data_FLX # _chem_comp.id FLX _chem_comp.name "N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-INDOL-3-YL)ETHYL]-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N3 O6 P" _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 447.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLX _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 4AIG _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 FLX N N N 0 1 N N N 25.214 0.800 21.922 -0.163 -0.120 3.445 N FLX 1 FLX C17 C17 C 0 1 N N N 25.792 1.827 21.304 -0.565 0.601 4.511 C17 FLX 2 FLX O5 O5 O 0 1 N N N 25.192 2.579 20.531 -0.423 1.810 4.515 O5 FLX 3 FLX C18 C18 C 0 1 Y N N 27.275 2.023 21.582 -1.171 -0.070 5.665 C18 FLX 4 FLX O6 O6 O 0 1 Y N N 28.044 3.025 21.040 -1.384 -1.396 5.788 O6 FLX 5 FLX C19 C19 C 0 1 Y N N 28.037 1.288 22.398 -1.614 0.537 6.805 C19 FLX 6 FLX C20 C20 C 0 1 Y N N 29.254 1.808 22.381 -2.117 -0.478 7.633 C20 FLX 7 FLX C21 C21 C 0 1 Y N N 29.284 2.862 21.566 -1.954 -1.646 6.974 C21 FLX 8 FLX CA CA C 0 1 N N S 23.790 0.507 21.785 0.546 0.533 2.343 CA FLX 9 FLX CB CB C 0 1 N N N 23.529 -0.979 22.070 1.988 0.023 2.292 CB FLX 10 FLX CG CG C 0 1 N N N 24.216 -2.004 21.155 2.726 0.453 3.561 CG FLX 11 FLX CD1 CD1 C 0 1 N N N 23.745 -3.410 21.510 4.123 -0.170 3.574 CD1 FLX 12 FLX CD2 CD2 C 0 1 N N N 23.903 -1.696 19.697 2.848 1.978 3.588 CD2 FLX 13 FLX C C C 0 1 N N N 22.961 1.370 22.738 -0.145 0.217 1.042 C FLX 14 FLX O O O 0 1 N N N 23.274 1.478 23.921 -1.133 -0.485 1.036 O FLX 15 FLX N1 N1 N 0 1 N N N 21.895 1.973 22.225 0.335 0.714 -0.114 N1 FLX 16 FLX C1 C1 C 0 1 N N R 21.066 2.857 23.047 -0.336 0.406 -1.379 C1 FLX 17 FLX C2 C2 C 0 1 N N N 21.661 4.268 23.012 -0.141 1.568 -2.356 C2 FLX 18 FLX C3 C3 C 0 1 Y N N 22.019 4.769 21.640 -0.832 1.251 -3.657 C3 FLX 19 FLX C6 C6 C 0 1 Y N N 22.625 6.028 21.319 -0.245 0.570 -4.813 C6 FLX 20 FLX C5 C5 C 0 1 Y N N 22.643 6.139 19.910 -1.263 0.498 -5.781 C5 FLX 21 FLX C7 C7 C 0 1 Y N N 23.134 7.083 22.086 1.011 0.024 -5.082 C7 FLX 22 FLX C4 C4 C 0 1 Y N N 21.726 4.173 20.443 -2.102 1.545 -3.979 C4 FLX 23 FLX N2 N2 N 0 1 Y N N 22.090 4.993 19.403 -2.377 1.103 -5.244 N2 FLX 24 FLX C10 C10 C 0 1 Y N N 23.145 7.266 19.249 -0.998 -0.107 -7.005 C10 FLX 25 FLX C8 C8 C 0 1 Y N N 23.629 8.203 21.429 1.249 -0.566 -6.291 C8 FLX 26 FLX C9 C9 C 0 1 Y N N 23.627 8.286 20.022 0.250 -0.634 -7.251 C9 FLX 27 FLX P1 P1 P 0 1 N N N 19.257 2.613 22.560 0.374 -1.112 -2.091 P1 FLX 28 FLX O1 O1 O 0 1 N N N 18.492 3.690 23.267 -0.304 -1.423 -3.369 O1 FLX 29 FLX O2 O2 O 0 1 N N N 19.016 2.725 21.104 1.947 -0.895 -2.358 O2 FLX 30 FLX O3 O3 O 0 1 N N N 18.757 1.238 22.985 0.169 -2.334 -1.063 O3 FLX 31 FLX HN HN H 0 1 N N N 25.852 0.245 22.492 -0.345 -1.072 3.408 HN FLX 32 FLX H19 H19 H 0 1 N N N 27.718 0.408 22.981 -1.588 1.594 7.024 H19 FLX 33 FLX H20 H20 H 0 1 N N N 30.111 1.422 22.957 -2.550 -0.349 8.614 H20 FLX 34 FLX H21 H21 H 0 1 N N N 30.171 3.484 21.364 -2.237 -2.621 7.343 H21 FLX 35 FLX HA HA H 0 1 N N N 23.484 0.742 20.738 0.547 1.612 2.501 HA FLX 36 FLX HB1 1HB H 0 1 N N N 23.784 -1.202 23.132 2.490 0.442 1.420 HB1 FLX 37 FLX HB2 2HB H 0 1 N N N 22.430 -1.166 22.076 1.986 -1.064 2.223 HB2 FLX 38 FLX HG HG H 0 1 N N N 25.319 -1.943 21.303 2.170 0.117 4.436 HG FLX 39 FLX HD11 1HD1 H 0 0 N N N 24.243 -4.154 20.845 4.649 0.136 4.478 HD11 FLX 40 FLX HD12 2HD1 H 0 0 N N N 23.897 -3.643 22.589 4.036 -1.256 3.555 HD12 FLX 41 FLX HD13 3HD1 H 0 0 N N N 22.634 -3.500 21.480 4.679 0.165 