data_C4R # _chem_comp.id C4R _chem_comp.name "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H14 N O2 Rh S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "(bicyclo [2.2.1] hepta-2-ene)-cystein rhodium" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-11-11 _chem_comp.pdbx_modified_date 2023-11-03 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 315.194 _chem_comp.one_letter_code C _chem_comp.three_letter_code C4R _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 2ZUR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 C4R OXT OXT O 0 1 N Y N Y N Y -18.065 -39.203 1.570 -18.065 -39.203 1.570 OXT C4R 1 C4R O O O 0 1 N N N Y N Y -20.447 -39.449 1.310 -20.447 -39.449 1.310 O C4R 2 C4R C C C 0 1 N N N Y N Y -19.453 -39.891 1.879 -19.453 -39.891 1.879 C C4R 3 C4R CA CA C 0 1 N N R Y N N -19.368 -41.116 2.768 -19.368 -41.116 2.768 CA C4R 4 C4R N N N 0 1 N N N Y Y N -18.267 -41.963 2.274 -18.267 -41.963 2.274 N C4R 5 C4R CB CB C 0 1 N N N N N N -19.117 -40.677 4.221 -19.117 -40.677 4.221 CB C4R 6 C4R SG SG S 0 1 N N N N N N -19.296 -38.919 4.475 -19.296 -38.919 4.475 SG C4R 7 C4R C15 C15 C 0 1 N N N N N N -21.043 -38.690 4.599 -21.043 -38.690 4.599 C15 C4R 8 C4R C13 C13 C 0 1 N N S N N N -21.608 -39.258 5.876 -21.608 -39.258 5.876 C13 C4R 9 C4R C12 C12 C 0 1 N N N N N N -21.091 -38.263 6.888 -21.091 -38.263 6.888 C12 C4R 10 C4R C11 C11 C 0 1 N N N N N N -21.034 -37.070 6.298 -21.034 -37.070 6.298 C11 C4R 11 C4R C16 C16 C 0 1 N N N N N N -23.065 -38.911 5.640 -23.065 -38.911 5.640 C16 C4R 12 C4R C17 C17 C 0 1 N N N N N N -22.995 -37.483 5.080 -22.995 -37.483 5.080 C17 C4R 13 C4R C10 C10 C 0 1 N N R N N N -21.503 -37.271 4.883 -21.503 -37.271 4.883 C10 C4R 14 C4R RH RH RH 1 0 N N N N N N -18.745 -38.467 6.606 -18.745 -38.467 6.606 RH C4R 15 C4R HXT HXT H 0 1 N Y N Y N Y -18.193 -38.497 0.948 -18.193 -38.497 0.948 HXT C4R 16 C4R HA HA H 0 1 N N N Y N N -20.318 -41.669 2.719 -20.318 -41.669 2.719 HA C4R 17 C4R H HN H 0 1 N N N Y Y N -18.191 -42.780 2.846 -18.191 -42.779 2.846 HN C4R 18 C4R H2 HNA H 0 1 N Y N Y Y N -18.453 -42.234 1.330 -18.453 -42.234 1.330 HNA C4R 19 C4R HB HB H 0 1 N N N N N N -19.836 -41.198 4.871 -19.836 -41.198 4.871 HB C4R 20 C4R HBA HBA H 0 1 N N N N N N -18.093 -40.967 4.500 -18.093 -40.967 4.500 HBA C4R 21 C4R H15 H15 H 0 1 N N N N N N -21.524 -39.112 3.704 -21.524 -39.112 3.704 H15 C4R 22 C4R H13 H13 H 0 1 N N N N N N -21.388 -40.317 6.078 -21.388 -40.317 6.078 H13 C4R 23 C4R H16 H16 H 0 1 N N N N N N -23.522 -39.598 4.913 -23.522 -39.598 4.913 H16 C4R 24 C4R H16A H16A H 0 0 N N N N N N -23.635 -38.939 6.580 -23.635 -38.939 6.580 H16A C4R 25 C4R H17 H17 H 0 1 N N N N N N -23.536 -37.405 4.125 -23.536 -37.405 4.125 H17 C4R 26 C4R H17A H17A H 0 0 N N N N N N -23.407 -36.756 5.795 -23.407 -36.756 5.795 H17A C4R 27 C4R H10 H10 H 0 1 N N N N N N -21.210 -36.505 4.151 -21.209 -36.505 4.151 H10 C4R 28 C4R HSG HSG H 0 1 N N N N N N -18.655 -38.141 3.654 -18.655 -38.141 3.654 HSG C4R 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 C4R OXT C SING N N 1 C4R OXT HXT SING N N 2 C4R O C DOUB N N 3 C4R C CA SING N N 4 C4R N CA SING N N 5 C4R CA CB SING N N 6 C4R CA HA SING N N 7 C4R N H SING N N 8 C4R N H2 SING N N 9 C4R CB SG SING N N 10 C4R CB HB SING N N 11 C4R CB HBA SING N N 12 C4R SG C15 SING N N 13 C4R SG RH SING N N 14 C4R C15 C10 SING N N 15 C4R C15 C13 SING N N 16 C4R C15 H15 SING N N 17 C4R C16 C13 SING N N 18 C4R C13 C12 SING N N 19 C4R C13 H13 SING N N 20 C4R C11 C12 DOUB N N 21 C4R RH C12 SING N N 22 C4R RH C11 SING N N 23 C4R C10 C11 SING N N 24 C4R C17 C16 SING N N 25 C4R C16 H16 SING N N 26 C4R C16 H16A SING N N 27 C4R C10 C17 SING N N 28 C4R C17 H17 SING N N 29 C4R C17 H17A SING N N 30 C4R C10 H10 SING N N 31 C4R SG HSG SING N N 32 # 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 C4R InChI InChI 1.06 "InChI=1S/C10H13NO2S.Rh/c11-8(10(12)13)5-14-9-6-1-2-7(9)4-3-6;/h6-9H,1-2,5,11H2,(H,12,13);/p+1/t6-,7+,8-,9+;/m0./s1" C4R InChIKey InChI 1.06 HXNBRNQPOJLSEY-NPPHLGRCSA-O C4R SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[SH]1C2[C@@H]3CC[C@H]2C4=C3[Rh+]14)C(O)=O" C4R SMILES CACTVS 3.385 "N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3[Rh+]14)C(O)=O" C4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H]2C3[C@@H]1C4=C2[Rh+]4S3C[C@@H](C(=O)O)N" C4R SMILES "OpenEye OEToolkits" 2.0.7 "C1CC2C3C1C4=C2[Rh+]4S3CC(C(=O)O)N" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C4R _pdbx_chem_comp_synonyms.name "(bicyclo [2.2.1] hepta-2-ene)-cystein rhodium" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C4R "Modify synonyms" 2021-03-01 PDBE C4R "Modify descriptor" 2023-09-23 RCSB C4R "Modify backbone" 2023-11-03 PDBE #