data_CR5 # _chem_comp.id CR5 _chem_comp.name "(2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O5" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-09-22 _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 204.161 _chem_comp.one_letter_code G _chem_comp.three_letter_code CR5 _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 1QYQ _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 CR5 N1 N N 0 1 N N N Y Y N 2.575 3.968 0.506 -1.425 0.798 -1.212 N CR5 1 CR5 CA1 CA1 C 0 1 N N N Y N N 1.794 5.131 0.967 -0.415 0.988 -0.227 CA1 CR5 2 CR5 C1 C1 C 0 1 N N R Y N N 0.845 5.200 2.105 -1.012 1.667 1.003 C1 CR5 3 CR5 N2 N2 N 0 1 N N N Y N N -0.328 4.317 2.207 -2.082 0.851 1.567 N2 CR5 4 CR5 N3 N3 N 1 1 N N N Y N N 1.316 4.795 3.428 0.022 1.681 2.100 N3 CR5 5 CR5 C2 C2 C 0 1 N N N Y N N 0.568 4.146 4.285 -0.415 0.978 3.074 C2 CR5 6 CR5 O2 O2 O 0 1 N N N Y N N 0.725 3.775 5.615 0.240 0.769 4.196 O2 CR5 7 CR5 CA2 CA2 C 0 1 N N N Y N N -0.583 3.770 3.469 -1.764 0.390 2.827 CA2 CR5 8 CR5 CA3 CA3 C 0 1 N N N Y N N 2.710 5.195 3.945 1.269 2.452 2.000 CA3 CR5 9 CR5 C3 C C 0 1 N N N Y N Y 2.929 6.281 4.705 1.033 3.856 2.532 C CR5 10 CR5 O3 O3 O 0 1 N N N Y N Y 3.690 6.376 5.586 2.052 4.480 2.428 O3 CR5 11 CR5 O4 O4 O 0 1 N N N N N N 0.280 6.555 2.131 -1.565 2.918 0.613 O4 CR5 12 CR5 O5 O5 O 0 1 N N N N N N -1.567 3.106 3.819 -2.356 -0.307 3.618 O5 CR5 13 CR5 OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.633 3.789 3.895 OXT CR5 14 CR5 H HN1 H 0 1 N N N Y Y N 3.227 3.920 -0.276 -2.019 1.574 -1.484 HN1 CR5 15 CR5 H2 HN2A H 0 0 N Y N Y Y N 1.895 3.224 0.344 -1.688 -0.142 -1.492 HN2A CR5 16 CR5 HA1 HA11 H 0 0 N N N Y N N 2.536 5.943 1.143 -0.015 0.026 0.067 HA11 CR5 17 CR5 HA2 HA12 H 0 0 N N N Y N N 1.224 5.485 0.076 0.367 1.617 -0.632 HA12 CR5 18 CR5 HN2 HN2 H 0 1 N N N Y N N -0.945 4.091 1.427 -2.954 0.648 1.090 HN2 CR5 19 CR5 HO2 HO2 H 0 1 N N N Y N N 0.182 3.304 6.236 -0.326 0.847 4.999 HO2 CR5 20 CR5 HA31 HA31 H 0 0 N N N Y N N 3.125 4.317 4.492 1.556 2.453 0.944 HA31 CR5 21 CR5 HA32 HA32 H 0 0 N N N Y N N 3.384 5.267 3.060 2.023 1.911 2.581 HA32 CR5 22 CR5 HO4 HO4 H 0 1 N N N N N N -0.327 6.599 2.859 -1.209 3.118 -0.267 HO4 CR5 23 CR5 HXT HXT H 0 1 N Y N Y N Y 0.154 0.767 0.537 1.306 4.282 4.411 HXT CR5 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 CR5 N1 CA1 SING N N 1 CR5 N1 H SING N N 2 CR5 N1 H2 SING N N 3 CR5 CA1 C1 SING N N 4 CR5 CA1 HA1 SING N N 5 CR5 CA1 HA2 SING N N 6 CR5 C1 N2 SING N N 7 CR5 C1 N3 SING N N 8 CR5 C1 O4 SING N N 9 CR5 N2 CA2 SING N N 10 CR5 N2 HN2 SING N N 11 CR5 N3 C2 DOUB N N 12 CR5 N3 CA3 SING N N 13 CR5 C2 O2 SING N N 14 CR5 C2 CA2 SING N N 15 CR5 O2 HO2 SING N N 16 CR5 CA2 O5 DOUB N N 17 CR5 CA3 C3 SING N N 18 CR5 CA3 HA31 SING N N 19 CR5 CA3 HA32 SING N N 20 CR5 C3 O3 DOUB N N 21 CR5 C3 OXT SING N N 22 CR5 O4 HO4 SING N N 23 CR5 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 CR5 SMILES ACDLabs 10.04 "O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN" CR5 SMILES_CANONICAL CACTVS 3.341 "NC[C@@]1(O)NC(=O)C(=[N+]1CC(O)=O)O" CR5 SMILES CACTVS 3.341 "NC[C]1(O)NC(=O)C(=[N+]1CC(O)=O)O" CR5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)[N+]1=C(C(=O)N[C@@]1(CN)O)O" CR5 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)[N+]1=C(C(=O)NC1(CN)O)O" CR5 InChI InChI 1.03 "InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1" CR5 InChIKey InChI 1.03 IMYOMVNQPPPJHU-ZCFIWIBFSA-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 CR5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium" CR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R)-2-(aminomethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium-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 CR5 "Create component" 2003-09-22 RCSB CR5 "Modify descriptor" 2011-06-04 RCSB CR5 "Modify backbone" 2023-11-03 PDBE #