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 
# 
