data_OV7 # _chem_comp.id OV7 _chem_comp.name "(2R)-amino[(carboxymethyl)sulfanyl]acetic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-08 _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 165.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OV7 _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 6PO6 _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 OV7 N N N 0 1 N N N Y Y N 3.338 5.787 2.149 1.141 1.758 0.111 N OV7 1 OV7 CA CA C 0 1 N N R Y N N 2.606 5.137 1.203 1.373 0.474 -0.564 CA OV7 2 OV7 C CB1 C 0 1 N N N Y N Y 1.307 5.619 0.977 2.499 -0.258 0.120 CB1 OV7 3 OV7 SB2 SB2 S 0 1 N N N N N N 3.623 5.182 -0.375 -0.135 -0.531 -0.487 SB2 OV7 4 OV7 OXT OG1 O 0 1 N N N Y N Y 1.036 6.767 1.338 3.757 0.197 0.015 OG1 OV7 5 OV7 O OG2 O 0 1 N N N Y N Y 0.487 4.860 0.455 2.269 -1.254 0.764 OG2 OV7 6 OV7 CG3 CG3 C 0 1 N N N N N N 3.403 3.574 -0.836 -1.404 0.674 -0.007 CG3 OV7 7 OV7 CD CD C 0 1 N N N N N N 1.935 3.214 -1.358 -2.738 -0.018 0.100 CD OV7 8 OV7 OE1 OE1 O 0 1 N N N N N N 1.480 2.280 -0.774 -3.831 0.682 0.445 OE1 OV7 9 OV7 OE2 OE2 O 0 1 N N N N N N 1.497 3.708 -2.471 -2.825 -1.202 -0.124 OE2 OV7 10 OV7 H H1 H 0 1 N N N Y Y N 2.837 5.791 3.014 0.895 1.617 1.080 H1 OV7 11 OV7 H2 H2 H 0 1 N Y N Y Y N 4.213 5.319 2.273 1.946 2.361 0.027 H2 OV7 12 OV7 HA H4 H 0 1 N N N Y N N 2.550 4.067 1.453 1.637 0.654 -1.606 H4 OV7 13 OV7 HXT H5 H 0 1 N N N Y N Y 0.123 6.952 1.150 4.446 -0.305 0.471 H5 OV7 14 OV7 H6 H6 H 0 1 N N N N N N 3.621 2.937 0.034 -1.143 1.112 0.956 H6 OV7 15 OV7 H7 H7 H 0 1 N N N N N N 4.116 3.350 -1.643 -1.462 1.460 -0.760 H7 OV7 16 OV7 H8 H8 H 0 1 N N N N N N 0.732 1.941 -1.252 -4.664 0.195 0.502 H8 OV7 17 # 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 OV7 OE2 CD DOUB N N 1 OV7 CD CG3 SING N N 2 OV7 CD OE1 SING N N 3 OV7 CG3 SB2 SING N N 4 OV7 SB2 CA SING N N 5 OV7 O C DOUB N N 6 OV7 C CA SING N N 7 OV7 C OXT SING N N 8 OV7 CA N SING N N 9 OV7 N H SING N N 10 OV7 N H2 SING N N 11 OV7 CA HA SING N N 12 OV7 OXT HXT SING N N 13 OV7 CG3 H6 SING N N 14 OV7 CG3 H7 SING N N 15 OV7 OE1 H8 SING N N 16 # 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 OV7 SMILES ACDLabs 12.01 "NC(C(O)=O)SCC(O)=O" OV7 InChI InChI 1.03 "InChI=1S/C4H7NO4S/c5-3(4(8)9)10-1-2(6)7/h3H,1,5H2,(H,6,7)(H,8,9)/t3-/m1/s1" OV7 InChIKey InChI 1.03 FDUUQONQQWJTKJ-GSVOUGTGSA-N OV7 SMILES_CANONICAL CACTVS 3.385 "N[C@H](SCC(O)=O)C(O)=O" OV7 SMILES CACTVS 3.385 "N[CH](SCC(O)=O)C(O)=O" OV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C(=O)O)S[C@H](C(=O)O)N" OV7 SMILES "OpenEye OEToolkits" 2.0.7 "C(C(=O)O)SC(C(=O)O)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 OV7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-amino[(carboxymethyl)sulfanyl]acetic acid" OV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-2-(2-hydroxy-2-oxoethylsulfanyl)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 OV7 "Create component" 2019-07-08 RCSB OV7 "Initial release" 2019-08-07 RCSB OV7 "Modify backbone" 2023-11-03 PDBE #