2.699 HD13 FLX 42 FLX HD21 1HD2 H 0 0 N N N 24.401 -2.440 19.032 3.317 2.322 2.666 HD21 FLX 43 FLX HD22 2HD2 H 0 0 N N N 22.805 -1.638 19.509 1.856 2.420 3.678 HD22 FLX 44 FLX HD23 3HD2 H 0 0 N N N 24.170 -0.648 19.425 3.458 2.279 4.440 HD23 FLX 45 FLX HN1 HN1 H 0 1 N N N 21.720 1.766 21.241 1.126 1.276 -0.109 HN1 FLX 46 FLX H1 H1 H 0 1 N N N 21.069 2.613 24.135 -1.401 0.259 -1.198 H1 FLX 47 FLX H21A 1H2 H 0 0 N N N 20.977 4.987 23.519 -0.567 2.476 -1.930 H21A FLX 48 FLX H22 2H2 H 0 1 N N N 22.545 4.330 23.688 0.923 1.715 -2.537 H22 FLX 49 FLX H7 H7 H 0 1 N N N 23.144 7.032 23.187 1.793 0.072 -4.339 H7 FLX 50 FLX H4 H4 H 0 1 N N N 21.264 3.177 20.332 -2.803 2.055 -3.334 H4 FLX 51 FLX HN2 HN2 H 0 1 N N N 21.968 4.784 18.412 -3.230 1.201 -5.695 HN2 FLX 52 FLX H10 H10 H 0 1 N N N 23.160 7.348 18.149 -1.770 -0.165 -7.758 H10 FLX 53 FLX H8 H8 H 0 1 N N N 24.028 9.036 22.031 2.223 -0.984 -6.500 H8 FLX 54 FLX H9 H9 H 0 1 N N N 24.016 9.180 19.507 0.453 -1.105 -8.202 H9 FLX 55 FLX HOP2 2HOP H 0 0 N N N 18.106 2.602 20.859 2.284 -1.720 -2.734 HOP2 FLX 56 FLX HOP3 3HOP H 0 0 N N N 17.847 1.115 22.740 0.625 -2.092 -0.246 HOP3 FLX 57 # 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 FLX N C17 SING N N 1 FLX N CA SING N N 2 FLX N HN SING N N 3 FLX C17 O5 DOUB N N 4 FLX C17 C18 SING N N 5 FLX C18 O6 SING Y N 6 FLX C18 C19 DOUB Y N 7 FLX O6 C21 SING Y N 8 FLX C19 C20 SING Y N 9 FLX C19 H19 SING N N 10 FLX C20 C21 DOUB Y N 11 FLX C20 H20 SING N N 12 FLX C21 H21 SING N N 13 FLX CA CB SING N N 14 FLX CA C SING N N 15 FLX CA HA SING N N 16 FLX CB CG SING N N 17 FLX CB HB1 SING N N 18 FLX CB HB2 SING N N 19 FLX CG CD1 SING N N 20 FLX CG CD2 SING N N 21 FLX CG HG SING N N 22 FLX CD1 HD11 SING N N 23 FLX CD1 HD12 SING N N 24 FLX CD1 HD13 SING N N 25 FLX CD2 HD21 SING N N 26 FLX CD2 HD22 SING N N 27 FLX CD2 HD23 SING N N 28 FLX C O DOUB N N 29 FLX C N1 SING N N 30 FLX N1 C1 SING N N 31 FLX N1 HN1 SING N N 32 FLX C1 C2 SING N N 33 FLX C1 P1 SING N N 34 FLX C1 H1 SING N N 35 FLX C2 C3 SING N N 36 FLX C2 H21A SING N N 37 FLX C2 H22 SING N N 38 FLX C3 C6 SING Y N 39 FLX C3 C4 DOUB Y N 40 FLX C6 C5 DOUB Y N 41 FLX C6 C7 SING Y N 42 FLX C5 N2 SING Y N 43 FLX C5 C10 SING Y N 44 FLX C7 C8 DOUB Y N 45 FLX C7 H7 SING N N 46 FLX C4 N2 SING Y N 47 FLX C4 H4 SING N N 48 FLX N2 HN2 SING N N 49 FLX C10 C9 DOUB Y N 50 FLX C10 H10 SING N N 51 FLX C8 C9 SING Y N 52 FLX C8 H8 SING N N 53 FLX C9 H9 SING N N 54 FLX P1 O1 DOUB N N 55 FLX P1 O2 SING N N 56 FLX P1 O3 SING N N 57 FLX O2 HOP2 SING N N 58 FLX O3 HOP3 SING N N 59 # 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 FLX SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(Cc2c1ccccc1nc2)P(=O)(O)O)CC(C)C)c3occc3" FLX SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(O)=O" FLX SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)[P](O)(O)=O" FLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3" FLX SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3" FLX InChI InChI 1.03 "InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1" FLX InChIKey InChI 1.03 WHPKSASOSKNDPY-PKOBYXMFSA-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 FLX "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-1-{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid" FLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic 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 FLX "Create component" 1999-07-08 RCSB FLX "Modify descriptor" 2011-06-04 RCSB #