data_CLV # _chem_comp.id CLV _chem_comp.name "{(2S)-2-[(1S)-1-AMINOETHYL]-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 "C7 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id "ALA, PHE, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (ALA-PHE-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-22 _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 185.181 _chem_comp.one_letter_code AFG _chem_comp.three_letter_code CLV _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 2HGY _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 CLV N1 N1 N 0 1 N N N Y Y N 24.130 27.040 1.110 2.396 0.480 1.367 N1 CLV 1 CLV CA1 CA1 C 0 1 N N S Y N N 25.115 26.042 1.502 1.776 1.251 0.282 CA1 CLV 2 CLV CB1 CB1 C 0 1 N N N N N N 26.120 25.681 0.430 2.868 1.904 -0.568 CB1 CLV 3 CLV C1 C1 C 0 1 N N S Y N N 25.802 26.549 2.776 0.938 0.318 -0.593 C1 CLV 4 CLV N2 N2 N 0 1 N N N Y N N 27.028 27.000 2.846 1.753 -0.814 -1.047 N2 CLV 5 CLV N3 N3 N 0 1 N N N Y N N 25.175 26.633 4.010 -0.165 -0.254 0.191 N3 CLV 6 CLV C2 C2 C 0 1 N N N Y N N 26.094 27.165 4.903 0.016 -1.591 0.179 C2 CLV 7 CLV O2 O2 O 0 1 N N N Y N N 25.841 27.353 6.091 -0.698 -2.409 0.723 O2 CLV 8 CLV CA2 CA2 C 0 1 N N N Y N N 27.262 27.386 4.137 1.232 -1.894 -0.610 CA2 CLV 9 CLV CA3 CA3 C 0 1 N N N Y N N 23.810 26.369 4.422 -1.245 0.481 0.854 CA3 CLV 10 CLV C3 C3 C 0 1 N N N Y N Y 23.542 24.931 4.903 -2.404 0.637 -0.097 C3 CLV 11 CLV O3 O3 O 0 1 N N N Y N Y 22.589 24.736 5.719 -2.335 0.181 -1.214 O3 CLV 12 CLV OXT OXT O 0 1 N Y N Y N Y 24.329 23.994 4.457 -3.513 1.283 0.297 OXT CLV 13 CLV H HN11 H 0 0 N N N Y Y N 23.904 27.613 1.898 2.956 1.074 1.960 HN11 CLV 14 CLV H2 HN12 H 0 0 N Y N Y Y N 24.506 27.610 0.380 1.699 -0.013 1.905 HN12 CLV 15 CLV HA1 HA1 H 0 1 N N N Y N N 24.584 25.095 1.681 1.135 2.024 0.706 HA1 CLV 16 CLV HB11 HB11 H 0 0 N N N N N N 25.607 25.593 -0.539 3.509 1.131 -0.993 HB11 CLV 17 CLV HB12 HB12 H 0 0 N N N N N N 26.888 26.466 0.369 2.408 2.477 -1.374 HB12 CLV 18 CLV HB13 HB13 H 0 0 N N N N N N 26.595 24.721 0.681 3.465 2.569 0.055 HB13 CLV 19 CLV H1 H1 H 0 1 N N N Y N N 25.511 25.963 1.892 0.545 0.863 -1.452 H1 CLV 20 CLV HA2 HA2 H 0 1 N N N Y N N 28.189 27.794 4.511 1.621 -2.885 -0.789 HA2 CLV 21 CLV HA31 HA31 H 0 0 N N N Y N N 23.575 27.049 5.254 -1.571 -0.069 1.737 HA31 CLV 22 CLV HA32 HA32 H 0 0 N N N Y N N 23.182 26.521 3.532 -0.885 1.466 1.152 HA32 CLV 23 CLV HXT HXT H 0 1 N Y N Y N Y 24.076 23.160 4.836 -4.230 1.357 -0.348 HXT CLV 24 # 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 CLV N1 CA1 SING N N 1 CLV N1 H SING N N 2 CLV N1 H2 SING N N 3 CLV CA1 CB1 SING N N 4 CLV CA1 C1 SING N N 5 CLV CA1 HA1 SING N N 6 CLV CB1 HB11 SING N N 7 CLV CB1 HB12 SING N N 8 CLV CB1 HB13 SING N N 9 CLV C1 N2 SING N N 10 CLV C1 N3 SING N N 11 CLV C1 H1 SING N N 12 CLV N2 CA2 DOUB N N 13 CLV N3 CA3 SING N N 14 CLV N3 C2 SING N N 15 CLV C2 CA2 SING N N 16 CLV C2 O2 DOUB N N 17 CLV CA2 HA2 SING N N 18 CLV CA3 C3 SING N N 19 CLV CA3 HA31 SING N N 20 CLV CA3 HA32 SING N N 21 CLV C3 OXT SING N N 22 CLV C3 O3 DOUB N N 23 CLV OXT HXT SING N N 24 # 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 CLV SMILES ACDLabs 10.04 "O=C1C=NC(N1CC(=O)O)C(N)C" CLV SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)[C@H]1N=CC(=O)N1CC(O)=O" CLV SMILES CACTVS 3.341 "C[CH](N)[CH]1N=CC(=O)N1CC(O)=O" CLV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C1N=CC(=O)N1CC(=O)O)N" CLV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C1N=CC(=O)N1CC(=O)O)N" CLV InChI InChI 1.03 "InChI=1S/C7H11N3O3/c1-4(8)7-9-2-5(11)10(7)3-6(12)13/h2,4,7H,3,8H2,1H3,(H,12,13)/t4-,7-/m0/s1" CLV InChIKey InChI 1.03 BWZRMBUNAOJHOY-FFWSUHOLSA-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 CLV "SYSTEMATIC NAME" ACDLabs 10.04 "{(2S)-2-[(1S)-1-aminoethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid" CLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-aminoethyl]-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 CLV "Create component" 2007-03-22 RCSB CLV "Modify descriptor" 2011-06-04 RCSB CLV "Modify synonyms" 2020-06-05 PDBE CLV "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CLV _pdbx_chem_comp_synonyms.name "CHROMOPHORE (ALA-PHE-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #