data_FVW # _chem_comp.id FVW _chem_comp.name "(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 F N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2018-11-30 _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 442.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVW _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 6H7Z _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 FVW OBD O1 O 0 1 N N N 13.012 46.951 39.263 6.912 -2.806 1.845 OBD FVW 1 FVW CAN C1 C 0 1 N N N 13.820 47.477 40.094 6.921 -1.601 1.758 CAN FVW 2 FVW OBE O2 O 0 1 N N N 13.836 48.714 40.361 7.777 -0.881 2.500 OBE FVW 3 FVW CAL C2 C 0 1 N N N 15.033 46.697 40.655 5.977 -0.906 0.811 CAL FVW 4 FVW CAK C3 C 0 1 N N N 14.778 45.222 40.872 5.122 -1.949 0.088 CAK FVW 5 FVW CAG C4 C 0 1 N N S 16.115 44.517 41.208 4.163 -1.244 -0.874 CAG FVW 6 FVW CAJ C5 C 0 1 N N N 17.075 44.645 40.036 3.408 -2.273 -1.674 CAJ FVW 7 FVW OBC O3 O 0 1 N N N 17.923 45.596 40.058 4.074 -3.136 -2.457 OBC FVW 8 FVW OBB O4 O 0 1 N N N 16.878 43.895 39.022 2.202 -2.321 -1.612 OBB FVW 9 FVW NAF N1 N 0 1 N N N 16.789 45.101 42.343 3.216 -0.429 -0.108 NAF FVW 10 FVW CAE C6 C 0 1 N N N 17.972 44.673 42.737 2.627 0.638 -0.683 CAE FVW 11 FVW OAH O5 O 0 1 N N N 18.436 43.603 42.243 2.882 0.925 -1.837 OAH FVW 12 FVW N N2 N 0 1 N N N 18.576 45.459 43.606 1.756 1.388 0.021 N FVW 13 FVW CA C7 C 0 1 N N S 19.789 45.056 44.241 1.116 2.548 -0.604 CA FVW 14 FVW C C8 C 0 1 N N N 20.006 45.811 45.563 2.022 3.747 -0.483 C FVW 15 FVW OXT O6 O 0 1 N N N 20.722 45.248 46.403 1.639 4.930 -0.988 OXT FVW 16 FVW O O7 O 0 1 N N N 19.486 46.961 45.646 3.092 3.642 0.068 O FVW 17 FVW CB C9 C 0 1 N N N 20.973 45.350 43.255 -0.211 2.839 0.100 CB FVW 18 FVW CAD C10 C 0 1 N N N 21.370 46.841 43.193 -1.176 1.673 -0.129 CAD FVW 19 FVW CAM C11 C 0 1 N N N 22.618 47.023 42.318 -2.503 1.964 0.574 CAM FVW 20 FVW CAO C12 C 0 1 N N N 23.912 47.083 43.083 -3.453 0.816 0.349 CAO FVW 21 FVW OAP O8 O 0 1 N N N 23.846 47.021 44.298 -3.103 -0.141 -0.309 OAP FVW 22 FVW NAQ N3 N 0 1 N N N 25.054 47.370 42.408 -4.692 0.852 0.879 NAQ FVW 23 FVW CAY C13 C 0 1 N N N 26.285 47.421 43.208 -5.076 1.951 1.769 CAY FVW 24 FVW CAR C14 C 0 1 Y N N 25.120 47.451 41.052 -5.611 -0.161 0.580 CAR FVW 25 FVW CAS C15 C 0 1 Y N N 25.265 48.663 40.378 -5.400 -1.462 1.028 CAS FVW 26 FVW CAT C16 C 0 1 Y N N 25.313 48.676 38.996 -6.336 -2.430 0.707 CAT FVW 27 FVW CAU C17 C 0 1 Y N N 25.225 47.457 38.321 -7.445 -2.074 -0.044 CAU FVW 28 FVW FAX F1 F 0 1 N N N 25.250 47.429 37.105 -8.361 -3.014 -0.367 FAX FVW 29 FVW NAV N4 N 0 1 Y N N 25.093 46.291 38.952 -7.616 -0.831 -0.453 NAV FVW 30 FVW CAW C18 C 0 1 Y N N 25.041 46.281 40.321 -6.749 0.120 -0.163 CAW FVW 31 FVW H1 H1 H 0 1 N N N 13.167 49.157 39.852 8.366 -1.371 3.090 H1 FVW 32 FVW H2 H2 H 0 1 N N N 15.868 46.802 39.946 5.330 -0.232 1.372 H2 FVW 33 FVW H3 H3 H 0 1 N N N 15.313 47.144 41.620 6.549 -0.336 0.080 H3 FVW 34 FVW H4 H4 H 0 1 N N N 14.073 45.090 41.706 5.769 -2.623 -0.474 H4 FVW 35 FVW H5 H5 H 0 1 N N N 14.351 44.784 39.958 4.549 -2.520 0.819 H5 FVW 36 FVW H6 H6 H 0 1 N N N 15.915 43.451 41.394 4.730 -0.603 -1.548 H6 FVW 37 FVW H7 H7 H 0 1 N N N 18.365 45.646 39.219 3.547 -3.778 -2.951 H7 FVW 38 FVW H8 H8 H 0 1 N N N 16.348 45.847 42.842 3.012 -0.658 0.812 H8 FVW 39 FVW H9 H9 H 0 1 N N N 18.179 46.350 43.823 1.552 1.159 0.941 H9 FVW 