data_DV2 # _chem_comp.id DV2 _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-oxidanylidene-propan-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N4 O3 S2" _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 446.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DV2 _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 6FMI _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 DV2 CAA C1 C 0 1 N N N -17.629 75.740 396.298 8.142 2.889 -0.999 CAA DV2 1 DV2 CAT C2 C 0 1 N N N -16.877 76.522 397.380 7.551 1.553 -0.628 CAT DV2 2 DV2 OAD O1 O 0 1 N N N -15.753 76.166 397.739 8.262 0.573 -0.561 OAD DV2 3 DV2 N N1 N 0 1 N N N -17.543 77.583 397.873 6.232 1.447 -0.372 N DV2 4 DV2 CA C3 C 0 1 N N S -16.980 78.454 398.921 5.658 0.149 -0.012 CA DV2 5 DV2 CB C4 C 0 1 N N N -17.608 79.846 398.811 5.819 -0.080 1.492 CB DV2 6 DV2 C C5 C 0 1 N N N -17.293 77.891 400.325 4.194 0.131 -0.369 C DV2 7 DV2 O O2 O 0 1 N N N -18.254 77.137 400.486 3.680 1.106 -0.874 O DV2 8 DV2 NBD N2 N 0 1 N N N -16.534 78.335 401.353 3.454 -0.970 -0.126 NBD DV2 9 DV2 CAO C6 C 0 1 N N N -15.327 79.228 401.335 3.946 -2.217 0.487 CAO DV2 10 DV2 CBA C7 C 0 1 N N R -14.518 78.807 402.540 2.970 -3.314 -0.007 CBA DV2 11 DV2 OAF O3 O 0 1 N N N -13.780 77.611 402.247 3.309 -3.746 -1.326 OAF DV2 12 DV2 CAN C8 C 0 1 N N N -15.567 78.510 403.573 1.618 -2.552 -0.002 CAN DV2 13 DV2 CBC C9 C 0 1 N N S -16.728 77.879 402.786 2.023 -1.123 -0.423 CBC DV2 14 DV2 CAV C10 C 0 1 N N N -17.936 78.247 403.427 1.226 -0.111 0.360 CAV DV2 15 DV2 SAG S1 S 0 1 N N N -18.884 79.524 402.819 1.973 0.916 1.332 SAG DV2 16 DV2 NAQ N3 N 0 1 N N N -18.205 77.597 404.579 -0.116 -0.071 0.240 NAQ DV2 17 DV2 CAM C11 C 0 1 N N N -19.371 77.811 405.426 -0.890 0.913 1.000 CAM DV2 18 DV2 CAX C12 C 0 1 Y N N -19.024 78.646 406.527 -2.355 0.748 0.690 CAX DV2 19 DV2 CAI C13 C 0 1 Y N N -19.971 79.543 407.054 -3.129 -0.109 1.453 CAI DV2 20 DV2 CAK C14 C 0 1 Y N N -19.663 80.370 408.142 -4.471 -0.264 1.173 CAK DV2 21 DV2 CAH C15 C 0 1 Y N N -17.762 78.601 407.144 -2.923 1.458 -0.354 CAH DV2 22 DV2 CAJ C16 C 0 1 Y N N -17.461 79.428 408.229 -4.264 1.312 -0.643 CAJ DV2 23 DV2 CAY C17 C 0 1 Y N N -18.400 80.321 408.746 -5.048 0.445 0.119 CAY DV2 24 DV2 CAZ C18 C 0 1 Y N N -18.080 81.089 409.806 -6.486 0.283 -0.186 CAZ DV2 25 DV2 SAS S2 S 0 1 Y N N -16.720 82.055 409.953 -7.639 1.583 -0.476 SAS DV2 26 DV2 CAL C19 C 0 1 Y N N -17.065 82.601 411.482 -8.887 0.438 -0.709 CAL DV2 27 DV2 NAP N4 N 0 1 Y N N -18.212 82.024 411.868 -8.428 -0.761 -0.571 NAP DV2 28 DV2 CAW C20 C 0 1 Y N N -18.765 81.193 410.960 -7.149 -0.889 -0.297 CAW DV2 29 DV2 CAB C21 C 0 1 N N N -20.084 80.464 411.272 -6.480 -2.227 -0.118 CAB DV2 30 DV2 H1 H1 H 0 1 N N N -17.011 74.895 395.959 9.213 2.779 -1.168 H1 DV2 31 DV2 H2 H2 H 0 1 N N N -18.575 75.360 396.711 7.666 3.257 -1.909 H2 DV2 32 DV2 H3 H3 H 0 1 N N N -17.841 76.404 395.447 7.973 3.599 -0.189 H3 DV2 33 DV2 H4 H4 H 0 1 N N N -18.454 77.788 397.515 5.663 2.231 -0.427 H4 DV2 34 DV2 H5 H5 H 0 1 N N N -15.890 78.536 398.800 6.174 -0.641 -0.557 H5 DV2 35 DV2 H6 H6 H 0 1 N N N -17.191 80.500 399.591 6.878 -0.067 1.750 H6 DV2 36 DV2 H7 H7 H 0 1 N N N -17.387 80.271 397.821 5.302 0.709 2.037 H7 DV2 37 DV2 H8 H8 H 0 1 N N N -18.697 79.768 398.942 5.391 -1.046 1.760 H8 DV2 38 DV2 H9 H9 H 0 1 N N N -14.750 79.081 400.410 4.960 -2.432 0.148 H9 DV2 39 DV2 H10 H10 H 0 1 N N N -15.625 80.284 401.418 3.916 -2.144 1.574 H10 DV2 40 DV2 H11 H11 H 0 1 N N N -13.860 79.624 