data_2F7 # _chem_comp.id 2F7 _chem_comp.name "N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 F N3 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-21 _chem_comp.pdbx_modified_date 2015-05-15 _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 549.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2F7 _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 4P44 _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 2F7 OE1 O1 O 0 1 N N N 13.014 46.949 39.593 6.749 -3.574 -0.079 OE1 2F7 1 2F7 CD C1 C 0 1 N N N 13.825 47.591 40.314 5.580 -3.420 -0.345 CD 2F7 2 2F7 OE2 O2 O 0 1 N N N 13.779 48.815 40.506 4.819 -4.480 -0.659 OE2 2F7 3 2F7 CG C2 C 0 1 N N N 15.011 46.843 40.984 4.977 -2.040 -0.317 CG 2F7 4 2F7 CB C3 C 0 1 N N N 14.727 45.314 41.027 6.050 -1.022 0.073 CB 2F7 5 2F7 CA C4 C 0 1 N N S 16.000 44.550 41.527 5.437 0.380 0.101 CA 2F7 6 2F7 C C5 C 0 1 N N N 17.098 44.694 40.466 6.460 1.366 0.603 C 2F7 7 2F7 OXT O3 O 0 1 N N N 16.963 43.904 39.484 6.804 2.289 -0.097 OXT 2F7 8 2F7 O O4 O 0 1 N N N 17.997 45.541 40.619 6.989 1.219 1.828 O 2F7 9 2F7 N N1 N 0 1 N N N 16.476 45.024 42.880 5.017 0.758 -1.255 N 2F7 10 2F7 PBK P1 P 0 1 N N N 17.657 44.132 43.707 3.615 1.688 -1.215 PBK 2F7 11 2F7 OAL O5 O 0 1 N N N 18.193 43.000 42.701 3.223 2.049 -2.596 OAL 2F7 12 2F7 OAH O6 O 0 1 N N N 17.042 43.555 44.863 3.884 3.029 -0.366 OAH 2F7 13 2F7 OAY O7 O 0 1 N N N 18.826 45.097 44.205 2.431 0.844 -0.525 OAY 2F7 14 2F7 CAU C6 C 0 1 N N N 19.177 46.134 43.369 1.816 -0.286 -1.147 CAU 2F7 15 2F7 CBI C7 C 0 1 N N S 20.141 47.098 44.056 0.734 -0.850 -0.223 CBI 2F7 16 2F7 CBB C8 C 0 1 N N N 19.910 47.319 45.549 1.334 -1.158 1.124 CBB 2F7 17 2F7 OAK O8 O 0 1 N N N 20.301 46.468 46.372 1.915 -2.348 1.344 OAK 2F7 18 2F7 OAE O9 O 0 1 N N N 19.379 48.365 45.842 1.292 -0.334 2.007 OAE 2F7 19 2F7 NAW N2 N 0 1 N N N 21.346 46.392 43.804 -0.338 0.137 -0.067 NAW 2F7 20 2F7 CBD C9 C 0 1 N N N 22.287 46.115 44.651 -1.589 -0.268 0.230 CBD 2F7 21 2F7 OAG O10 O 0 1 N N N 22.321 46.354 45.862 -1.809 -1.439 0.458 OAG 2F7 22 2F7 CBJ C10 C 0 1 N N S 23.229 45.292 43.863 -2.713 0.734 0.277 CBJ 2F7 23 2F7 CBG C11 C 0 1 N N R 23.864 44.047 44.529 -2.653 1.506 1.597 CBG 2F7 24 2F7 CAB C12 C 0 1 N N N 24.169 44.215 46.043 -2.920 0.548 2.760 CAB 2F7 25 2F7 CAR C13 C 0 1 N N N 25.088 43.587 43.720 -3.713 2.609 1.591 CAR 2F7 26 2F7 CAA C14 C 0 1 N N N 24.732 43.500 42.239 -3.361 3.649 0.525 CAA 2F7 27 2F7 NAV N3 N 0 1 N N N 23.924 46.144 42.852 -3.996 0.033 0.180 NAV 2F7 28 2F7 CBC C15 C 0 1 N N N 24.515 47.354 42.833 -5.081 0.675 -0.296 CBC 2F7 29 2F7 OAF O11 O 0 1 N N N 24.932 48.026 43.787 -4.995 1.837 -0.645 OAF 2F7 30 2F7 CBF C16 C 0 1 Y N N 24.743 47.682 41.484 -6.374 -0.031 -0.395 CBF 2F7 31 2F7 CAP C17 C 0 1 Y N N 24.463 46.639 