data_NVF
# 
_chem_comp.id                                    NVF 
_chem_comp.name                                  "1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-11 
_chem_comp.pdbx_modified_date                    2022-09-30 
_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                        318.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NVF 
_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        7UN4 
_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 
NVF C13 C1  C 0 1 N N N -34.611 27.919 -34.277 3.082  -2.368 0.307  C13 NVF 1  
NVF C15 C2  C 0 1 Y N N -32.407 26.520 -34.485 4.443  -0.352 -0.207 C15 NVF 2  
NVF C17 C3  C 0 1 Y N N -30.823 24.483 -33.812 5.067  2.021  0.190  C17 NVF 3  
NVF C20 C4  C 0 1 Y N N -33.708 26.468 -32.381 2.008  -0.090 0.093  C20 NVF 4  
NVF C01 C5  C 0 1 N N N -30.783 23.129 -29.781 -6.827 0.678  -0.100 C01 NVF 5  
NVF C02 C6  C 0 1 N N N -31.178 23.132 -28.276 -5.609 -0.246 -0.032 C02 NVF 6  
NVF C03 C7  C 0 1 N N N -31.701 21.727 -27.895 -5.661 -1.065 1.259  C03 NVF 7  
NVF C04 C8  C 0 1 N N N -29.934 23.463 -27.432 -5.617 -1.190 -1.236 C04 NVF 8  
NVF C05 C9  C 0 1 N N N -32.257 24.200 -27.960 -4.350 0.582  -0.052 C05 NVF 9  
NVF C07 C10 C 0 1 N N N -33.739 24.117 -28.327 -3.004 -0.093 0.006  C07 NVF 10 
NVF C09 C11 C 0 1 Y N N -34.708 26.436 -30.225 -0.276 0.123  0.044  C09 NVF 11 
NVF C11 C12 C 0 1 Y N N -35.645 27.830 -31.891 0.602  -2.012 0.182  C11 NVF 12 
NVF C12 C13 C 0 1 Y N N -34.651 27.398 -32.830 1.878  -1.479 0.191  C12 NVF 13 
NVF C14 C14 C 0 1 N N N -33.217 27.678 -35.004 4.268  -1.828 -0.490 C14 NVF 14 
NVF C18 C15 C 0 1 Y N N -31.790 24.842 -32.859 3.757  1.802  0.258  C18 NVF 15 
NVF C19 C16 C 0 1 Y N N -32.652 25.952 -33.229 3.386  0.474  0.047  C19 NVF 16 
NVF N10 N1  N 0 1 Y N N -35.651 27.334 -30.599 -0.436 -1.192 0.107  N10 NVF 17 
NVF N21 N2  N 0 1 Y N N -33.730 25.982 -31.078 0.931  0.676  0.037  N21 NVF 18 
NVF O06 O1  O 0 1 N N N -31.860 25.222 -27.342 -4.419 1.786  -0.113 O06 NVF 19 
NVF S08 S1  S 0 1 N N N -34.700 25.755 -28.497 -1.698 1.160  -0.034 S08 NVF 20 
NVF S16 S2  S 0 1 Y N N -31.039 25.580 -35.166 5.905  0.516  -0.158 S16 NVF 21 
NVF H1  H1  H 0 1 N N N -34.813 29.000 -34.263 3.365  -2.445 1.356  H1  NVF 22 
NVF H2  H2  H 0 1 N N N -35.396 27.407 -34.853 2.828  -3.360 -0.066 H2  NVF 23 
NVF H3  H3  H 0 1 N N N -30.093 23.691 -33.729 5.544  2.980  0.327  H3  NVF 24 
NVF H4  H4  H 0 1 N N N -30.018 22.359 -29.958 -6.790 1.261  -1.020 H4  NVF 25 
NVF H5  H5  H 0 1 N N N -31.671 22.911 -30.393 -7.738 0.079  -0.086 H5  NVF 26 
NVF H6  H6  H 0 1 N N N -30.381 24.115 -30.056 -6.821 1.350  0.757  H6  NVF 27 
NVF H7  H7  H 0 1 N N N -31.984 21.716 -26.832 -6.572 -1.663 1.273  H7  NVF 28 
NVF H8  H8  H 0 1 N N N -32.580 21.484 -28.511 -4.793 -1.723 1.307  H8  NVF 29 
NVF H9  H9  H 0 1 N N N -30.912 20.982 -28.072 -5.656 -0.392 2.116  H9  NVF 30 
NVF H10 H10 H 0 1 N N N -30.204 23.467 -26.366 -5.580 -0.606 -2.156 H10 NVF 31 
NVF H11 H11 H 0 1 N N N -29.158 22.704 -27.610 -4.749 -1.848 -1.188 H11 NVF 32 
