-05 PDBE CRX "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CRX _pdbx_chem_comp_synonyms.name "CHROMOPHORE (ALA-SER-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #