data_ANF # _chem_comp.id ANF _chem_comp.name ANTHRONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-04 _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 194.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANF _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 2BJM _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 ANF C1 C1 C 0 1 Y N N 37.999 76.616 31.738 1.176 0.013 -2.445 C1 ANF 1 ANF C2 C2 C 0 1 Y N N 38.395 77.947 31.696 0.461 0.007 -3.600 C2 ANF 2 ANF C3 C3 C 0 1 Y N N 39.624 78.303 32.240 -0.933 -0.002 -3.598 C3 ANF 3 ANF C4 C4 C 0 1 Y N N 40.469 77.373 32.828 -1.645 -0.008 -2.442 C4 ANF 4 ANF C5 C5 C 0 1 Y N N 41.366 72.826 34.085 -1.645 -0.007 2.442 C5 ANF 5 ANF C6 C6 C 0 1 Y N N 40.990 71.486 34.135 -0.933 -0.002 3.598 C6 ANF 6 ANF C7 C7 C 0 1 Y N N 39.768 71.088 33.597 0.461 0.008 3.600 C7 ANF 7 ANF C8 C8 C 0 1 Y N N 38.925 72.033 33.013 1.176 0.013 2.445 C8 ANF 8 ANF C9 C9 C 0 1 Y N N 38.464 74.331 32.378 1.206 0.013 0.000 C9 ANF 9 ANF O9 O9 O 0 1 N N N 37.390 74.002 31.901 2.563 0.023 0.000 O9 ANF 10 ANF C10 C10 C 0 1 Y N N 40.904 75.102 33.452 -1.664 -0.007 0.000 C10 ANF 11 ANF C11 C11 C 0 1 Y N N 40.522 73.767 33.500 -0.964 -0.002 1.205 C11 ANF 12 ANF C12 C12 C 0 1 Y N N 39.297 73.376 32.962 0.501 0.008 1.208 C12 ANF 13 ANF C13 C13 C 0 1 Y N N 38.840 75.668 32.325 0.501 0.013 -1.208 C13 ANF 14 ANF C14 C14 C 0 1 Y N N 40.069 76.046 32.868 -0.964 -0.002 -1.205 C14 ANF 15 ANF H1 H1 H 0 1 N N N 37.029 76.311 31.311 2.256 0.021 -2.475 H1 ANF 16 ANF H2 H2 H 0 1 N N N 37.744 78.710 31.238 0.986 0.010 -4.544 H2 ANF 17 ANF H3 H3 H 0 1 N N N 39.938 79.360 32.203 -1.460 -0.007 -4.541 H3 ANF 18 ANF H4 H4 H 0 1 N N N 41.438 77.683 33.254 -2.724 -0.016 -2.469 H4 ANF 19 ANF H5 H5 H 0 1 N N N 42.334 73.143 34.509 -2.724 -0.015 2.469 H5 ANF 20 ANF H6 H6 H 0 1 N N N 41.658 70.741 34.599 -1.460 -0.006 4.541 H6 ANF 21 ANF H7 H7 H 0 1 N N N 39.468 70.027 33.633 0.986 0.011 4.544 H7 ANF 22 ANF H8 H8 H 0 1 N N N 37.958 71.716 32.589 2.256 0.020 2.475 H8 ANF 23 ANF H9 H9 H 0 1 N N N 37.133 73.088 31.937 2.849 -0.900 0.000 H9 ANF 24 ANF H10 H10 H 0 1 N N N 41.873 75.413 33.879 -2.744 -0.016 0.000 H10 ANF 25 # 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 ANF C1 C2 DOUB Y N 1 ANF C1 C13 SING Y N 2 ANF C1 H1 SING N N 3 ANF C2 C3 SING Y N 4 ANF C2 H2 SING N N 5 ANF C3 C4 DOUB Y N 6 ANF C3 H3 SING N N 7 ANF C4 C14 SING Y N 8 ANF C4 H4 SING N N 9 ANF C5 C6 DOUB Y N 10 ANF C5 C11 SING Y N 11 ANF C5 H5 SING N N 12 ANF C6 C7 SING Y N 13 ANF C6 H6 SING N N 14 ANF C7 C8 DOUB Y N 15 ANF C7 H7 SING N N 16 ANF C8 C12 SING Y N 17 ANF C8 H8 SING N N 18 ANF C9 O9 SING N N 19 ANF C9 C12 DOUB Y N 20 ANF C9 C13 SING Y N 21 ANF O9 H9 SING N N 22 ANF C10 C11 DOUB Y N 23 ANF C10 C14 SING Y N 24 ANF C10 H10 SING N N 25 ANF C11 C12 SING Y N 26 ANF C13 C14 DOUB Y N 27 # 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 ANF SMILES ACDLabs 10.04 "Oc2c3c(cc1c2cccc1)cccc3" ANF SMILES_CANONICAL CACTVS 3.341 Oc1c2ccccc2cc3ccccc13 ANF SMILES CACTVS 3.341 Oc1c2ccccc2cc3ccccc13 ANF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc3ccccc3c2O" ANF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc3ccccc3c2O" ANF InChI InChI 1.03 "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" ANF InChIKey InChI 1.03 AUKRYONWZHRJRE-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 ANF "SYSTEMATIC NAME" ACDLabs 10.04 anthracen-9-ol ANF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 anthracen-9-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANF "Create component" 2005-02-04 EBI ANF "Modify descriptor" 2011-06-04 RCSB #