NVF H12 H12 H 0 1 N N N -29.551 24.454 -27.717 -6.528 -1.788 -1.222 H12 NVF 33 
NVF H13 H13 H 0 1 N N N -34.238 23.522 -27.548 -2.926 -0.670 0.928  H13 NVF 34 
NVF H14 H14 H 0 1 N N N -33.810 23.592 -29.291 -2.894 -0.759 -0.850 H14 NVF 35 
NVF H15 H15 H 0 1 N N N -36.394 28.547 -32.194 0.454  -3.080 0.236  H15 NVF 36 
NVF H16 H16 H 0 1 N N N -32.614 28.591 -34.891 5.173  -2.362 -0.199 H16 NVF 37 
NVF H17 H17 H 0 1 N N N -33.417 27.500 -36.071 4.087  -1.974 -1.554 H17 NVF 38 
NVF H18 H18 H 0 1 N N N -31.887 24.328 -31.914 3.041  2.586  0.459  H18 NVF 39 
# 
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 
NVF S16 C15 SING Y N 1  
NVF S16 C17 SING Y N 2  
NVF C14 C15 SING N N 3  
NVF C14 C13 SING N N 4  
NVF C15 C19 DOUB Y N 5  
NVF C13 C12 SING N N 6  
NVF C17 C18 DOUB Y N 7  
NVF C19 C18 SING Y N 8  
NVF C19 C20 SING N N 9  
NVF C12 C20 DOUB Y N 10 
NVF C12 C11 SING Y N 11 
NVF C20 N21 SING Y N 12 
NVF C11 N10 DOUB Y N 13 
NVF N21 C09 DOUB Y N 14 
NVF N10 C09 SING Y N 15 
NVF C09 S08 SING N N 16 
NVF C01 C02 SING N N 17 
NVF S08 C07 SING N N 18 
NVF C07 C05 SING N N 19 
NVF C02 C05 SING N N 20 
NVF C02 C03 SING N N 21 
NVF C02 C04 SING N N 22 
NVF C05 O06 DOUB N N 23 
NVF C13 H1  SING N N 24 
NVF C13 H2  SING N N 25 
NVF C17 H3  SING N N 26 
NVF C01 H4  SING N N 27 
NVF C01 H5  SING N N 28 
NVF C01 H6  SING N N 29 
NVF C03 H7  SING N N 30 
NVF C03 H8  SING N N 31 
NVF C03 H9  SING N N 32 
NVF C04 H10 SING N N 33 
NVF C04 H11 SING N N 34 
NVF C04 H12 SING N N 35 
NVF C07 H13 SING N N 36 
NVF C07 H14 SING N N 37 
NVF C11 H15 SING N N 38 
NVF C14 H16 SING N N 39 
NVF C14 H17 SING N N 40 
NVF C18 H18 SING N N 41 
# 
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 
NVF SMILES           ACDLabs              12.01 "CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1"                                                                       
NVF InChI            InChI                1.03  "InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3" 
NVF InChIKey         InChI                1.03  YAJIYFCAESQMRI-UHFFFAOYSA-N                                                                                
NVF SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1"                                                                       
NVF SMILES           CACTVS               3.385 "CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1"                                                                       
NVF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2"                                                                    
NVF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)CSc1ncc2c(n1)-c3ccsc3CC2"                                                                    
# 
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 
NVF "SYSTEMATIC NAME" ACDLabs              12.01 "1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one" 
NVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethyl-butan-2-one"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NVF "Create component" 2022-04-11 RCSB 
NVF "Initial release"  2022-10-05 RCSB 
# 
