data_5Q1 # _chem_comp.id 5Q1 _chem_comp.name "4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-07 _chem_comp.pdbx_modified_date 2016-04-22 _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 281.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q1 _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 5D29 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5Q1 CAG C1 C 0 1 Y N N 22.921 46.372 41.192 1.517 -0.297 1.307 CAG 5Q1 1 5Q1 CAI C2 C 0 1 Y N N 23.690 45.838 40.138 2.647 0.470 1.113 CAI 5Q1 2 5Q1 CAS C3 C 0 1 Y N N 24.433 44.689 40.399 3.478 0.220 0.020 CAS 5Q1 3 5Q1 CAO C4 C 0 1 N N N 25.323 44.038 39.292 4.690 1.037 -0.193 CAO 5Q1 4 5Q1 OAE O1 O 0 1 N N N 25.345 44.575 38.167 4.965 1.929 0.584 OAE 5Q1 5 5Q1 OAA O2 O 0 1 N N N 25.983 43.019 39.641 5.490 0.793 -1.250 OAA 5Q1 6 5Q1 CAJ C5 C 0 1 Y N N 24.391 44.044 41.622 3.159 -0.807 -0.871 CAJ 5Q1 7 5Q1 CAH C6 C 0 1 Y N N 23.585 44.548 42.669 2.026 -1.566 -0.666 CAH 5Q1 8 5Q1 CAR C7 C 0 1 Y N N 22.886 45.721 42.422 1.206 -1.313 0.420 CAR 5Q1 9 5Q1 CAM C8 C 0 1 N N N 22.058 46.304 43.572 -0.027 -2.151 0.641 CAM 5Q1 10 5Q1 CAT C9 C 0 1 N N S 20.641 45.657 43.671 -1.182 -1.587 -0.189 CAT 5Q1 11 5Q1 CAP C10 C 0 1 N N N 20.035 46.211 44.998 -2.370 -2.508 -0.087 CAP 5Q1 12 5Q1 OAF O3 O 0 1 N N N 20.029 45.409 45.987 -3.164 -2.701 -1.152 OAF 5Q1 13 5Q1 OAB O4 O 0 1 N N N 19.639 47.415 44.954 -2.609 -3.073 0.954 OAB 5Q1 14 5Q1 CAL C11 C 0 1 N N N 19.830 46.119 42.459 -1.562 -0.203 0.340 CAL 5Q1 15 5Q1 CAK C12 C 0 1 N N N 18.332 45.703 42.457 -2.631 0.413 -0.565 CAK 5Q1 16 5Q1 CAQ C13 C 0 1 N N N 18.045 44.203 42.736 -3.006 1.776 -0.044 CAQ 5Q1 17 5Q1 OAC O5 O 0 1 N N N 18.544 43.195 42.129 -2.471 2.213 0.953 OAC 5Q1 18 5Q1 NAN N1 N 0 1 N N N 17.124 44.047 43.678 -3.935 2.511 -0.686 NAN 5Q1 19 5Q1 OAD O6 O 0 1 N N N 16.787 42.754 44.078 -4.288 3.792 -0.196 OAD 5Q1 20 5Q1 H1 H1 H 0 1 N N N 22.361 47.284 41.046 0.875 -0.108 2.155 H1 5Q1 21 5Q1 H2 H2 H 0 1 N N N 23.703 46.303 39.163 2.888 1.263 1.806 H2 5Q1 22 5Q1 H3 H3 H 0 1 N N N 26.508 42.715 38.910 6.271 1.354 -1.347 H3 5Q1 23 5Q1 H4 H4 H 0 1 N N N 24.977 43.150 41.778 3.797 -1.005 -1.719 H4 5Q1 24 5Q1 H5 H5 H 0 1 N N N 23.516 44.041 43.620 1.777 -2.361 -1.354 H5 5Q1 25 5Q1 H6 H6 H 0 1 N N N 22.593 46.129 44.517 0.173 -3.178 0.336 H6 5Q1 26 5Q1 H7 H7 H 0 1 N N N 21.942 47.386 43.411 -0.295 -2.131 1.697 H7 5Q1 27 5Q1 H8 H8 H 0 1 N N N 20.715 44.560 43.705 -0.874 -1.505 -1.232 H8 5Q1 28 5Q1 H9 H9 H 0 1 N N N 19.667 45.847 46.748 -3.914 -3.300 -1.038 H9 5Q1 29 5Q1 H10 H10 H 0 1 N N N 20.299 45.699 41.557 -1.954 -0.296 1.353 H10 5Q1 30 5Q1 H11 H11 H 0 1 N N N 19.877 47.217 42.419 -0.680 0.438 0.349 H11 5Q1 31 5Q1 H12 H12 H 0 1 N N N 17.817 46.294 43.229 -2.239 0.507 -1.578 H12 5Q1 32 5Q1 H13 H13 H 0 1 N N N 17.915 45.948 41.469 -3.513 -0.228 -0.574 H13 5Q1 33 5Q1 H14 H14 H 0 1 N N N 16.680 44.841 44.093 -4.363 2.162 -1.484 H14 5Q1 34 5Q1 H15 H15 H 0 1 N N N 17.271 42.124 43.557 -4.962 4.243 -0.723 H15 5Q1 35 # 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 5Q1 OAE CAO DOUB N N 1 5Q1 CAO OAA SING N N 2 5Q1 CAO CAS SING N N 3 5Q1 CAI CAS DOUB Y N 4 5Q1 CAI CAG SING Y N 5 5Q1 CAS CAJ SING Y N 6 5Q1 CAG CAR DOUB Y N 7 5Q1 CAJ CAH DOUB Y N 8 5Q1 OAC CAQ DOUB N N 9 5Q1 CAR CAH SING Y N 10 5Q1 CAR CAM SING N N 11 5Q1 CAK CAL SING N N 12 5Q1 CAK CAQ SING N N 13 5Q1 CAL CAT SING N N 14 5Q1 CAQ NAN SING N N 15 5Q1 CAM CAT SING N N 16 5Q1 CAT CAP SING N N 17 5Q1 NAN OAD SING N N 18 5Q1 OAB CAP DOUB N N 19 5Q1 CAP OAF SING N N 20 5Q1 CAG H1 SING N N 21 5Q1 CAI H2 SING N N 22 5Q1 OAA H3 SING N N 23 5Q1 CAJ H4 SING N N 24 5Q1 CAH H5 SING N N 25 5Q1 CAM H6 SING N N 26 5Q1 CAM H7 SING N N 27 5Q1 CAT H8 SING N N 28 5Q1 OAF H9 SING N N 29 5Q1 CAL H10 SING N N 30 5Q1 CAL H11 SING N N 31 5Q1 CAK H12 SING N N 32 5Q1 CAK H13 SING N N 33 5Q1 NAN H14 SING N N 34 5Q1 OAD H15 SING N N 35 # 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 5Q1 InChI InChI 1.03 "InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1" 5Q1 InChIKey InChI 1.03 VUDGMYIWOPKVSL-JTQLQIEISA-N 5Q1 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CC[C@@H](Cc1ccc(cc1)C(O)=O)C(O)=O" 5Q1 SMILES CACTVS 3.385 "ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O" 5Q1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C[C@H](CCC(=O)NO)C(=O)O)C(=O)O" 5Q1 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CC(CCC(=O)NO)C(=O)O)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 5Q1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic 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 5Q1 "Create component" 2015-11-07 EBI 5Q1 "Initial release" 2016-04-27 RCSB #