data_4CG # _chem_comp.id 4CG _chem_comp.name "(1R,2Z)-2-[(2R)-2-amino-3-(phosphonooxy)propylidene]cyclopentanecarboxylic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H16 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-27 _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 265.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4YH1 _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 4CG C10 C10 C 0 1 N N N Y N N 146.789 -3.876 25.047 -2.333 0.895 -0.457 C10 4CG 1 4CG C13 C13 C 0 1 N N N N N N 146.508 -5.911 23.833 -4.036 0.531 1.274 C13 4CG 2 4CG O O O 0 1 N N N Y N Y 147.745 -6.120 27.217 -3.210 -1.697 -0.758 O 4CG 3 4CG C C C 0 1 N N N Y N Y 147.826 -5.976 26.008 -2.775 -1.408 0.331 C 4CG 4 4CG C14 C14 C 0 1 N N R Y N N 146.660 -5.360 25.263 -2.674 0.038 0.744 C14 4CG 5 4CG C12 C12 C 0 1 N N N N N N 146.339 -4.754 22.833 -4.122 1.992 0.757 C12 4CG 6 4CG C11 C11 C 0 1 N N N N N N 146.685 -3.462 23.582 -3.471 1.883 -0.644 C11 4CG 7 4CG C09 C09 C 0 1 N N N Y N N 146.964 -2.949 26.014 -1.253 0.806 -1.193 C09 4CG 8 4CG CA CA C 0 1 N N R Y N N 147.053 -3.237 27.506 -0.167 -0.170 -0.822 CA 4CG 9 4CG N N N 0 1 N N N Y Y N 147.927 -2.196 28.116 0.029 -1.126 -1.921 N 4CG 10 4CG C03 C03 C 0 1 N N N N N N 145.603 -3.309 28.019 1.137 0.589 -0.570 C03 4CG 11 4CG O04 O04 O 0 1 N N N N N N 145.403 -2.955 29.396 2.136 -0.321 -0.106 O04 4CG 12 4CG P05 P05 P 0 1 N N N N N N 143.908 -2.729 30.039 3.636 0.136 0.260 P05 4CG 13 4CG O06 O06 O 0 1 N N N N N N 143.006 -2.048 29.029 4.235 0.836 -0.898 O06 4CG 14 4CG O07 O07 O 0 1 N N N N N N 143.451 -4.147 30.328 3.601 1.129 1.527 O07 4CG 15 4CG O08 O08 O 0 1 N N N N N N 144.193 -1.833 31.252 4.520 -1.161 0.620 O08 4CG 16 4CG H1 H1 H 0 1 N N N N N N 145.623 -6.563 23.787 -4.847 -0.074 0.868 H1 4CG 17 4CG H3 H2 H 0 1 N N N N N N 147.405 -6.491 23.570 -4.053 0.511 2.364 H2 4CG 18 4CG H4 H4 H 0 1 N N N Y N N 145.733 -5.564 25.819 -1.910 0.153 1.513 H4 4CG 19 4CG H5 H5 H 0 1 N N N N N N 145.301 -4.715 22.472 -5.161 2.313 0.678 H5 4CG 20 4CG H6 H6 H 0 1 N N N N N N 147.019 -4.890 21.979 -3.554 2.668 1.397 H6 4CG 21 4CG H7 H7 H 0 1 N N N N N N 147.642 -3.052 23.226 -3.082 2.851 -0.960 H7 4CG 22 4CG H8 H8 H 0 1 N N N N N N 145.892 -2.712 23.447 -4.191 1.505 -1.370 H8 4CG 23 4CG H9 H9 H 0 1 N N N Y N N 147.048 -1.918 25.703 -1.142 1.431 -2.067 H9 4CG 24 4CG HA H10 H 0 1 N N N Y N N 147.520 -4.223 27.646 -0.455 -0.709 0.081 H10 4CG 25 4CG H H11 H 0 1 N N N Y Y N 148.005 -2.360 29.099 0.383 -0.663 -2.744 H11 4CG 