data_5PU # _chem_comp.id 5PU _chem_comp.name "4-[(2~{R})-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 JHU242 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 5PU _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 5ELY _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 5PU CAG C1 C 0 1 Y N N 23.141 46.949 41.486 -2.001 1.603 0.703 CAG 5PU 1 5PU CAI C2 C 0 1 Y N N 23.843 46.312 40.421 -3.138 0.854 0.922 CAI 5PU 2 5PU CAS C3 C 0 1 Y N N 24.399 45.065 40.678 -3.478 -0.170 0.036 CAS 5PU 3 5PU CAO C4 C 0 1 N N N 25.244 44.283 39.615 -4.694 -0.976 0.264 CAO 5PU 4 5PU OAE O1 O 0 1 N N N 25.336 44.817 38.543 -5.402 -0.749 1.225 OAE 5PU 5 5PU OAA O2 O 0 1 N N N 25.849 43.230 39.973 -5.019 -1.964 -0.592 OAA 5PU 6 5PU CAJ C5 C 0 1 Y N N 24.316 44.476 41.912 -2.662 -0.429 -1.067 CAJ 5PU 7 5PU CAH C6 C 0 1 Y N N 23.630 45.070 42.969 -1.528 0.328 -1.275 CAH 5PU 8 5PU CAR C7 C 0 1 Y N N 23.052 46.317 42.734 -1.197 1.341 -0.393 CAR 5PU 9 5PU CAM C8 C 0 1 N N N 22.300 46.960 43.944 0.041 2.168 -0.629 CAM 5PU 10 5PU CAT C9 C 0 1 N N R 20.767 47.124 43.695 1.201 1.593 0.187 CAT 5PU 11 5PU CAP C10 C 0 1 N N N 20.198 47.877 44.933 2.402 2.494 0.055 CAP 5PU 12 5PU OAF O3 O 0 1 N N N 19.818 47.202 45.892 3.216 2.684 1.105 OAF 5PU 13 5PU OAB O4 O 0 1 N N N 20.332 49.106 44.908 2.631 3.045 -0.995 OAB 5PU 14 5PU CAL C11 C 0 1 N N N 20.122 45.730 43.592 1.550 0.198 -0.335 CAL 5PU 15 5PU CAK C12 C 0 1 N N N 18.642 45.743 43.074 2.624 -0.426 0.558 CAK 5PU 16 5PU CAQ C13 C 0 1 N N N 18.095 44.307 43.238 2.968 -1.800 0.044 CAQ 5PU 17 5PU OAC O5 O 0 1 N N N 18.562 43.328 42.615 2.409 -2.237 -0.940 OAC 5PU 18 5PU NAN N1 N 0 1 N N N 17.091 44.183 44.081 3.897 -2.544 0.677 NAN 5PU 19 5PU OAD O6 O 0 1 N N N 16.695 42.937 44.500 4.220 -3.835 0.194 OAD 5PU 20 5PU H1 H1 H 0 1 N N N 22.680 47.914 41.332 -1.740 2.398 1.385 H1 5PU 21 5PU H2 H2 H 0 1 N N N 23.939 46.780 39.453 -3.765 1.059 1.778 H2 5PU 22 5PU H3 H3 H 0 1 N N N 26.394 42.919 39.260 -5.825 -2.464 -0.401 H3 5PU 23 5PU H4 H4 H 0 1 N N N 24.797 43.522 42.070 -2.919 -1.220 -1.757 H4 5PU 24 5PU H5 H5 H 0 1 N N N 23.549 44.585 43.931 -0.896 0.129 -2.128 H5 5PU 25 5PU H6 H6 H 0 1 N N N 22.445 46.320 44.827 0.296 2.145 -1.689 H6 5PU 26 5PU H7 H7 H 0 1 N N N 22.732 47.953 44.137 -0.145 3.197 -0.322 H7 5PU 27 5PU H8 H8 H 0 1 N N N 20.588 47.704 42.777 0.910 1.527 1.235 H8 5PU 28 5PU H9 H9 H 0 1 N N N 19.637 47.773 46.630 3.974 3.271 0.973 H9 5PU 29 5PU H10 H10 H 0 1 N N N 20.134 45.270 44.591 0.658 -0.428 -0.323 H10 5PU 30 5PU H11 H11 H 0 1 N N N 20.724 45.122 42.901 1.926 0.275 -1.355 H11 5PU 31 5PU H12 H12 H 0 1 N N N 18.615 46.039 42.015 3.516 0.200 0.546 H12 5PU 32 5PU H13 H13 H 0 1 N N N 18.040 46.447 43.667 2.248 -0.503 1.578 H13 5PU 33 5PU H14 H14 H 0 1 N N N 16.617 44.997 44.416 4.344 -2.194 1.464 H14 5PU 34 5PU H15 H15 H 0 1 N N N 17.180 42.273 44.023 4.896 -4.291 0.714 H15 5PU 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 5PU OAE CAO DOUB N N 1 5PU CAO OAA SING N N 2 5PU CAO CAS SING N N 3 5PU CAI CAS DOUB Y N 4 5PU CAI CAG SING Y N 5 5PU CAS CAJ SING Y N 6 5PU CAG CAR DOUB Y N 7 5PU CAJ CAH DOUB Y N 8 5PU OAC CAQ DOUB N N 9 5PU CAR CAH SING Y N 10 5PU CAR CAM SING N N 11 5PU CAK CAQ SING N N 12 5PU CAK CAL SING N N 13 5PU CAQ NAN SING N N 14 5PU CAL CAT SING N N 15 5PU CAT CAM SING N N 16 5PU CAT CAP SING N N 17 5PU NAN OAD SING N N 18 5PU OAB CAP DOUB N N 19 5PU CAP OAF SING N N 20 5PU CAG H1 SING N N 21 5PU CAI H2 SING N N 22 5PU OAA H3 SING N N 23 5PU CAJ H4 SING N N 24 5PU CAH H5 SING N N 25 5PU CAM H6 SING N N 26 5PU CAM H7 SING N N 27 5PU CAT H8 SING N N 28 5PU OAF H9 SING N N 29 5PU CAL H10 SING N N 30 5PU CAL H11 SING N N 31 5PU CAK H12 SING N N 32 5PU CAK H13 SING N N 33 5PU NAN H14 SING N N 34 5PU 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 5PU 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-/m1/s1" 5PU InChIKey InChI 1.03 VUDGMYIWOPKVSL-SNVBAGLBSA-N 5PU SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O" 5PU SMILES CACTVS 3.385 "ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O" 5PU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O" 5PU SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 5PU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "4-[(2~{R})-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 5PU "Create component" 2015-11-05 EBI 5PU "Initial release" 2016-04-27 RCSB 5PU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5PU _pdbx_chem_comp_synonyms.name JHU242 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##