data_VHT # _chem_comp.id VHT _chem_comp.name "methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F2 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-07-28 _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 418.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VHT _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 5MMA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VHT FAG F1 F 0 1 N N N -37.670 36.664 -19.512 -3.127 1.142 -0.502 FAG VHT 1 VHT CAW C1 C 0 1 Y N N -38.516 36.944 -20.495 -3.720 -0.071 -0.440 CAW VHT 2 VHT CAM C2 C 0 1 Y N N -39.675 37.659 -20.224 -4.738 -0.389 -1.323 CAM VHT 3 VHT CAV C3 C 0 1 Y N N -40.563 37.950 -21.253 -5.344 -1.632 -1.258 CAV VHT 4 VHT FAF F2 F 0 1 N N N -41.690 38.643 -20.995 -6.337 -1.944 -2.119 FAF VHT 5 VHT CAJ C4 C 0 1 Y N N -40.292 37.529 -22.552 -4.933 -2.554 -0.311 CAJ VHT 6 VHT CAK C5 C 0 1 Y N N -39.129 36.815 -22.822 -3.917 -2.235 0.570 CAK VHT 7 VHT CAX C6 C 0 1 Y N N -38.243 36.515 -21.794 -3.307 -0.997 0.503 CAX VHT 8 VHT CAO C7 C 0 1 N N N -37.083 35.801 -22.080 -2.199 -0.650 1.464 CAO VHT 9 VHT NAQ N1 N 0 1 N N N -36.905 34.651 -21.180 -0.912 -0.704 0.767 NAQ VHT 10 VHT CAU C8 C 0 1 N N N -37.093 33.390 -21.608 0.227 -0.428 1.432 CAU VHT 11 VHT OAC O1 O 0 1 N N N -37.393 33.117 -22.763 0.180 -0.045 2.586 OAC VHT 12 VHT CAZ C9 C 0 1 N N N -36.856 32.380 -20.676 1.523 -0.591 0.766 CAZ VHT 13 VHT CBA C10 C 0 1 N N N -36.372 32.685 -19.405 2.251 -1.799 0.904 CBA VHT 14 VHT OAD O2 O 0 1 N N N -36.162 33.852 -19.078 1.787 -2.697 1.582 OAD VHT 15 VHT NBD N2 N 0 1 N N N -36.134 31.705 -18.515 3.440 -1.978 0.306 NBD VHT 16 VHT OAE O3 O 0 1 N N N -35.665 32.032 -17.267 4.120 -3.208 0.482 OAE VHT 17 VHT CBC C11 C 0 1 Y N N -36.343 30.410 -18.806 4.017 -1.000 -0.473 CBC VHT 18 VHT NAP N3 N 0 1 Y N N -36.079 29.485 -17.868 5.192 -1.207 -1.052 NAP VHT 19 VHT CAI C12 C 0 1 Y N N -36.277 28.124 -18.122 5.766 -0.290 -1.802 CAI VHT 20 VHT CAH C13 C 0 1 Y N N -36.751 27.721 -19.364 5.170 0.941 -2.027 CAH VHT 21 VHT CAL C14 C 0 1 Y N N -37.016 28.681 -20.334 3.944 1.217 -1.451 CAL VHT 22 VHT CBB C15 C 0 1 Y N N -36.818 30.033 -20.058 3.353 0.228 -0.658 CBB VHT 23 VHT CAY C16 C 0 1 N N N -37.061 31.040 -20.994 2.050 0.444 -0.019 CAY VHT 24 VHT N N4 N 0 1 N N N -37.546 30.725 -22.203 1.372 1.622 -0.179 N VHT 25 VHT CA C17 C 0 1 N N N -38.957 30.290 -22.331 0.147 1.872 0.583 CA VHT 26 VHT C C18 C 0 1 N N N -39.605 30.587 -23.684 -0.324 3.281 0.329 C VHT 27 VHT O O4 O 0 1 N N N -40.404 29.794 -24.176 0.300 4.002 -0.413 O VHT 28 VHT OAS O5 O 0 1 N N N -39.276 31.773 -24.252 -1.437 3.734 0.928 OAS VHT 29 VHT CAA C19 C 0 1 N N N -40.464 32.376 -24.767 -1.831 5.101 0.637 CAA VHT 30 VHT H1 H1 H 0 1 N N N -39.886 37.988 -19.217 -5.058 0.331 -2.061 H1 VHT 31 VHT H2 H2 H 0 1 N N N -40.984 37.756 -23.349 -5.406 -3.524 -0.261 H2 VHT 32 VHT H3 H3 H 0 1 N N N -38.915 36.494 -23.831 -3.597 -2.955 1.309 H3 VHT 33 VHT H4 H4 H 0 1 N N N -37.138 