data_FDL # _chem_comp.id FDL _chem_comp.name "N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H23 N3 O4" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-11 _chem_comp.pdbx_modified_date 2012-11-30 _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 345.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDL _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 4HD8 _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 FDL CAL CAL C 0 1 N N N 19.990 31.216 23.869 -6.962 1.333 0.727 CAL FDL 1 FDL CAD CAD C 0 1 N N N 19.078 31.989 23.120 -6.123 0.133 0.370 CAD FDL 2 FDL CAC CAC C 0 1 N N N 18.708 33.258 23.553 -6.673 -1.108 0.307 CAC FDL 3 FDL CAB CAB C 0 1 N N N 17.807 34.030 22.760 -5.867 -2.215 -0.031 CAB FDL 4 FDL OAK OAK O 0 1 N N N 17.482 35.165 23.161 -6.372 -3.322 -0.083 OAK FDL 5 FDL OAA OAA O 0 1 N N N 17.270 33.531 21.557 -4.559 -2.080 -0.296 OAA FDL 6 FDL CAF CAF C 0 1 Y N N 17.602 32.271 21.124 -3.951 -0.875 -0.252 CAF FDL 7 FDL CAG CAG C 0 1 Y N N 17.028 31.841 19.923 -2.598 -0.753 -0.529 CAG FDL 8 FDL CAE CAE C 0 1 Y N N 18.513 31.520 21.907 -4.696 0.274 0.074 CAE FDL 9 FDL CAH CAH C 0 1 Y N N 18.864 30.282 21.441 -4.071 1.525 0.121 CAH FDL 10 FDL CAI CAI C 0 1 Y N N 18.263 29.889 20.238 -2.737 1.628 -0.149 CAI FDL 11 FDL CAJ CAJ C 0 1 Y N N 17.371 30.595 19.458 -1.994 0.494 -0.477 CAJ FDL 12 FDL NAM NAM N 0 1 N N N 16.853 30.078 18.314 -0.632 0.615 -0.756 NAM FDL 13 FDL C C C 0 1 N N N 17.350 28.909 17.843 0.107 1.540 -0.112 C FDL 14 FDL O O O 0 1 N N N 18.270 28.285 18.383 -0.387 2.201 0.777 O FDL 15 FDL CA CA C 0 1 N N S 16.677 28.337 16.592 1.549 1.753 -0.496 CA FDL 16 FDL N N N 0 1 N N N 17.684 28.060 15.594 1.990 3.073 -0.028 N FDL 17 FDL CB CB C 0 1 N N N 15.828 27.051 16.917 2.414 0.668 0.148 CB FDL 18 FDL CAS CAS C 0 1 N N N 14.647 27.468 17.830 3.857 0.809 -0.341 CAS FDL 19 FDL CAT CAT C 0 1 N N N 13.787 26.235 17.977 4.722 -0.276 0.303 CAT FDL 20 FDL CAU CAU C 0 1 N N N 12.833 26.404 19.129 6.165 -0.135 -0.185 CAU FDL 21 FDL NAV NAV N 0 1 N N N 11.953 25.189 19.253 6.993 -1.174 0.431 NAV FDL 22 FDL CAW CAW C 0 1 N N N 10.651 25.342 19.585 8.308 -1.245 0.146 CAW FDL 23 FDL OAY OAY O 0 1 N N N 10.141 26.436 19.830 8.806 -0.449 -0.622 OAY FDL 24 FDL CAX CAX C 0 1 N N N 9.775 24.084 19.635 9.160 -2.314 0.780 CAX FDL 25 FDL H1 H1 H 0 1 N N N 20.295 31.775 24.766 -7.990 1.018 0.905 H1 FDL 26 FDL H2 H2 H 0 1 N N N 19.510 30.273 24.170 -6.563 1.799 1.629 H2 FDL 27 FDL H3 H3 H 0 1 N N N 20.876 30.997 23.255 -6.938 2.051 -0.093 H3 FDL 28 FDL H4 H4 H 0 1 N N N 19.098 33.655 24.479 -7.723 -1.246 0.516 H4 FDL 29 FDL H5 H5 H 0 1 N N N 16.337 32.468 19.379 -2.016 -1.627 -0.784 H5 FDL 30 FDL H6 H6 H 0 1 N N N 19.561 29.647 21.968 -4.642 2.407 0.370 H6 FDL 31 FDL H7 H7 H 0 1 N N N 18.533 28.908 19.875 -2.255 2.593 -0.112 H7 FDL 32 FDL H8 H8 H 0 1 N N N 16.118 30.551 17.828 -0.218 0.035 -1.413 H8 FDL 33 FDL H9 H9 H 0 1 N N N 15.985 29.098 16.202 1.647 1.700 -1.580 H9 FDL 34 FDL H10 H10 H 0 1 N N N 18.207 28.892 15.407 1.477 3.810 -0.488 H10 FDL 35 FDL H11 H11 H 0 1 N N N 18.300 27.348 15.931 1.909 3.147 0.975 H11 FDL 36 