data_FDI # _chem_comp.id FDI _chem_comp.name "4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 292.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDI _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 1B9S _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 FDI C1 C1 C 0 1 Y N N 33.587 -9.713 64.229 -0.700 0.279 -2.676 C1 FDI 1 FDI C2 C2 C 0 1 Y N N 32.285 -9.460 63.700 -1.058 -0.001 -1.363 C2 FDI 2 FDI C3 C3 C 0 1 Y N N 31.219 -10.366 64.009 -0.071 -0.264 -0.409 C3 FDI 3 FDI C4 C4 C 0 1 Y N N 31.476 -11.502 64.830 1.261 -0.256 -0.775 C4 FDI 4 FDI C5 C5 C 0 1 Y N N 32.767 -11.759 65.355 1.618 0.021 -2.097 C5 FDI 5 FDI C6 C6 C 0 1 Y N N 33.826 -10.852 65.050 0.626 0.288 -3.045 C6 FDI 6 FDI C10 C10 C 0 1 N N N 32.992 -12.965 66.201 3.039 0.031 -2.492 C10 FDI 7 FDI O11 O11 O 0 1 N N N 31.917 -13.759 66.419 3.381 0.299 -3.768 O11 FDI 8 FDI O12 O12 O 0 1 N N N 34.066 -13.213 66.653 3.900 -0.200 -1.668 O12 FDI 9 FDI N13 N13 N 0 1 N N N 29.944 -10.158 63.520 -0.433 -0.542 0.914 N13 FDI 10 FDI C14 C14 C 0 1 N N N 28.804 -10.676 64.094 0.389 -0.197 1.924 C14 FDI 11 FDI C15 C15 C 0 1 N N N 27.983 -9.662 64.957 0.039 -0.569 3.342 C15 FDI 12 FDI O16 O16 O 0 1 N N N 28.416 -11.835 63.935 1.411 0.412 1.692 O16 FDI 13 FDI C17 C17 C 0 1 N N N 27.671 -8.396 64.119 1.217 -0.239 4.261 C17 FDI 14 FDI C18 C18 C 0 1 N N N 26.219 -8.283 63.628 0.862 -0.616 5.701 C18 FDI 15 FDI C24 C24 C 0 1 N N N 28.764 -9.361 66.276 -1.192 0.221 3.788 C24 FDI 16 FDI C26 C26 C 0 1 N N N 28.736 -10.496 67.321 -0.898 1.720 3.691 C26 FDI 17 FDI N32 N32 N 0 1 N N N 32.085 -8.357 62.902 -2.403 -0.009 -0.994 N32 FDI 18 FDI C33 C33 C 0 1 N N N 31.534 -7.188 63.337 -3.359 -0.146 -1.934 C33 FDI 19 FDI C34 C34 C 0 1 N N N 31.423 -6.122 62.243 -4.812 -0.005 -1.558 C34 FDI 20 FDI O38 O38 O 0 1 N N N 31.148 -6.966 64.480 -3.051 -0.382 -3.083 O38 FDI 21 FDI H1 H1 H 0 1 N N N 34.416 -9.022 64.001 -1.465 0.487 -3.410 H1 FDI 22 FDI H4 H4 H 0 1 N N N 30.654 -12.200 65.065 2.025 -0.463 -0.040 H4 FDI 23 FDI H6 H6 H 0 1 N N N 34.837 -11.032 65.452 0.900 0.503 -4.068 H6 FDI 24 FDI H11 H11 H 0 1 N N N 32.060 -14.527 66.958 4.313 0.306 -4.027 H11 FDI 25 FDI H13 H13 H 0 1 N N N 29.837 -9.585 62.682 -1.276 -0.982 1.105 H13 FDI 26 FDI H15 H15 H 0 1 N N N 26.998 -10.093 65.253 -0.175 -1.636 3.395 H15 FDI 27 FDI H171 1H17 H 0 0 N N N 27.958 -7.479 64.685 1.432 0.828 4.208 H171 FDI 28 FDI H172 2H17 H 0 0 N N N 28.375 -8.321 63.257 2.094 -0.802 3.944 H172 FDI 29 FDI H181 1H18 H 0 0 N N N 25.994 -7.372 63.025 1.701 -0.382 6.356 H181 FDI 30 FDI H182 2H18 H 0 0 N N N 25.931 -9.199 63.061 -0.015 -0.053 6.018 H182 FDI 31 FDI H183 3H18 H 0 0 N N N 25.514 -8.357 64.489 0.647 -1.684 5.754 H183 FDI 32 FDI