data_DV8 # _chem_comp.id DV8 _chem_comp.name "~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-01 _chem_comp.pdbx_modified_date 2018-04-06 _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 462.652 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV8 _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 6FMK _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 DV8 CAA C1 C 0 1 N N N 10.551 55.660 96.527 -7.959 2.876 0.950 CAA DV8 1 DV8 CAT C2 C 0 1 N N N 11.607 55.668 95.418 -7.387 1.534 0.575 CAT DV8 2 DV8 OAD O1 O 0 1 N N N 12.083 56.733 95.025 -8.108 0.560 0.526 OAD DV8 3 DV8 NAR N1 N 0 1 N N N 11.934 54.450 94.942 -6.074 1.416 0.292 NAR DV8 4 DV8 CBB C3 C 0 1 N N S 12.928 54.259 93.867 -5.518 0.110 -0.073 CBB DV8 5 DV8 CAC C4 C 0 1 N N N 13.494 52.838 93.958 -5.712 -0.125 -1.572 CAC DV8 6 DV8 CAV C5 C 0 1 N N N 12.301 54.436 92.455 -4.047 0.082 0.254 CAV DV8 7 DV8 SAG S1 S 0 1 N N N 10.687 54.150 92.304 -3.321 1.402 0.788 SAG DV8 8 DV8 NBD N2 N 0 1 N N N 13.086 54.728 91.385 -3.344 -1.058 0.097 NBD DV8 9 DV8 CAO C6 C 0 1 N N N 14.554 55.025 91.415 -3.885 -2.342 -0.385 CAO DV8 10 DV8 CBA C7 C 0 1 N N R 14.763 55.995 90.281 -2.924 -3.415 0.184 CBA DV8 11 DV8 OAE O2 O 0 1 N N N 14.324 57.307 90.681 -3.240 -3.714 1.546 OAE DV8 12 DV8 CAN C8 C 0 1 N N N 13.862 55.458 89.197 -1.554 -2.696 0.075 CAN DV8 13 DV8 CBC C9 C 0 1 N N S 12.623 54.920 89.929 -1.910 -1.224 0.371 CBC DV8 14 DV8 CAU C10 C 0 1 N N N 12.176 53.753 89.256 -1.102 -0.313 -0.518 CAU DV8 15 DV8 SAF S2 S 0 1 N N N 12.726 52.257 89.790 -1.832 0.566 -1.637 SAF DV8 16 DV8 NAQ N3 N 0 1 N N N 11.360 53.901 88.176 0.236 -0.239 -0.369 NAQ DV8 17 DV8 CAM C11 C 0 1 N N N 10.864 52.767 87.379 1.021 0.646 -1.233 CAM DV8 18 DV8 CAX C12 C 0 1 Y N N 11.679 52.570 86.230 2.478 0.544 -0.865 CAX DV8 19 DV8 CAI C13 C 0 1 Y N N 12.456 53.582 85.643 3.282 -0.396 -1.487 CAI DV8 20 DV8 CAK C14 C 0 1 Y N N 13.239 53.322 84.514 4.617 -0.494 -1.155 CAK DV8 21 DV8 CAH C15 C 0 1 Y N N 11.710 51.300 85.633 3.009 1.393 0.089 CAH DV8 22 DV8 CAJ C16 C 0 1 Y N N 12.494 51.042 84.502 4.343 1.305 0.430 CAJ DV8 23 DV8 CAY C17 C 0 1 Y N N 13.264 52.056 83.917 5.157 0.356 -0.190 CAY DV8 24 DV8 CAZ C18 C 0 1 Y N N 14.030 51.840 82.828 6.588 0.256 0.171 CAZ DV8 25 DV8 SAS S3 S 0 1 Y N N 15.591 52.375 82.672 7.940 0.170 -0.956 SAS DV8 26 DV8 CAL C19 C 0 1 Y N N 15.845 51.766 81.163 9.038 0.088 0.351 CAL DV8 27 DV8 NAP N4 N 0 1 Y N N 14.718 51.154 80.778 8.402 0.125 1.475 NAP DV8 28 DV8 CAW C20 C 0 1 Y N N 13.719 51.195 81.682 7.092 0.220 1.423 CAW DV8 29 DV8 CAB C21 C 0 1 N N N 12.372 50.532 81.355 6.227 0.274 2.656 CAB DV8 30 DV8 H1 H1 H 0 1 N N N 10.346 56.692 96.846 -9.027 2.776 1.141 H1 DV8 31 DV8 H2 H2 H 0 1 N N N 9.625 55.203 96.148 -7.462 3.245 1.848 H2 DV8 32 DV8 H3 H3 H 0 1 N N N 10.923 55.078 97.383 -7.801 3.580 0.133 H3 DV8 33 DV8 H4 H4 H 0 1 N N N 11.486 53.645 95.332 -5.498 2.195 0.331 H4 DV8 34 DV8 H5 H5 H 0 1 N N N 13.749 54.982 93.984 -6.030 -0.672 0.487 H5 DV8 35 DV8 H6 H6 H 0 1 N N N 13.945 52.685 94.950 -5.200 0.657 -2.132 H6 DV8 36 DV8 H7 H7 H 0 1 N N N 12.683 52.110 93.808 -5.298 -1.096 -1.844 H7 DV8 37 DV8 H8 H8 H 0 1 N N N 14.260 52.698 93.181 -6.776 -0.104 -1.809 H8 DV8 38 DV8 H9 H9 H 0 1 N N N 15.140 54.108 91.256 -4.895 -2.495 -0.004 H9 DV8 39 DV8 H10 H10 H 0 1 N N N 14.839 55.481 92.375 -3.884 -2.369 -1.475 H10 DV8 40 DV8 H11 