data_01I # _chem_comp.id 01I _chem_comp.name ;naphtho[2,1-b:7,6-b']difuran-2,8-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 01I _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 3MA3 _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 01I CAA CAA C 0 1 Y N N -21.831 39.490 0.793 1.438 2.079 -0.001 CAA 01I 1 01I CAB CAB C 0 1 Y N N -22.027 39.435 -0.582 2.344 1.027 -0.000 CAB 01I 2 01I CAC CAC C 0 1 Y N N -21.352 38.532 -1.344 1.895 -0.315 0.000 CAC 01I 3 01I CAD CAD C 0 1 Y N N -20.441 37.628 -0.833 0.541 -0.588 0.000 CAD 01I 4 01I CAE CAE C 0 1 Y N N -20.232 37.664 0.523 -0.380 0.458 0.000 CAE 01I 5 01I CAF CAF C 0 1 Y N N -20.915 38.589 1.329 0.067 1.806 -0.001 CAF 01I 6 01I CAG CAG C 0 1 Y N N -19.334 36.805 1.137 -1.820 0.201 -0.000 CAG 01I 7 01I CAH CAH C 0 1 Y N N -19.109 36.861 2.480 -2.708 1.286 -0.001 CAH 01I 8 01I CAI CAI C 0 1 Y N N -19.790 37.735 3.290 -2.211 2.595 -0.002 CAI 01I 9 01I CAJ CAJ C 0 1 Y N N -20.684 38.620 2.698 -0.881 2.852 0.004 CAJ 01I 10 01I CAK CAK C 0 1 Y N N -22.863 40.163 -1.496 3.807 0.952 -0.000 CAK 01I 11 01I CAL CAL C 0 1 Y N N -22.601 39.631 -2.760 4.118 -0.369 0.000 CAL 01I 12 01I OAM OAM O 0 1 Y N N -21.746 38.700 -2.693 2.988 -1.107 0.001 OAM 01I 13 01I CAN CAN C 0 1 Y N N -18.488 35.774 0.619 -2.608 -0.968 0.000 CAN 01I 14 01I CAO CAO C 0 1 Y N N -17.821 35.264 1.743 -3.910 -0.567 -0.000 CAO 01I 15 01I OAP OAP O 0 1 Y N N -18.145 35.874 2.814 -3.958 0.783 -0.001 OAP 01I 16 01I CAQ CAQ C 0 1 N N N -16.828 34.181 1.915 -5.073 -1.459 0.000 CAQ 01I 17 01I CAR CAR C 0 1 N N N -23.104 39.896 -4.145 5.480 -0.914 -0.000 CAR 01I 18 01I OAS OAS O 0 1 N N N -22.500 39.363 -5.113 6.436 -0.163 -0.001 OAS 01I 19 01I OAT OAT O 0 1 N N N -16.239 34.105 3.024 -6.319 -0.942 -0.000 OAT 01I 20 01I OAU OAU O 0 1 N N N -16.672 33.386 0.952 -4.915 -2.664 0.001 OAU 01I 21 01I OAV OAV O 0 1 N N N -24.098 40.642 -4.299 5.673 -2.249 0.000 OAV 01I 22 01I HAA HAA H 0 1 N N N -22.362 40.196 1.414 1.789 3.100 0.003 HAA 01I 23 01I HAD HAD H 0 1 N N N -19.919 36.928 -1.469 0.196 -1.611 0.000 HAD 01I 24 01I HAI HAI H 0 1 N N N -19.636 37.735 4.359 -2.906 3.421 -0.002 HAI 01I 25 01I HAJ HAJ H 0 1 N N N -21.205 39.341 3.311 -0.539 3.877 0.008 HAJ 01I 26 01I HAK HAK H 0 1 N N N -23.553 40.958 -1.255 4.499 1.782 -0.001 HAK 01I 27 01I HAN HAN H 0 1 N N N -18.386 35.458 -0.409 -2.248 -1.986 -0.000 HAN 01I 28 01I HOAT HOAT H 0 0 N N N -15.657 33.354 3.023 -7.055 -1.569 -0.000 HOAT 01I 29 01I HOAV HOAV H 0 0 N N N -24.294 40.722 -5.225 6.588 -2.561 -0.000 HOAV 01I 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 01I CAB CAA DOUB Y N 1 01I CAA CAF SING Y N 2 01I CAA HAA SING N N 3 01I CAK CAB SING Y N 4 01I CAC CAB SING Y N 5 01I OAM CAC SING Y N 6 01I CAC CAD DOUB Y N 7 01I CAD CAE SING Y N 8 01I CAD HAD SING N N 9 01I CAE CAG DOUB Y N 10 01I CAE CAF SING Y N 11 01I CAF CAJ DOUB Y N 12 01I CAN CAG SING Y N 13 01I CAG CAH SING Y N 14 01I CAH OAP SING Y N 15 01I CAH CAI DOUB Y N 16 01I CAJ CAI SING Y N 17 01I CAI HAI SING N N 18 01I CAJ HAJ SING N N 19 01I CAL CAK DOUB Y N 20 01I CAK HAK SING N N 21 01I CAR CAL SING N N 22 01I CAL OAM SING Y N 23 01I CAN CAO DOUB Y N 24 01I CAN HAN SING N N 25 01I CAO CAQ SING N N 26 01I CAO OAP SING Y N 27 01I OAU CAQ DOUB N N 28 01I CAQ OAT SING N N 29 01I OAS CAR DOUB N N 30 01I OAV CAR SING N N 31 01I OAT HOAT SING N N 32 01I OAV HOAV 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 01I SMILES ACDLabs 12.01 "O=C(O)c1oc4c(c1)c3cc2oc(cc2cc3cc4)C(=O)O" 01I SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)cc2c1" 01I SMILES CACTVS 3.370 "OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)cc2c1" 01I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(o2)C(=O)O)c3c1cc4cc(oc4c3)C(=O)O" 01I SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc(o2)C(=O)O)c3c1cc4cc(oc4c3)C(=O)O" 01I InChI InChI 1.03 "InChI=1S/C16H8O6/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13/h1-6H,(H,17,18)(H,19,20)" 01I InChIKey InChI 1.03 IPFSIVVOJSEJOL-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 01I "SYSTEMATIC NAME" ACDLabs 12.01 ;naphtho[2,1-b:7,6-b']difuran-2,8-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 01I "Create component" 2010-03-26 RCSB 01I "Modify aromatic_flag" 2011-06-04 RCSB 01I "Modify descriptor" 2011-06-04 RCSB #