H241 1H24 H 0 0 N N N 29.816 -9.076 66.044 -2.035 -0.025 3.143 H241 FDI 33 FDI H242 2H24 H 0 0 N N N 28.401 -8.409 66.730 -1.435 -0.035 4.819 H242 FDI 34 FDI H261 1H26 H 0 0 N N N 29.293 -10.281 68.262 -1.781 2.283 3.994 H261 FDI 35 FDI H262 2H26 H 0 0 N N N 27.683 -10.780 67.552 -0.064 1.970 4.347 H262 FDI 36 FDI H263 3H26 H 0 0 N N N 29.098 -11.447 66.866 -0.641 1.974 2.663 H263 FDI 37 FDI H32 H32 H 0 1 N N N 32.363 -8.409 61.922 -2.651 0.082 -0.060 H32 FDI 38 FDI H341 1H34 H 0 0 N N N 30.972 -5.166 62.598 -5.432 -0.147 -2.443 H341 FDI 39 FDI H342 2H34 H 0 0 N N N 32.415 -5.938 61.768 -5.068 -0.757 -0.811 H342 FDI 40 FDI H343 3H34 H 0 0 N N N 30.866 -6.517 61.361 -4.986 0.988 -1.147 H343 FDI 41 # 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 FDI C1 C2 DOUB Y N 1 FDI C1 C6 SING Y N 2 FDI C1 H1 SING N N 3 FDI C2 C3 SING Y N 4 FDI C2 N32 SING N N 5 FDI C3 C4 DOUB Y N 6 FDI C3 N13 SING N N 7 FDI C4 C5 SING Y N 8 FDI C4 H4 SING N N 9 FDI C5 C6 DOUB Y N 10 FDI C5 C10 SING N N 11 FDI C6 H6 SING N N 12 FDI C10 O11 SING N N 13 FDI C10 O12 DOUB N N 14 FDI O11 H11 SING N N 15 FDI N13 C14 SING N N 16 FDI N13 H13 SING N N 17 FDI C14 C15 SING N N 18 FDI C14 O16 DOUB N N 19 FDI C15 C17 SING N N 20 FDI C15 C24 SING N N 21 FDI C15 H15 SING N N 22 FDI C17 C18 SING N N 23 FDI C17 H171 SING N N 24 FDI C17 H172 SING N N 25 FDI C18 H181 SING N N 26 FDI C18 H182 SING N N 27 FDI C18 H183 SING N N 28 FDI C24 C26 SING N N 29 FDI C24 H241 SING N N 30 FDI C24 H242 SING N N 31 FDI C26 H261 SING N N 32 FDI C26 H262 SING N N 33 FDI C26 H263 SING N N 34 FDI N32 C33 SING N N 35 FDI N32 H32 SING N N 36 FDI C33 C34 SING N N 37 FDI C33 O38 DOUB N N 38 FDI C34 H341 SING N N 39 FDI C34 H342 SING N N 40 FDI C34 H343 SING N N 41 # 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 FDI SMILES ACDLabs 10.04 "O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C(CC)CC" FDI SMILES_CANONICAL CACTVS 3.341 "CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O" FDI SMILES CACTVS 3.341 "CCC(CC)C(=O)Nc1cc(ccc1NC(C)=O)C(O)=O" FDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O" FDI SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CC)C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O" FDI InChI InChI 1.03 "InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)" FDI InChIKey InChI 1.03 USKXJFHTBQWXCS-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 FDI "SYSTEMATIC NAME" ACDLabs 10.04 "4-(acetylamino)-3-[(2-ethylbutanoyl)amino]benzoic acid" FDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-(2-ethylbutanoylamino)benzoic 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 FDI "Create component" 1999-07-08 RCSB FDI "Modify descriptor" 2011-06-04 RCSB #