H11 H 0 1 N N N 15.813 55.995 89.953 -2.942 -4.318 -0.426 H11 DV8 41 DV8 H12 H12 H 0 1 N N N 14.896 57.638 91.363 -4.127 -4.075 1.674 H12 DV8 42 DV8 H13 H13 H 0 1 N N N 14.364 54.650 88.644 -0.852 -3.079 0.816 H13 DV8 43 DV8 H14 H14 H 0 1 N N N 13.579 56.260 88.499 -1.149 -2.800 -0.931 H14 DV8 44 DV8 H15 H15 H 0 1 N N N 11.841 55.693 89.909 -1.709 -0.997 1.418 H15 DV8 45 DV8 H16 H16 H 0 1 N N N 11.084 54.825 87.911 0.678 -0.772 0.309 H16 DV8 46 DV8 H17 H17 H 0 1 N N N 9.832 52.973 87.059 0.887 0.350 -2.274 H17 DV8 47 DV8 H18 H18 H 0 1 N N N 10.882 51.856 87.996 0.684 1.674 -1.102 H18 DV8 48 DV8 H19 H19 H 0 1 N N N 12.449 54.574 86.069 2.862 -1.054 -2.234 H19 DV8 49 DV8 H20 H20 H 0 1 N N N 13.838 54.116 84.093 5.243 -1.228 -1.641 H20 DV8 50 DV8 H21 H21 H 0 1 N N N 11.115 50.504 86.056 2.378 2.127 0.568 H21 DV8 51 DV8 H22 H22 H 0 1 N N N 12.505 50.050 84.076 4.756 1.969 1.175 H22 DV8 52 DV8 H23 H23 H 0 1 N N N 16.756 51.846 80.588 10.111 0.016 0.252 H23 DV8 53 DV8 H24 H24 H 0 1 N N N 12.418 50.083 80.352 6.015 1.313 2.906 H24 DV8 54 DV8 H25 H25 H 0 1 N N N 12.159 49.749 82.098 5.291 -0.252 2.466 H25 DV8 55 DV8 H26 H26 H 0 1 N N N 11.575 51.289 81.382 6.748 -0.201 3.487 H26 DV8 56 # 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 DV8 NAP CAL DOUB Y N 1 DV8 NAP CAW SING Y N 2 DV8 CAL SAS SING Y N 3 DV8 CAB CAW SING N N 4 DV8 CAW CAZ DOUB Y N 5 DV8 SAS CAZ SING Y N 6 DV8 CAZ CAY SING N N 7 DV8 CAY CAJ DOUB Y N 8 DV8 CAY CAK SING Y N 9 DV8 CAJ CAH SING Y N 10 DV8 CAK CAI DOUB Y N 11 DV8 CAH CAX DOUB Y N 12 DV8 CAI CAX SING Y N 13 DV8 CAX CAM SING N N 14 DV8 CAM NAQ SING N N 15 DV8 NAQ CAU SING N N 16 DV8 CAN CBC SING N N 17 DV8 CAN CBA SING N N 18 DV8 CAU SAF DOUB N N 19 DV8 CAU CBC SING N N 20 DV8 CBC NBD SING N N 21 DV8 CBA OAE SING N N 22 DV8 CBA CAO SING N N 23 DV8 NBD CAO SING N N 24 DV8 NBD CAV SING N N 25 DV8 SAG CAV DOUB N N 26 DV8 CAV CBB SING N N 27 DV8 CBB CAC SING N N 28 DV8 CBB NAR SING N N 29 DV8 NAR CAT SING N N 30 DV8 OAD CAT DOUB N N 31 DV8 CAT CAA SING N N 32 DV8 CAA H1 SING N N 33 DV8 CAA H2 SING N N 34 DV8 CAA H3 SING N N 35 DV8 NAR H4 SING N N 36 DV8 CBB H5 SING N N 37 DV8 CAC H6 SING N N 38 DV8 CAC H7 SING N N 39 DV8 CAC H8 SING N N 40 DV8 CAO H9 SING N N 41 DV8 CAO H10 SING N N 42 DV8 CBA H11 SING N N 43 DV8 OAE H12 SING N N 44 DV8 CAN H13 SING N N 45 DV8 CAN H14 SING N N 46 DV8 CBC H15 SING N N 47 DV8 NAQ H16 SING N N 48 DV8 CAM H17 SING N N 49 DV8 CAM H18 SING N N 50 DV8 CAI H19 SING N N 51 DV8 CAK H20 SING N N 52 DV8 CAH H21 SING N N 53 DV8 CAJ H22 SING N N 54 DV8 CAL H23 SING N N 55 DV8 CAB H24 SING N N 56 DV8 CAB H25 SING N N 57 DV8 CAB H26 SING N N 58 # 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 DV8 InChI InChI 1.03 "InChI=1S/C21H26N4O2S3/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1" DV8 InChIKey InChI 1.03 NPFDMJWSPHYAKU-VHSSKADRSA-N DV8 SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc2ccc(cc2)c3scnc3C" DV8 SMILES CACTVS 3.385 "C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)c3scnc3C" DV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=S)[C@H](C)NC(=O)C)O" DV8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=S)C3CC(CN3C(=S)C(C)NC(=O)C)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 DV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DV8 "Create component" 2018-02-01 EBI DV8 "Initial release" 2018-04-11 RCSB #