data_14I # _chem_comp.id 14I _chem_comp.name ;naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14I _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 3MB7 _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 14I CAA CAA C 0 1 Y N N 22.866 9.397 11.257 1.227 -3.347 0.001 CAA 14I 1 14I CAB CAB C 0 1 Y N N 22.701 10.561 12.009 2.409 -2.680 0.001 CAB 14I 2 14I CAC CAC C 0 1 Y N N 22.596 10.436 13.387 2.464 -1.284 -0.000 CAC 14I 3 14I CAD CAD C 0 1 Y N N 22.648 9.144 14.083 1.274 -0.539 -0.001 CAD 14I 4 14I CAE CAE C 0 1 Y N N 22.802 7.979 13.341 0.000 -1.243 -0.001 CAE 14I 5 14I CAF CAF C 0 1 Y N N 22.918 8.130 11.855 0.000 -2.656 -0.000 CAF 14I 6 14I CAG CAG C 0 1 Y N N 22.871 6.685 13.847 -1.274 -0.539 -0.001 CAG 14I 7 14I CAH CAH C 0 1 Y N N 23.036 5.568 12.907 -2.464 -1.284 -0.000 CAH 14I 8 14I CAI CAI C 0 1 Y N N 23.146 5.730 11.536 -2.409 -2.680 0.000 CAI 14I 9 14I CAJ CAJ C 0 1 Y N N 23.081 7.012 11.024 -1.227 -3.347 0.000 CAJ 14I 10 14I CAK CAK C 0 1 Y N N 22.514 9.402 15.495 1.649 0.822 -0.001 CAK 14I 11 14I CAL CAL C 0 1 Y N N 22.389 10.800 15.571 3.009 0.856 -0.000 CAL 14I 12 14I OAM OAM O 0 1 Y N N 22.440 11.447 14.359 3.488 -0.407 0.000 OAM 14I 13 14I CAN CAN C 0 1 Y N N 22.801 6.132 15.177 -1.649 0.822 -0.001 CAN 14I 14 14I CAO CAO C 0 1 Y N N 22.925 4.752 14.970 -3.009 0.856 -0.000 CAO 14I 15 14I OAP OAP O 0 1 Y N N 23.084 4.383 13.657 -3.488 -0.407 0.000 OAP 14I 16 14I CAQ CAQ C 0 1 N N N 22.900 3.700 16.008 -3.828 2.073 0.000 CAQ 14I 17 14I CAR CAR C 0 1 N N N 22.228 11.601 16.808 3.827 2.073 0.000 CAR 14I 18 14I OAS OAS O 0 1 N N N 22.176 11.035 17.912 5.173 1.982 0.001 OAS 14I 19 14I OAT OAT O 0 1 N N N 23.013 2.532 15.574 -3.293 3.165 -0.000 OAT 14I 20 14I OAU OAU O 0 1 N N N 22.781 4.007 17.217 -5.173 1.982 0.001 OAU 14I 21 14I OAV OAV O 0 1 N N N 22.136 12.834 16.668 3.293 3.166 -0.000 OAV 14I 22 14I HAA HAA H 0 1 N N N 22.956 9.474 10.184 1.227 -4.427 -0.004 HAA 14I 23 14I HAB HAB H 0 1 N N N 22.656 11.529 11.533 3.330 -3.243 0.001 HAB 14I 24 14I HAI HAI H 0 1 N N N 23.279 4.878 10.885 -3.330 -3.244 0.001 HAI 14I 25 14I HAJ HAJ H 0 1 N N N 23.158 7.157 9.956 -1.227 -4.427 0.001 HAJ 14I 26 14I HAK HAK H 0 1 N N N 22.510 8.688 16.305 0.984 1.673 -0.001 HAK 14I 27 14I HAN HAN H 0 1 N N N 22.681 6.658 16.113 -0.984 1.673 -0.001 HAN 14I 28 14I HOAS HOAS H 0 0 N N N 22.059 11.684 18.596 5.670 2.811 0.001 HOAS 14I 29 14I HOAU HOAU H 0 0 N N N 22.790 3.218 17.747 -5.670 2.811 0.001 HOAU 14I 30 # 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 14I CAA CAF DOUB Y N 1 14I CAA CAB SING Y N 2 14I CAA HAA SING N N 3 14I CAB CAC DOUB Y N 4 14I CAB HAB SING N N 5 14I CAC CAD SING Y N 6 14I CAC OAM SING Y N 7 14I CAE CAD DOUB Y N 8 14I CAD CAK SING Y N 9 14I CAF CAE SING Y N 10 14I CAE CAG SING Y N 11 14I CAJ CAF SING Y N 12 14I CAH CAG DOUB Y N 13 14I CAG CAN SING Y N 14 14I CAI CAH SING Y N 15 14I CAH OAP SING Y N 16 14I CAJ CAI DOUB Y N 17 14I CAI HAI SING N N 18 14I CAJ HAJ SING N N 19 14I CAK CAL DOUB Y N 20 14I CAK HAK SING N N 21 14I OAM CAL SING Y N 22 14I CAL CAR SING N N 23 14I CAO CAN DOUB Y N 24 14I CAN HAN SING N N 25 14I OAP CAO SING Y N 26 14I CAO CAQ SING N N 27 14I OAT CAQ DOUB N N 28 14I CAQ OAU SING N N 29 14I OAV CAR DOUB N N 30 14I CAR OAS SING N N 31 14I OAS HOAS SING N N 32 14I OAU HOAU SING N N 33 # 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 14I SMILES ACDLabs 12.01 "O=C(O)c4oc1c(c3c(cc1)ccc2oc(cc23)C(=O)O)c4" 14I SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O" 14I SMILES CACTVS 3.370 "OC(=O)c1oc2ccc3ccc4oc(cc4c3c2c1)C(O)=O" 14I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O)O" 14I SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(o2)C(=O)O)c3c1ccc4c3cc(o4)C(=O)O" 14I InChI InChI 1.03 "InChI=1S/C16H8O6/c17-15(18)12-5-8-10(21-12)3-1-7-2-4-11-9(14(7)8)6-13(22-11)16(19)20/h1-6H,(H,17,18)(H,19,20)" 14I InChIKey InChI 1.03 KPCHRAXFURQEBV-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 14I "SYSTEMATIC NAME" ACDLabs 12.01 ;naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic 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 14I "Create component" 2010-03-26 RCSB 14I "Modify aromatic_flag" 2011-06-04 RCSB 14I "Modify descriptor" 2011-06-04 RCSB #