data_AFT # _chem_comp.id AFT _chem_comp.name "AFLATOXIN B1" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-28 _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 312.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFT _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 2XI4 _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 AFT C8A C8A C 0 1 N N N 83.986 51.040 81.507 -3.451 1.888 1.258 C8A AFT 1 AFT C9B C9B C 0 1 Y N N 83.275 54.531 80.819 -1.592 0.207 -0.547 C9B AFT 2 AFT O7 O7 O 0 1 N N N 83.326 51.610 82.687 -4.029 0.682 1.062 O7 AFT 3 AFT C6A C6A C 0 1 N N R 83.585 53.044 82.656 -3.964 0.356 -0.338 C6A AFT 4 AFT O6A O6A O 0 1 N N N 82.379 53.843 82.817 -3.514 -0.996 -0.495 O6A AFT 5 AFT C5A C5A C 0 1 Y N N 82.291 54.759 81.786 -2.161 -1.048 -0.368 C5A AFT 6 AFT C5B C5B C 0 1 Y N N 81.380 55.800 81.597 -1.341 -2.150 -0.105 C5B AFT 7 AFT C4B C4B C 0 1 Y N N 81.446 56.627 80.476 0.026 -1.998 -0.012 C4B AFT 8 AFT O4 O4 O 0 1 N N N 80.536 57.650 80.323 0.816 -3.073 0.230 O4 AFT 9 AFT CM CM C 0 1 N N N 79.883 58.130 81.520 0.164 -4.336 0.379 CM AFT 10 AFT C4A C4A C 0 1 Y N N 82.446 56.385 79.506 0.598 -0.725 -0.170 C4A AFT 11 AFT C10 C10 C 0 1 Y N N 83.373 55.340 79.705 -0.224 0.389 -0.475 C10 AFT 12 AFT O10 O10 O 0 1 N N N 84.381 55.038 78.824 0.307 1.608 -0.730 O10 AFT 13 AFT C11 C11 C 0 1 N N N 84.555 55.856 77.736 1.502 1.930 -0.172 C11 AFT 14 AFT O11 O11 O 0 1 N N N 85.484 55.582 76.973 1.764 3.062 0.189 O11 AFT 15 AFT C12 C12 C 0 1 N N N 83.699 56.952 77.496 2.463 0.817 -0.032 C12 AFT 16 AFT C3A C3A C 0 1 N N N 82.607 57.179 78.362 1.979 -0.498 -0.027 C3A AFT 17 AFT C3 C3 C 0 1 N N N 81.817 58.434 77.945 3.118 -1.451 0.138 C3 AFT 18 AFT C2A C2A C 0 1 N N N 82.522 58.930 76.689 4.387 -0.584 0.226 C2A AFT 19 AFT C9A C9A C 0 1 N N S 84.132 53.366 81.244 -2.724 1.185 -0.796 C9A AFT 20 AFT C1 C1 C 0 1 N N N 83.689 57.940 76.494 3.900 0.846 0.109 C1 AFT 21 AFT C9 C9 C 0 1 N N N 83.854 52.113 80.421 -2.679 2.271 0.264 C9 AFT 22 AFT O1 O1 O 0 1 N N N 84.509 58.015 75.571 4.596 1.840 0.129 O1 AFT 23 AFT H8A1 H8A1 H 0 0 N N N 84.462 50.074 81.422 -3.611 2.483 2.145 H8A1 AFT 24 AFT H91C H91C H 0 0 N N N 83.628 52.011 79.370 -2.116 3.191 0.212 H91C AFT 25 AFT H9A H9A H 0 1 N N N 85.200 53.615 81.157 -2.778 1.549 -1.822 H9A AFT 26 AFT H6A H6A H 0 1 N N N 84.274 53.283 83.479 -4.885 0.575 -0.880 H6A AFT 27 AFT H5B H5B H 0 1 N N N 80.609 55.968 82.334 -1.782 -3.127 0.027 H5B AFT 28 AFT HM1C HM1C H 0 0 N N N 80.627 58.252 82.321 -0.381 -4.574 -0.534 HM1C AFT 29 AFT HM2C HM2C H 0 0 N N N 79.405 59.099 81.313 0.909 -5.109 0.569 HM2C AFT 30 AFT HM3C HM3C H 0 0 N N N 79.120 57.404 81.837 -0.532 -4.289 1.217 HM3C AFT 31 AFT H31C H31C H 0 0 N N N 80.764 58.190 77.739 2.994 -2.030 1.053 H31C AFT 32 AFT H32C H32C H 0 0 N N N 81.797 59.195 78.739 3.177 -2.118 -0.723 H32C AFT 33 AFT H2A1 H2A1 H 0 0 N N N 81.845 58.924 75.822 4.884 -0.737 1.185 H2A1 AFT 34 AFT H2A2 H2A2 H 0 0 N N N 82.867 59.970 76.785 5.065 -0.821 -0.594 H2A2 AFT 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 AFT C8A O7 SING N N 1 AFT C8A C9 DOUB N N 2 AFT C9B C5A SING Y N 3 AFT C9B C10 DOUB Y N 4 AFT C9B C9A SING N N 5 AFT O7 C6A SING N N 6 AFT C6A O6A SING N N 7 AFT C6A C9A SING N N 8 AFT O6A C5A SING N N 9 AFT C5A C5B DOUB Y N 10 AFT C5B C4B SING Y N 11 AFT C4B O4 SING N N 12 AFT C4B C4A DOUB Y N 13 AFT O4 CM SING N N 14 AFT C4A C10 SING Y N 15 AFT C4A C3A SING N N 16 AFT C10 O10 SING N N 17 AFT O10 C11 SING N N 18 AFT C11 O11 DOUB N N 19 AFT C11 C12 SING N N 20 AFT C12 C3A DOUB N N 21 AFT C12 C1 SING N N 22 AFT C3A C3 SING N N 23 AFT C3 C2A SING N N 24 AFT C2A C1 SING N N 25 AFT C1 O1 DOUB N N 26 AFT C9A C9 SING N N 27 AFT C8A H8A1 SING N N 28 AFT C9 H91C SING N N 29 AFT C9A H9A SING N N 30 AFT C6A H6A SING N N 31 AFT C5B H5B SING N N 32 AFT CM HM1C SING N N 33 AFT CM HM2C SING N N 34 AFT CM HM3C SING N N 35 AFT C3 H31C SING N N 36 AFT C3 H32C SING N N 37 AFT C2A H2A1 SING N N 38 AFT C2A H2A2 SING N N 39 # 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 AFT SMILES ACDLabs 10.04 "O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)c3C=4CC5" AFT SMILES_CANONICAL CACTVS 3.352 "COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14" AFT SMILES CACTVS 3.352 "COc1cc2O[CH]3OC=C[CH]3c2c4OC(=O)C5=C(CCC5=O)c14" AFT SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5C=CO[C@@H]5O2" AFT SMILES "OpenEye OEToolkits" 1.6.1 "COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C=COC5O2" AFT InChI InChI 1.03 "InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1" AFT InChIKey InChI 1.03 OQIQSTLJSLGHID-WNWIJWBNSA-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 AFT "SYSTEMATIC NAME" ACDLabs 10.04 "(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AFT "Create component" 2010-06-28 EBI AFT "Modify aromatic_flag" 2011-06-04 RCSB AFT "Modify descriptor" 2011-06-04 RCSB #