40 FVW H10 H10 H 0 1 N N N 19.770 43.976 44.449 0.930 2.338 -1.657 H10 FVW 41 FVW H11 H11 H 0 1 N N N 20.837 45.818 47.155 2.254 5.670 -0.886 H11 FVW 42 FVW H12 H12 H 0 1 N N N 20.674 45.027 42.247 -0.037 2.962 1.168 H12 FVW 43 FVW H13 H13 H 0 1 N N N 21.849 44.770 43.581 -0.645 3.753 -0.306 H13 FVW 44 FVW H14 H14 H 0 1 N N N 21.584 47.202 44.210 -1.350 1.550 -1.198 H14 FVW 45 FVW H15 H15 H 0 1 N N N 20.539 47.421 42.765 -0.743 0.759 0.276 H15 FVW 46 FVW H16 H16 H 0 1 N N N 22.508 47.961 41.754 -2.329 2.087 1.643 H16 FVW 47 FVW H17 H17 H 0 1 N N N 22.672 46.177 41.617 -2.936 2.879 0.169 H17 FVW 48 FVW H18 H18 H 0 1 N N N 26.033 47.342 44.276 -5.502 2.763 1.180 H18 FVW 49 FVW H19 H19 H 0 1 N N N 26.942 46.586 42.924 -5.815 1.596 2.487 H19 FVW 50 FVW H20 H20 H 0 1 N N N 26.803 48.374 43.024 -4.196 2.311 2.302 H20 FVW 51 FVW H21 H21 H 0 1 N N N 25.339 49.587 40.932 -4.526 -1.711 1.612 H21 FVW 52 FVW H22 H22 H 0 1 N N N 25.416 49.604 38.453 -6.204 -3.449 1.038 H22 FVW 53 FVW H23 H23 H 0 1 N N N 24.936 45.339 40.839 -6.922 1.126 -0.516 H23 FVW 54 # 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 FVW FAX CAU SING N N 1 FVW CAU NAV DOUB Y N 2 FVW CAU CAT SING Y N 3 FVW NAV CAW SING Y N 4 FVW CAT CAS DOUB Y N 5 FVW OBB CAJ DOUB N N 6 FVW OBD CAN DOUB N N 7 FVW CAJ OBC SING N N 8 FVW CAJ CAG SING N N 9 FVW CAN OBE SING N N 10 FVW CAN CAL SING N N 11 FVW CAW CAR DOUB Y N 12 FVW CAS CAR SING Y N 13 FVW CAL CAK SING N N 14 FVW CAK CAG SING N N 15 FVW CAR NAQ SING N N 16 FVW CAG NAF SING N N 17 FVW OAH CAE DOUB N N 18 FVW CAM CAO SING N N 19 FVW CAM CAD SING N N 20 FVW NAF CAE SING N N 21 FVW NAQ CAO SING N N 22 FVW NAQ CAY SING N N 23 FVW CAE N SING N N 24 FVW CAO OAP DOUB N N 25 FVW CAD CB SING N N 26 FVW CB CA SING N N 27 FVW N CA SING N N 28 FVW CA C SING N N 29 FVW C O DOUB N N 30 FVW C OXT SING N N 31 FVW OBE H1 SING N N 32 FVW CAL H2 SING N N 33 FVW CAL H3 SING N N 34 FVW CAK H4 SING N N 35 FVW CAK H5 SING N N 36 FVW CAG H6 SING N N 37 FVW OBC H7 SING N N 38 FVW NAF H8 SING N N 39 FVW N H9 SING N N 40 FVW CA H10 SING N N 41 FVW OXT H11 SING N N 42 FVW CB H12 SING N N 43 FVW CB H13 SING N N 44 FVW CAD H14 SING N N 45 FVW CAD H15 SING N N 46 FVW CAM H16 SING N N 47 FVW CAM H17 SING N N 48 FVW CAY H18 SING N N 49 FVW CAY H19 SING N N 50 FVW CAY H20 SING N N 51 FVW CAS H21 SING N N 52 FVW CAT H22 SING N N 53 FVW CAW H23 SING N N 54 # 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 FVW InChI InChI 1.03 "InChI=1S/C18H23FN4O8/c1-23(10-5-7-13(19)20-9-10)14(24)4-2-3-11(16(27)28)21-18(31)22-12(17(29)30)6-8-15(25)26/h5,7,9,11-12H,2-4,6,8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)/t11-,12-/m0/s1" FVW InChIKey InChI 1.03 UUDMXDXHNXMSOT-RYUDHWBXSA-N FVW SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1" FVW SMILES CACTVS 3.385 "CN(C(=O)CCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1" FVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(nc1)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O" FVW SMILES "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(nc1)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O" # 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 FVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]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 FVW "Create component" 2018-08-01 RCSB FVW "Initial release" 2018-12-05 RCSB #