data_3A3 # _chem_comp.id 3A3 _chem_comp.name ;2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 343.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3A3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CGU _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 3A3 O24 O24 O 0 1 N N N -3.368 -1.954 21.920 -7.876 -1.703 0.001 O24 3A3 1 3A3 C11 C11 C 0 1 N N N -3.378 -3.191 21.622 -7.028 -0.662 0.001 C11 3A3 2 3A3 O14 O14 O 0 1 N N N -4.411 -3.900 21.415 -7.458 0.467 0.001 O14 3A3 3 3A3 C19 C19 C 0 1 N N N -2.006 -3.876 21.489 -5.541 -0.902 0.000 C19 3A3 4 3A3 O17 O17 O 0 1 N N N -1.030 -2.842 21.086 -4.856 0.353 0.000 O17 3A3 5 3A3 C15 C15 C 0 1 Y N N 0.024 -3.349 20.363 -3.526 0.074 0.000 C15 3A3 6 3A3 C10 C10 C 0 1 Y N N 1.281 -2.717 20.404 -2.603 1.109 0.000 C10 3A3 7 3A3 C22 C22 C 0 1 Y N N -0.165 -4.507 19.581 -3.095 -1.246 -0.001 C22 3A3 8 3A3 C8 C8 C 0 1 Y N N 0.869 -5.054 18.841 -1.746 -1.541 -0.001 C8 3A3 9 3A3 C4 C4 C 0 1 Y N N 2.108 -4.451 18.904 -0.807 -0.512 -0.001 C4 3A3 10 3A3 C3 C3 C 0 1 Y N N 2.318 -3.291 19.670 -1.242 0.823 0.000 C3 3A3 11 3A3 C1 C1 C 0 1 N N N 3.644 -2.934 19.474 -0.041 1.691 0.000 C1 3A3 12 3A3 N6 N6 N 0 1 N N N 4.235 -1.837 19.977 -0.026 2.993 0.001 N6 3A3 13 3A3 O23 O23 O 0 1 N N N 5.557 -1.571 19.683 1.209 3.686 0.001 O23 3A3 14 3A3 C2 C2 C 0 1 Y N N 4.243 -3.846 18.605 1.141 0.796 -0.006 C2 3A3 15 3A3 C9 C9 C 0 1 Y N N 5.515 -3.925 18.064 2.507 1.050 -0.001 C9 3A3 16 3A3 C5 C5 C 0 1 Y N N 3.280 -4.788 18.254 0.675 -0.529 -0.001 C5 3A3 17 3A3 C7 C7 C 0 1 Y N N 3.578 -5.839 17.375 1.590 -1.579 0.000 C7 3A3 18 3A3 C21 C21 C 0 1 Y N N 4.872 -5.933 16.848 2.945 -1.316 0.001 C21 3A3 19 3A3 C16 C16 C 0 1 Y N N 5.830 -4.962 17.192 3.406 -0.006 0.000 C16 3A3 20 3A3 O18 O18 O 0 1 N N N 7.102 -4.972 16.700 4.743 0.242 0.000 O18 3A3 21 3A3 C20 C20 C 0 1 N N N 7.367 -5.979 15.807 5.398 -1.028 0.001 C20 3A3 22 3A3 C12 C12 C 0 1 N N N 8.782 -6.044 15.176 6.891 -0.823 0.000 C12 3A3 23 3A3 O25 O25 O 0 1 N N N 9.630 -5.136 15.511 7.714 -1.883 0.001 O25 3A3 24 3A3 O13 O13 O 0 1 N N N 8.970 -7.013 14.374 7.347 0.296 0.000 O13 3A3 25 3A3 H24 H24 H 0 1 N N N -4.260 -1.632 21.966 -8.831 -1.549 0.001 H24 3A3 26 3A3 H191 1H19 H 0 0 N N N -2.047 -4.681 20.741 -5.264 -1.467 -0.890 H191 3A3 27 3A3 H192 2H19 H 0 0 N N N -1.710 -4.321 22.450 -5.263 -1.467 0.890 H192 3A3 28 3A3 H10 H10 H 0 1 N N N 1.437 -1.819 20.984 -2.940 2.135 0.001 H10 3A3 29 3A3 H22 H22 H 0 1 N N N -1.137 -4.977 19.559 -3.819 -2.047 -0.001 H22 3A3 30 3A3 H8 H8 H 0 1 N N N 0.710 -5.930 18.230 -1.419 -2.570 -0.001 H8 3A3 31 3A3 H23 