35.435 -23.116 -2.359 0.355 1.855 H4 VHT 34 VHT H5 H5 H 0 1 N N N -36.218 36.472 -21.973 -2.196 -1.363 2.288 H5 VHT 35 VHT H6 H6 H 0 1 N N N -36.638 34.810 -20.229 -0.880 -0.938 -0.174 H6 VHT 36 VHT H7 H7 H 0 1 N N N -35.567 32.975 -17.202 3.650 -3.841 1.042 H7 VHT 37 VHT H8 H8 H 0 1 N N N -36.063 27.391 -17.358 6.724 -0.502 -2.253 H8 VHT 38 VHT H9 H9 H 0 1 N N N -36.912 26.674 -19.574 5.660 1.678 -2.646 H9 VHT 39 VHT H10 H10 H 0 1 N N N -37.377 28.378 -21.306 3.457 2.168 -1.609 H10 VHT 40 VHT H11 H11 H 0 1 N N N -36.979 29.983 -22.560 1.704 2.292 -0.798 H11 VHT 41 VHT H12 H12 H 0 1 N N N -39.543 30.800 -21.553 -0.625 1.169 0.271 H12 VHT 42 VHT H13 H13 H 0 1 N N N -38.995 29.203 -22.166 0.348 1.742 1.647 H13 VHT 43 VHT H14 H14 H 0 1 N N N -40.214 33.341 -25.232 -1.036 5.782 0.942 H14 VHT 44 VHT H15 H15 H 0 1 N N N -40.915 31.712 -25.519 -2.010 5.208 -0.433 H15 VHT 45 VHT H16 H16 H 0 1 N N N -41.178 32.539 -23.946 -2.744 5.340 1.183 H16 VHT 46 # 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 VHT CAA OAS SING N N 1 VHT OAS C SING N N 2 VHT O C DOUB N N 3 VHT C CA SING N N 4 VHT CAK CAJ DOUB Y N 5 VHT CAK CAX SING Y N 6 VHT OAC CAU DOUB N N 7 VHT CAJ CAV SING Y N 8 VHT CA N SING N N 9 VHT N CAY SING N N 10 VHT CAO CAX SING N N 11 VHT CAO NAQ SING N N 12 VHT CAX CAW DOUB Y N 13 VHT CAU NAQ SING N N 14 VHT CAU CAZ SING N N 15 VHT CAV FAF SING N N 16 VHT CAV CAM DOUB Y N 17 VHT CAY CAZ DOUB N N 18 VHT CAY CBB SING N N 19 VHT CAZ CBA SING N N 20 VHT CAW CAM SING Y N 21 VHT CAW FAG SING N N 22 VHT CAL CBB DOUB Y N 23 VHT CAL CAH SING Y N 24 VHT CBB CBC SING Y N 25 VHT CBA OAD DOUB N N 26 VHT CBA NBD SING N N 27 VHT CAH CAI DOUB Y N 28 VHT CBC NBD SING N N 29 VHT CBC NAP DOUB Y N 30 VHT NBD OAE SING N N 31 VHT CAI NAP SING Y N 32 VHT CAM H1 SING N N 33 VHT CAJ H2 SING N N 34 VHT CAK H3 SING N N 35 VHT CAO H4 SING N N 36 VHT CAO H5 SING N N 37 VHT NAQ H6 SING N N 38 VHT OAE H7 SING N N 39 VHT CAI H8 SING N N 40 VHT CAH H9 SING N N 41 VHT CAL H10 SING N N 42 VHT N H11 SING N N 43 VHT CA H12 SING N N 44 VHT CA H13 SING N N 45 VHT CAA H14 SING N N 46 VHT CAA H15 SING N N 47 VHT CAA H16 SING N N 48 # 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 VHT InChI InChI 1.03 "InChI=1S/C19H16F2N4O5/c1-30-14(26)9-23-16-12-3-2-6-22-17(12)25(29)19(28)15(16)18(27)24-8-10-4-5-11(20)7-13(10)21/h2-7,23,29H,8-9H2,1H3,(H,24,27)" VHT InChIKey InChI 1.03 DPDVGSIUVKMEDW-UHFFFAOYSA-N VHT SMILES_CANONICAL CACTVS 3.385 "COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13" VHT SMILES CACTVS 3.385 "COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13" VHT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)F" VHT SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)CNC1=C(C(=O)N(c2c1cccn2)O)C(=O)NCc3ccc(cc3F)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 VHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VHT "Create component" 2016-12-09 EBI VHT "Initial release" 2017-08-02 RCSB #