26 4CG H2 H12 H 0 1 N Y N Y Y N 148.835 -2.237 27.699 0.637 -1.880 -1.640 H12 4CG 27 4CG H14 H14 H 0 1 N N N N N N 144.995 -2.628 27.405 1.472 1.055 -1.497 H14 4CG 28 4CG H15 H15 H 0 1 N N N N N N 145.249 -4.341 27.882 0.969 1.359 0.183 H15 4CG 29 4CG H16 H16 H 0 1 N N N N N N 142.676 -4.341 29.814 3.219 0.736 2.324 H16 4CG 30 4CG H17 H17 H 0 1 N N N N N N 143.744 -1.002 31.145 5.437 -0.960 0.851 H17 4CG 31 4CG OXT O1 O 0 1 N Y N Y N Y ? ? ? -2.382 -2.376 1.175 O1 4CG 32 4CG HXT H3 H 0 1 N Y N Y N Y ? ? ? -2.466 -3.289 0.866 H3 4CG 33 # 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 4CG C12 C11 SING N N 1 4CG C12 C13 SING N N 2 4CG C11 C10 SING N N 3 4CG C13 C14 SING N N 4 4CG C10 C14 SING N N 5 4CG C10 C09 DOUB N Z 6 4CG C14 C SING N N 7 4CG C O DOUB N N 8 4CG C09 CA SING N N 9 4CG CA C03 SING N N 10 4CG CA N SING N N 11 4CG C03 O04 SING N N 12 4CG O06 P05 DOUB N N 13 4CG O04 P05 SING N N 14 4CG P05 O07 SING N N 15 4CG P05 O08 SING N N 16 4CG C13 H1 SING N N 17 4CG C13 H3 SING N N 18 4CG C14 H4 SING N N 19 4CG C12 H5 SING N N 20 4CG C12 H6 SING N N 21 4CG C11 H7 SING N N 22 4CG C11 H8 SING N N 23 4CG C09 H9 SING N N 24 4CG CA HA SING N N 25 4CG N H SING N N 26 4CG N H2 SING N N 27 4CG C03 H14 SING N N 28 4CG C03 H15 SING N N 29 4CG O07 H16 SING N N 30 4CG O08 H17 SING N N 31 4CG C OXT SING N N 32 4CG OXT HXT SING N N 33 # 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 4CG SMILES ACDLabs 12.01 "C1(/C(CCC1)C(=O)O)=C/C(COP(O)(O)=O)N" 4CG InChI InChI 1.03 "InChI=1S/C9H16NO6P/c10-7(5-16-17(13,14)15)4-6-2-1-3-8(6)9(11)12/h4,7-8H,1-3,5,10H2,(H,11,12)(H2,13,14,15)/b6-4-/t7-,8-/m1/s1" 4CG InChIKey InChI 1.03 ZRZOQCOIQJFVOY-QYPICMNDSA-N 4CG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO[P](O)(O)=O)\C=C/1CCC[C@H]/1C(O)=O" 4CG SMILES CACTVS 3.385 "N[CH](CO[P](O)(O)=O)C=C1CCC[CH]1C(O)=O" 4CG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C[C@H](/C(=C\[C@H](COP(=O)(O)O)N)/C1)C(=O)O" 4CG SMILES "OpenEye OEToolkits" 1.9.2 "C1CC(C(=CC(COP(=O)(O)O)N)C1)C(=O)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 4CG "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2Z)-2-[(2R)-2-amino-3-(phosphonooxy)propylidene]cyclopentanecarboxylic acid" 4CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2Z)-2-[(2R)-2-azanyl-3-phosphonooxy-propylidene]cyclopentane-1-carboxylic 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 4CG "Create component" 2015-02-27 RCSB 4CG "Initial release" 2015-09-16 RCSB 4CG "Modify backbone" 2023-11-03 PDBE #