H23 H 0 1 N N N 5.666 -1.510 18.741 0.999 4.630 0.002 H23 3A3 32 3A3 H9 H9 H 0 1 N N N 6.259 -3.185 18.318 2.868 2.068 -0.001 H9 3A3 33 3A3 H7 H7 H 0 1 N N N 2.823 -6.564 17.109 1.239 -2.601 0.001 H7 3A3 34 3A3 H21 H21 H 0 1 N N N 5.132 -6.744 16.183 3.651 -2.133 0.002 H21 3A3 35 3A3 H201 1H20 H 0 0 N N N 6.693 -5.784 14.960 5.108 -1.586 0.891 H201 3A3 36 3A3 H202 2H20 H 0 0 N N N 7.218 -6.926 16.346 5.108 -1.587 -0.889 H202 3A3 37 3A3 H25 H25 H 0 1 N N N 10.453 -5.289 15.062 8.672 -1.751 0.001 H25 3A3 38 # 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 3A3 O24 C11 SING N N 1 3A3 O24 H24 SING N N 2 3A3 C11 O14 DOUB N N 3 3A3 C11 C19 SING N N 4 3A3 C19 O17 SING N N 5 3A3 C19 H191 SING N N 6 3A3 C19 H192 SING N N 7 3A3 O17 C15 SING N N 8 3A3 C15 C10 DOUB Y N 9 3A3 C15 C22 SING Y N 10 3A3 C10 C3 SING Y N 11 3A3 C10 H10 SING N N 12 3A3 C22 C8 DOUB Y N 13 3A3 C22 H22 SING N N 14 3A3 C8 C4 SING Y N 15 3A3 C8 H8 SING N N 16 3A3 C4 C3 DOUB Y N 17 3A3 C4 C5 SING Y N 18 3A3 C3 C1 SING N N 19 3A3 C1 N6 DOUB N N 20 3A3 C1 C2 SING N N 21 3A3 N6 O23 SING N N 22 3A3 O23 H23 SING N N 23 3A3 C2 C9 DOUB Y N 24 3A3 C2 C5 SING Y N 25 3A3 C9 C16 SING Y N 26 3A3 C9 H9 SING N N 27 3A3 C5 C7 DOUB Y N 28 3A3 C7 C21 SING Y N 29 3A3 C7 H7 SING N N 30 3A3 C21 C16 DOUB Y N 31 3A3 C21 H21 SING N N 32 3A3 C16 O18 SING N N 33 3A3 O18 C20 SING N N 34 3A3 C20 C12 SING N N 35 3A3 C20 H201 SING N N 36 3A3 C20 H202 SING N N 37 3A3 C12 O25 SING N N 38 3A3 C12 O13 DOUB N N 39 3A3 O25 H25 SING N N 40 # 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 3A3 SMILES ACDLabs 10.04 "O=C(O)COc3ccc2c1ccc(OCC(=O)O)cc1/C(=N\O)c2c3" 3A3 SMILES_CANONICAL CACTVS 3.341 "O/N=C1/c2cc(OCC(O)=O)ccc2c3ccc(OCC(O)=O)cc13" 3A3 SMILES CACTVS 3.341 "ON=C1c2cc(OCC(O)=O)ccc2c3ccc(OCC(O)=O)cc13" 3A3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc-2c(cc1OCC(=O)O)C(=NO)c3c2ccc(c3)OCC(=O)O" 3A3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc-2c(cc1OCC(=O)O)C(=NO)c3c2ccc(c3)OCC(=O)O" 3A3 InChI InChI 1.03 "InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)" 3A3 InChIKey InChI 1.03 VOKATEXROYSXDW-UHFFFAOYSA-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 3A3 "SYSTEMATIC NAME" ACDLabs 10.04 ;2,2'-{[9-(hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)}diacetic acid ; 3A3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[7-(carboxymethyloxy)-9-hydroxyimino-fluoren-2-yl]oxyethanoic 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 3A3 "Create component" 2006-03-09 EBI 3A3 "Modify aromatic_flag" 2011-06-04 RCSB 3A3 "Modify descriptor" 2011-06-04 RCSB #