data_F7Q # _chem_comp.id F7Q _chem_comp.name "(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O5" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-07 _chem_comp.pdbx_modified_date 2019-02-22 _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 213.187 _chem_comp.one_letter_code Y _chem_comp.three_letter_code F7Q _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 6GPV _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.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 F7Q C C1 C 0 1 N N N -5.647 -8.635 -22.751 -3.114 -0.426 -0.200 C F7Q 1 F7Q O O1 O 0 1 N N N -5.464 -7.566 -22.105 -3.464 -1.557 0.041 O F7Q 2 F7Q CA C2 C 0 1 N N S -6.485 -9.730 -22.094 -1.817 0.096 0.361 CA F7Q 3 F7Q N N1 N 0 1 N N N -5.762 -10.170 -20.902 -1.412 -0.727 1.508 N F7Q 4 F7Q CB C3 C 0 1 N N N -7.824 -9.133 -21.767 -0.733 0.035 -0.718 CB F7Q 5 F7Q CAG C4 C 0 1 N N N -8.732 -10.245 -21.232 0.550 0.679 -0.190 CAG F7Q 6 F7Q OAA O2 O 0 1 N N N -9.974 -9.629 -20.866 0.275 2.041 0.145 OAA F7Q 7 F7Q OAB O3 O 0 1 N N N -11.144 -10.483 -20.664 1.437 2.774 0.668 OAB F7Q 8 F7Q CAJ C5 C 0 1 N N N -8.317 -10.825 -20.031 1.585 0.648 -1.270 CAJ F7Q 9 F7Q CAM C6 C 0 1 N N N -8.345 -12.197 -19.823 2.601 -0.204 -1.273 CAM F7Q 10 F7Q CAO C7 C 0 1 N N N -8.688 -13.059 -20.858 2.743 -1.166 -0.163 CAO F7Q 11 F7Q OAE O4 O 0 1 N N N -8.699 -14.283 -20.674 3.462 -2.142 -0.265 OAE F7Q 12 F7Q CAL C8 C 0 1 N N N -9.015 -12.524 -22.102 1.985 -0.903 1.074 CAL F7Q 13 F7Q CAK C9 C 0 1 N N N -9.021 -11.146 -22.279 0.978 -0.044 1.048 CAK F7Q 14 F7Q H2 H2 H 0 1 N N N -6.611 -10.567 -22.797 -1.950 1.129 0.683 H2 F7Q 15 F7Q H3 H3 H 0 1 N N N -6.282 -10.890 -20.443 -2.080 -0.652 2.260 H3 F7Q 16 F7Q H4 H4 H 0 1 N N N -4.866 -10.524 -21.168 -1.282 -1.689 1.234 H4 F7Q 17 F7Q H6 H6 H 0 1 N N N -7.705 -8.351 -21.003 -0.537 -1.005 -0.977 H6 F7Q 18 F7Q H7 H7 H 0 1 N N N -8.267 -8.696 -22.674 -1.072 0.573 -1.604 H7 F7Q 19 F7Q H8 H8 H 0 1 N N N -11.891 -9.946 -20.427 1.251 3.695 0.895 H8 F7Q 20 F7Q H9 H9 H 0 1 N N N -7.962 -10.184 -19.237 1.501 1.352 -2.084 H9 F7Q 21 F7Q H10 H10 H 0 1 N N N -8.099 -12.597 -18.851 3.317 -0.195 -2.081 H10 F7Q 22 F7Q H11 H11 H 0 1 N N N -9.263 -13.178 -22.925 2.248 -1.408 1.992 H11 F7Q 23 F7Q H12 H12 H 0 1 N N N -9.256 -10.749 -23.256 0.438 0.145 1.964 H12 F7Q 24 F7Q OXT OXT O 0 1 N Y N -5.464 -8.540 -24.054 -3.878 0.363 -0.972 OXT F7Q 25 F7Q HXT H1 H 0 1 N N N -5.218 -7.649 -24.276 -4.699 -0.018 -1.312 H1 F7Q 26 # # 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 F7Q C O DOUB N N 1 F7Q C CA SING N N 2 F7Q CAK CAL DOUB N N 3 F7Q CAK CAG SING N N 4 F7Q CAL CAO SING N N 5 F7Q CA CB SING N N 6 F7Q CA N SING N N 7 F7Q CB CAG SING N N 8 F7Q CAG OAA SING N N 9 F7Q CAG CAJ SING N N 10 F7Q OAA OAB SING N N 11 F7Q CAO OAE DOUB N N 12 F7Q CAO CAM SING N N 13 F7Q CAJ CAM DOUB N N 14 F7Q CA H2 SING N N 15 F7Q N H3 SING N N 16 F7Q N H4 SING N N 17 F7Q CB H6 SING N N 18 F7Q CB H7 SING N N 19 F7Q OAB H8 SING N N 20 F7Q CAJ H9 SING N N 21 F7Q CAM H10 SING N N 22 F7Q CAL H11 SING N N 23 F7Q CAK H12 SING N N 24 F7Q C OXT SING N N 25 F7Q OXT HXT SING N N 26 # # 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 F7Q InChI InChI 1.03 "InChI=1S/C9H11NO5/c10-7(8(12)13)5-9(15-14)3-1-6(11)2-4-9/h1-4,7,14H,5,10H2,(H,12,13)/t7-/m0/s1" F7Q InChIKey InChI 1.03 ASMCASJKXVEEBU-ZETCQYMHSA-N F7Q SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC1(OO)C=CC(=O)C=C1)C(O)=O" F7Q SMILES CACTVS 3.385 "N[CH](CC1(OO)C=CC(=O)C=C1)C(O)=O" F7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(C=CC1=O)(C[C@@H](C(=O)O)N)OO" F7Q SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(C=CC1=O)(CC(C(=O)O)N)OO" # _pdbx_chem_comp_identifier.comp_id F7Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic 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 F7Q "Create component" 2018-06-07 RCSB F7Q "Initial release" 2019-02-27 RCSB ##