data_AFF # _chem_comp.id AFF _chem_comp.name 2-ACETYLAMINOFLUORENE-3-YL _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-27 _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 223.270 _chem_comp.one_letter_code N _chem_comp.three_letter_code AFF _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 2GE2 _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 AFF C1 C1 C 0 1 Y N N -5.627 0.648 17.574 1.008 -1.324 -0.126 C1 AFF 1 AFF C2 C2 C 0 1 Y N N -4.525 -0.224 17.586 1.963 -0.329 -0.296 C2 AFF 2 AFF N2 N2 N 0 1 N N N -4.571 -1.565 18.240 3.319 -0.665 -0.365 N2 AFF 3 AFF C3 C3 C 0 1 Y N N -3.311 0.126 17.009 1.569 0.999 -0.404 C3 AFF 4 AFF C4 C4 C 0 1 Y N N -3.237 1.390 16.352 0.234 1.334 -0.337 C4 AFF 5 AFF C5 C5 C 0 1 Y N N -3.527 4.263 15.036 -3.074 1.509 -0.104 C5 AFF 6 AFF C6 C6 C 0 1 Y N N -3.945 5.520 14.568 -4.434 1.315 0.020 C6 AFF 7 AFF C7 C7 C 0 1 Y N N -5.244 5.987 14.833 -4.944 0.040 0.190 C7 AFF 8 AFF C8 C8 C 0 1 Y N N -6.143 5.202 15.562 -4.089 -1.048 0.238 C8 AFF 9 AFF C9 C9 C 0 1 N N N -6.475 2.957 16.792 -1.570 -1.829 0.128 C9 AFF 10 AFF C10 C10 C 0 1 Y N N -5.486 1.872 16.937 -0.327 -0.992 -0.053 C10 AFF 11 AFF C11 C11 C 0 1 Y N N -4.303 2.244 16.330 -0.729 0.337 -0.160 C11 AFF 12 AFF C12 C12 C 0 1 Y N N -4.429 3.493 15.763 -2.207 0.417 -0.056 C12 AFF 13 AFF C13 C13 C 0 1 Y N N -5.715 3.960 16.009 -2.729 -0.863 0.116 C13 AFF 14 AFF C40 C40 C 0 1 N N N -5.607 -2.133 18.863 4.241 0.137 0.202 C40 AFF 15 AFF O40 O40 O 0 1 N N N -6.772 -1.867 18.581 3.891 1.096 0.857 O40 AFF 16 AFF C31 C31 C 0 1 N N N -5.319 -3.154 19.957 5.708 -0.156 0.021 C31 AFF 17 AFF H1 H1 H 0 1 N N N -6.574 0.371 18.039 1.313 -2.357 -0.043 H1 AFF 18 AFF HN2 HN2 H 0 1 N N N -3.719 -2.105 18.209 3.595 -1.476 -0.821 HN2 AFF 19 AFF H3 H3 H 0 1 N N N -2.457 -0.533 17.056 2.312 1.772 -0.540 H3 AFF 20 AFF H4 H4 H 0 1 N N N -2.303 1.687 15.876 -0.068 2.367 -0.421 H4 AFF 21 AFF H5 H5 H 0 1 N N N -2.519 3.907 14.823 -2.681 2.506 -0.237 H5 AFF 22 AFF H6 H6 H 0 1 N N N -3.328 6.052 13.844 -5.104 2.161 -0.017 H6 AFF 23 AFF H7 H7 H 0 1 N N N -5.562 6.953 14.442 -6.009 -0.106 0.286 H7 AFF 24 AFF H8 H8 H 0 1 N N N -7.154 5.554 15.768 -4.489 -2.042 0.371 H8 AFF 25 AFF HD HD H 0 1 N N N -7.402 2.633 16.321 -1.666 -2.541 -0.693 HD AFF 26 AFF HU HU H 0 1 N N N -6.515 3.390 17.792 -1.531 -2.357 1.080 HU AFF 27 AFF H33 H33 H 0 1 N N N -4.449 -3.752 19.684 6.272 0.777 0.048 H33 AFF 28 AFF H31 H31 H 0 1 N N N -6.164 -3.831 20.087 6.049 -0.810 0.824 H31 AFF 29 AFF H32 H32 H 0 1 N N N -5.126 -2.624 20.890 5.865 -0.647 -0.939 H32 AFF 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 AFF C1 C2 SING Y N 1 AFF C1 C10 DOUB Y N 2 AFF C1 H1 SING N N 3 AFF C2 N2 SING N N 4 AFF C2 C3 DOUB Y N 5 AFF N2 C40 SING N N 6 AFF N2 HN2 SING N N 7 AFF C3 C4 SING Y N 8 AFF C3 H3 SING N N 9 AFF C4 C11 DOUB Y N 10 AFF C4 H4 SING N N 11 AFF C5 C6 SING Y N 12 AFF C5 C12 DOUB Y N 13 AFF C5 H5 SING N N 14 AFF C6 C7 DOUB Y N 15 AFF C6 H6 SING N N 16 AFF C7 C8 SING Y N 17 AFF C7 H7 SING N N 18 AFF C8 C13 DOUB Y N 19 AFF C8 H8 SING N N 20 AFF C9 C10 SING N N 21 AFF C9 C13 SING N N 22 AFF C9 HD SING N N 23 AFF C9 HU SING N N 24 AFF C10 C11 SING Y N 25 AFF C11 C12 SING Y N 26 AFF C12 C13 SING Y N 27 AFF C40 O40 DOUB N N 28 AFF C40 C31 SING N N 29 AFF C31 H33 SING N N 30 AFF C31 H31 SING N N 31 AFF C31 H32 SING N N 32 # 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 AFF SMILES ACDLabs 10.04 "O=C(Nc3ccc2c1ccccc1Cc2c3)C" AFF SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1ccc2c(Cc3ccccc23)c1" AFF SMILES CACTVS 3.341 "CC(=O)Nc1ccc2c(Cc3ccccc23)c1" AFF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3" AFF SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3" AFF InChI InChI 1.03 "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)" AFF InChIKey InChI 1.03 CZIHNRWJTSTCEX-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 AFF "SYSTEMATIC NAME" ACDLabs 10.04 N-9H-fluoren-2-ylacetamide AFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(9H-fluoren-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AFF "Create component" 2006-03-27 RCSB AFF "Modify aromatic_flag" 2011-06-04 RCSB AFF "Modify descriptor" 2011-06-04 RCSB #