40.585 -7.500 0.632 -0.888 CAP 2F7 32 2F7 CAN C18 C 0 1 Y N N 24.604 46.777 39.214 -8.704 -0.032 -0.977 CAN 2F7 33 2F7 CBE C19 C 0 1 Y N N 25.021 48.015 38.740 -8.799 -1.357 -0.579 CBE 2F7 34 2F7 FAM F1 F 0 1 N N N 25.132 48.129 37.465 -9.982 -2.003 -0.669 FAM 2F7 35 2F7 CAO C20 C 0 1 Y N N 25.293 49.086 39.613 -7.685 -2.020 -0.090 CAO 2F7 36 2F7 CAQ C21 C 0 1 Y N N 25.144 48.936 41.004 -6.474 -1.367 -0.001 CAQ 2F7 37 2F7 H1 H1 H 0 1 N N N 13.045 49.183 40.029 5.249 -5.346 -0.659 H1 2F7 38 2F7 H2 H2 H 0 1 N N N 15.929 47.026 40.406 4.585 -1.795 -1.305 H2 2F7 39 2F7 H3 H3 H 0 1 N N N 15.143 47.217 42.010 4.167 -2.012 0.412 H3 2F7 40 2F7 H4 H4 H 0 1 N N N 13.890 45.117 41.714 6.441 -1.267 1.060 H4 2F7 41 2F7 H5 H5 H 0 1 N N N 14.464 44.963 40.018 6.859 -1.049 -0.656 H5 2F7 42 2F7 H6 H6 H 0 1 N N N 15.740 43.484 41.606 4.571 0.385 0.764 H6 2F7 43 2F7 H7 H7 H 0 1 N N N 18.588 45.514 39.876 7.641 1.876 2.107 H7 2F7 44 2F7 H8 H8 H 0 1 N N N 16.843 45.946 42.753 5.758 1.241 -1.741 H8 2F7 45 2F7 H9 H9 H 0 1 N N N 17.076 42.608 44.801 4.146 2.868 0.551 H9 2F7 46 2F7 H10 H10 H 0 1 N N N 18.269 46.682 43.077 1.365 0.019 -2.091 H10 2F7 47 2F7 H11 H11 H 0 1 N N N 19.661 45.722 42.471 2.568 -1.052 -1.335 H11 2F7 48 2F7 H12 H12 H 0 1 N N N 20.131 48.066 43.533 0.326 -1.763 -0.657 H12 2F7 49 2F7 H13 H13 H 0 1 N N N 21.230 46.313 46.251 2.286 -2.500 2.224 H13 2F7 50 2F7 H14 H14 H 0 1 N N N 21.485 46.072 42.867 -0.147 1.081 -0.176 H14 2F7 51 2F7 H15 H15 H 0 1 N N N 22.512 44.784 43.202 -2.615 1.430 -0.556 H15 2F7 52 2F7 H16 H16 H 0 1 N N N 23.119 43.241 44.452 -1.665 1.951 1.712 H16 2F7 53 2F7 H17 H17 H 0 1 N N N 23.259 44.544 46.567 -2.165 -0.238 2.765 H17 2F7 54 2F7 H18 H18 H 0 1 N N N 24.503 43.253 46.459 -2.877 1.098 3.700 H18 2F7 55 2F7 H19 H19 H 0 1 N N N 24.961 44.967 46.176 -3.908 0.103 2.645 H19 2F7 56 2F7 H20 H20 H 0 1 N N N 25.409 42.597 44.076 -4.688 2.175 1.367 H20 2F7 57 2F7 H21 H21 H 0 1 N N N 25.907 44.309 43.856 -3.744 3.088 2.570 H21 2F7 58 2F7 H22 H22 H 0 1 N N N 25.613 43.170 41.668 -3.361 3.177 -0.457 H22 2F7 59 2F7 H23 H23 H 0 1 N N N 23.914 42.778 42.100 -4.098 4.451 0.543 H23 2F7 60 2F7 H24 H24 H 0 1 N N N 24.412 44.489 41.880 -2.372 4.059 0.731 H24 2F7 61 2F7 H25 H25 H 0 1 N N N 23.960 45.701 41.956 -4.065 -0.894 0.458 H25 2F7 62 2F7 H26 H26 H 0 1 N N N 24.124 45.692 40.979 -7.427 1.664 -1.197 H26 2F7 63 2F7 H27 H27 H 0 1 N N N 24.399 45.957 38.542 -9.575 0.481 -1.358 H27 2F7 64 2F7 H28 H28 H 0 1 N N N 25.620 50.033 39.210 -7.765 -3.053 0.218 H28 2F7 65 2F7 H29 H29 H 0 1 N N N 25.332 49.758 41.678 -5.607 -1.885 0.380 H29 2F7 66 # 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 2F7 FAM CBE SING N N 1 2F7 CBE CAN DOUB Y N 2 2F7 CBE CAO SING Y N 3 2F7 CAN CAP SING Y N 4 2F7 OXT C DOUB N N 5 2F7 