FDL H13 H13 H 0 1 N N N 15.441 26.615 15.984 2.385 0.776 1.232 H13 FDL 37 FDL H14 H14 H 0 1 N N N 16.456 26.311 17.435 2.031 -0.314 -0.129 H14 FDL 38 FDL H15 H15 H 0 1 N N N 15.019 27.795 18.812 3.885 0.700 -1.425 H15 FDL 39 FDL H16 H16 H 0 1 N N N 14.072 28.283 17.365 4.240 1.791 -0.064 H16 FDL 40 FDL H17 H17 H 0 1 N N N 13.215 26.078 17.051 4.693 -0.168 1.388 H17 FDL 41 FDL H18 H18 H 0 1 N N N 14.431 25.363 18.163 4.339 -1.258 0.026 H18 FDL 42 FDL H19 H19 H 0 1 N N N 13.405 26.535 20.059 6.193 -0.244 -1.270 H19 FDL 43 FDL H20 H20 H 0 1 N N N 12.206 27.291 18.955 6.548 0.847 0.091 H20 FDL 44 FDL H21 H21 H 0 1 N N N 12.328 24.276 19.091 6.595 -1.811 1.045 H21 FDL 45 FDL H22 H22 H 0 1 N N N 8.745 24.364 19.902 9.161 -3.202 0.147 H22 FDL 46 FDL H23 H23 H 0 1 N N N 9.778 23.596 18.649 10.181 -1.947 0.892 H23 FDL 47 FDL H24 H24 H 0 1 N N N 10.173 23.390 20.390 8.756 -2.567 1.760 H24 FDL 48 # 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 FDL N CA SING N N 1 FDL CA CB SING N N 2 FDL CA C SING N N 3 FDL CB CAS SING N N 4 FDL CAS CAT SING N N 5 FDL C NAM SING N N 6 FDL C O DOUB N N 7 FDL CAT CAU SING N N 8 FDL NAM CAJ SING N N 9 FDL CAU NAV SING N N 10 FDL NAV CAW SING N N 11 FDL CAJ CAG DOUB Y N 12 FDL CAJ CAI SING Y N 13 FDL CAW CAX SING N N 14 FDL CAW OAY DOUB N N 15 FDL CAG CAF SING Y N 16 FDL CAI CAH DOUB Y N 17 FDL CAF OAA SING N N 18 FDL CAF CAE DOUB Y N 19 FDL CAH CAE SING Y N 20 FDL OAA CAB SING N N 21 FDL CAE CAD SING N N 22 FDL CAB OAK DOUB N N 23 FDL CAB CAC SING N N 24 FDL CAD CAC DOUB N N 25 FDL CAD CAL SING N N 26 FDL CAL H1 SING N N 27 FDL CAL H2 SING N N 28 FDL CAL H3 SING N N 29 FDL CAC H4 SING N N 30 FDL CAG H5 SING N N 31 FDL CAH H6 SING N N 32 FDL CAI H7 SING N N 33 FDL NAM H8 SING N N 34 FDL CA H9 SING N N 35 FDL N H10 SING N N 36 FDL N H11 SING N N 37 FDL CB H13 SING N N 38 FDL CB H14 SING N N 39 FDL CAS H15 SING N N 40 FDL CAS H16 SING N N 41 FDL CAT H17 SING N N 42 FDL CAT H18 SING N N 43 FDL CAU H19 SING N N 44 FDL CAU H20 SING N N 45 FDL NAV H21 SING N N 46 FDL CAX H22 SING N N 47 FDL CAX H23 SING N N 48 FDL CAX H24 SING N N 49 # 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 FDL SMILES ACDLabs 12.01 "O=C(NCCCCC(N)C(=O)Nc2ccc1c(OC(=O)C=C1C)c2)C" FDL InChI InChI 1.03 "InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1" FDL InChIKey InChI 1.03 CDFJPCDMYIJWOC-HNNXBMFYSA-N FDL SMILES_CANONICAL CACTVS 3.370 "CC(=O)NCCCC[C@H](N)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C" FDL SMILES CACTVS 3.370 "CC(=O)NCCCC[CH](N)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C" FDL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(c2)NC(=O)[C@H](CCCCNC(=O)C)N" FDL SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Oc2c1ccc(c2)NC(=O)C(CCCCNC(=O)C)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 FDL "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide" FDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-acetamido-2-azanyl-N-(4-methyl-2-oxidanylidene-chromen-7-yl)hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FDL "Create component" 2012-10-11 RCSB FDL "Initial release" 2012-11-30 RCSB #