402.873 2.946 -4.156 0.684 H11 DV2 41 DV2 H12 H12 H 0 1 N N N -13.275 77.355 403.010 4.189 -4.141 -1.396 H12 DV2 42 DV2 H13 H13 H 0 1 N N N -15.181 77.806 404.325 0.927 -2.988 -0.724 H13 DV2 43 DV2 H14 H14 H 0 1 N N N -15.894 79.435 404.070 1.180 -2.550 0.996 H14 DV2 44 DV2 H15 H15 H 0 1 N N N -16.609 76.786 402.820 1.849 -0.987 -1.490 H15 DV2 45 DV2 H16 H16 H 0 1 N N N -17.545 76.907 404.878 -0.569 -0.694 -0.350 H16 DV2 46 DV2 H17 H17 H 0 1 N N N -20.165 78.294 404.838 -0.725 0.759 2.067 H17 DV2 47 DV2 H18 H18 H 0 1 N N N -19.731 76.842 405.802 -0.571 1.918 0.724 H18 DV2 48 DV2 H19 H19 H 0 1 N N N -20.955 79.595 406.611 -2.681 -0.657 2.268 H19 DV2 49 DV2 H20 H20 H 0 1 N N N -20.409 81.054 408.520 -5.074 -0.934 1.769 H20 DV2 50 DV2 H21 H21 H 0 1 N N N -17.013 77.916 406.774 -2.314 2.128 -0.943 H21 DV2 51 DV2 H22 H22 H 0 1 N N N -16.480 79.375 408.677 -4.705 1.866 -1.457 H22 DV2 52 DV2 H23 H23 H 0 1 N N N -16.473 83.295 412.061 -9.914 0.683 -0.938 H23 DV2 53 DV2 H24 H24 H 0 1 N N N -20.428 80.742 412.279 -6.452 -2.480 0.942 H24 DV2 54 DV2 H25 H25 H 0 1 N N N -20.846 80.752 410.532 -7.042 -2.989 -0.658 H25 DV2 55 DV2 H26 H26 H 0 1 N N N -19.921 79.377 411.227 -5.463 -2.181 -0.507 H26 DV2 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 DV2 CAA CAT SING N N 1 DV2 CAT OAD DOUB N N 2 DV2 CAT N SING N N 3 DV2 N CA SING N N 4 DV2 CB CA SING N N 5 DV2 CA C SING N N 6 DV2 C O DOUB N N 7 DV2 C NBD SING N N 8 DV2 CAO NBD SING N N 9 DV2 CAO CBA SING N N 10 DV2 NBD CBC SING N N 11 DV2 OAF CBA SING N N 12 DV2 CBA CAN SING N N 13 DV2 CBC CAV SING N N 14 DV2 CBC CAN SING N N 15 DV2 SAG CAV DOUB N N 16 DV2 CAV NAQ SING N N 17 DV2 NAQ CAM SING N N 18 DV2 CAM CAX SING N N 19 DV2 CAX CAI DOUB Y N 20 DV2 CAX CAH SING Y N 21 DV2 CAI CAK SING Y N 22 DV2 CAH CAJ DOUB Y N 23 DV2 CAK CAY DOUB Y N 24 DV2 CAJ CAY SING Y N 25 DV2 CAY CAZ SING N N 26 DV2 CAZ SAS SING Y N 27 DV2 CAZ CAW DOUB Y N 28 DV2 SAS CAL SING Y N 29 DV2 CAW CAB SING N N 30 DV2 CAW NAP SING Y N 31 DV2 CAL NAP DOUB Y N 32 DV2 CAA H1 SING N N 33 DV2 CAA H2 SING N N 34 DV2 CAA H3 SING N N 35 DV2 N H4 SING N N 36 DV2 CA H5 SING N N 37 DV2 CB H6 SING N N 38 DV2 CB H7 SING N N 39 DV2 CB H8 SING N N 40 DV2 CAO H9 SING N N 41 DV2 CAO H10 SING N N 42 DV2 CBA H11 SING N N 43 DV2 OAF H12 SING N N 44 DV2 CAN H13 SING N N 45 DV2 CAN H14 SING N N 46 DV2 CBC H15 SING N N 47 DV2 NAQ H16 SING N N 48 DV2 CAM H17 SING N N 49 DV2 CAM H18 SING N N 50 DV2 CAI H19 SING N N 51 DV2 CAK H20 SING N N 52 DV2 CAH H21 SING N N 53 DV2 CAJ H22 SING N N 54 DV2 CAL H23 SING N N 55 DV2 CAB H24 SING N N 56 DV2 CAB H25 SING N N 57 DV2 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 DV2 InChI InChI 1.03 "InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(29)18-8-17(27)10-25(18)21(28)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,29)(H,24,26)/t13-,17+,18-/m0/s1" DV2 InChIKey InChI 1.03 XGBXEQHIGHVMKO-VHSSKADRSA-N DV2 SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc2ccc(cc2)c3scnc3C" DV2 SMILES CACTVS 3.385 "C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=S)NCc2ccc(cc2)c3scnc3C" DV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O" DV2 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=S)C3CC(CN3C(=O)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 DV2 "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-oxidanylidene-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 DV2 "Create component" 2018-02-01 EBI DV2 "Initial release" 2018-04-11 RCSB #