OE1 CD DOUB N N 6 2F7 CAO CAQ DOUB Y N 7 2F7 CD OE2 SING N N 8 2F7 CD CG SING N N 9 2F7 C O SING N N 10 2F7 C CA SING N N 11 2F7 CAP CBF DOUB Y N 12 2F7 CG CB SING N N 13 2F7 CAQ CBF SING Y N 14 2F7 CB CA SING N N 15 2F7 CBF CBC SING N N 16 2F7 CA N SING N N 17 2F7 CAA CAR SING N N 18 2F7 OAL PBK DOUB N N 19 2F7 CBC NAV SING N N 20 2F7 CBC OAF DOUB N N 21 2F7 NAV CBJ SING N N 22 2F7 N PBK SING N N 23 2F7 CAU CBI SING N N 24 2F7 CAU OAY SING N N 25 2F7 PBK OAY SING N N 26 2F7 PBK OAH SING N N 27 2F7 CAR CBG SING N N 28 2F7 NAW CBI SING N N 29 2F7 NAW CBD SING N N 30 2F7 CBJ CBG SING N N 31 2F7 CBJ CBD SING N N 32 2F7 CBI CBB SING N N 33 2F7 CBG CAB SING N N 34 2F7 CBD OAG DOUB N N 35 2F7 CBB OAE DOUB N N 36 2F7 CBB OAK SING N N 37 2F7 OE2 H1 SING N N 38 2F7 CG H2 SING N N 39 2F7 CG H3 SING N N 40 2F7 CB H4 SING N N 41 2F7 CB H5 SING N N 42 2F7 CA H6 SING N N 43 2F7 O H7 SING N N 44 2F7 N H8 SING N N 45 2F7 OAH H9 SING N N 46 2F7 CAU H10 SING N N 47 2F7 CAU H11 SING N N 48 2F7 CBI H12 SING N N 49 2F7 OAK H13 SING N N 50 2F7 NAW H14 SING N N 51 2F7 CBJ H15 SING N N 52 2F7 CBG H16 SING N N 53 2F7 CAB H17 SING N N 54 2F7 CAB H18 SING N N 55 2F7 CAB H19 SING N N 56 2F7 CAR H20 SING N N 57 2F7 CAR H21 SING N N 58 2F7 CAA H22 SING N N 59 2F7 CAA H23 SING N N 60 2F7 CAA H24 SING N N 61 2F7 NAV H25 SING N N 62 2F7 CAP H26 SING N N 63 2F7 CAN H27 SING N N 64 2F7 CAO H28 SING N N 65 2F7 CAQ H29 SING N N 66 # 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 2F7 SMILES ACDLabs 12.01 "O=C(c1ccc(F)cc1)NC(C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)C(C)CC" 2F7 InChI InChI 1.03 "InChI=1S/C21H29FN3O11P/c1-3-11(2)17(24-18(28)12-4-6-13(22)7-5-12)19(29)23-15(21(32)33)10-36-37(34,35)25-14(20(30)31)8-9-16(26)27/h4-7,11,14-15,17H,3,8-10H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,30,31)(H,32,33)(H2,25,34,35)/t11-,14+,15+,17+/m1/s1" 2F7 InChIKey InChI 1.03 RRPCLWZKRJZYQY-ZUFFMMDNSA-N 2F7 SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" 2F7 SMILES CACTVS 3.385 "CC[CH](C)[CH](NC(=O)c1ccc(F)cc1)C(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O" 2F7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](C)[C@@H](C(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F" 2F7 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)NC(=O)c1ccc(cc1)F" # 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 2F7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine" 2F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[[(2S)-2-[[(2S,3R)-2-[(4-fluorophenyl)carbonylamino]-3-methyl-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic 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 2F7 "Create component" 2014-03-21 EBI 2F7 "Modify descriptor" 2014-09-05 RCSB 2F7 "Initial release" 2015-05-20 RCSB #