data_7EY
# 
_chem_comp.id                                    7EY 
_chem_comp.name                                  "3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-18 
_chem_comp.pdbx_modified_date                    2017-01-13 
_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                        330.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7EY 
_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        5M44 
_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 
7EY C4  C1  C 0 1 Y N N -3.768  18.076 -18.170 -2.451 2.176  -0.013 C4  7EY 1  
7EY C5  C2  C 0 1 Y N N -4.563  16.987 -18.325 -1.593 1.077  -0.013 C5  7EY 2  
7EY C6  C3  C 0 1 Y N N -5.172  16.492 -17.219 -0.198 1.332  0.011  C6  7EY 3  
7EY N1  N1  N 0 1 Y N N -4.991  17.049 -16.012 0.225  2.588  0.032  N1  7EY 4  
7EY N3  N2  N 0 1 Y N N -3.564  18.662 -16.982 -1.928 3.410  0.008  N3  7EY 5  
7EY OAB O1  O 0 1 N N N -8.980  13.377 -17.584 4.961  1.933  0.095  OAB 7EY 6  
7EY CAP C4  C 0 1 N N N -9.264  14.139 -16.631 4.979  0.725  0.082  CAP 7EY 7  
7EY OAC O2  O 0 1 N N N -10.300 14.835 -16.534 6.152  0.072  0.092  OAC 7EY 8  
7EY CAK C5  C 0 1 N N N -8.261  14.216 -15.471 3.686  -0.048 0.054  CAK 7EY 9  
7EY CAJ C6  C 0 1 N N N -7.246  15.337 -15.719 2.508  0.928  0.047  CAJ 7EY 10 
7EY SAN S1  S 0 1 N N N -6.250  15.070 -17.231 0.955  -0.001 0.013  SAN 7EY 11 
7EY C2  C7  C 0 1 Y N N -4.179  18.162 -15.848 -0.629 3.595  0.030  C2  7EY 12 
7EY SAO S2  S 0 1 Y N N -3.153  18.497 -19.624 -4.121 1.630  -0.036 SAO 7EY 13 
7EY CAI C8  C 0 1 Y N N -3.864  17.326 -20.490 -3.646 -0.057 -0.045 CAI 7EY 14 
7EY CAS C9  C 0 1 Y N N -4.595  16.600 -19.639 -2.320 -0.186 -0.038 CAS 7EY 15 
7EY CAR C10 C 0 1 Y N N -5.264  15.561 -20.148 -1.642 -1.504 -0.043 CAR 7EY 16 
7EY CAG C11 C 0 1 Y N N -6.477  15.741 -20.802 -2.024 -2.491 0.865  CAG 7EY 17 
7EY CAE C12 C 0 1 Y N N -7.148  14.643 -21.335 -1.388 -3.716 0.856  CAE 7EY 18 
7EY CAQ C13 C 0 1 Y N N -6.608  13.366 -21.227 -0.374 -3.965 -0.052 CAQ 7EY 19 
7EY CAA C14 C 0 1 N N N -7.283  12.273 -21.762 0.316  -5.305 -0.056 CAA 7EY 20 
7EY CAF C15 C 0 1 Y N N -5.392  13.184 -20.580 0.009  -2.990 -0.955 CAF 7EY 21 
7EY CAH C16 C 0 1 Y N N -4.721  14.282 -20.053 -0.623 -1.763 -0.958 CAH 7EY 22 
7EY H1  H1  H 0 1 N N N -10.846 14.699 -17.299 6.955  0.611  0.110  H1  7EY 23 
7EY H2  H2  H 0 1 N N N -8.803  14.418 -14.535 3.652  -0.666 -0.844 H2  7EY 24 
7EY H3  H3  H 0 1 N N N -7.729  13.257 -15.387 3.625  -0.686 0.936  H3  7EY 25 
7EY H4  H4  H 0 1 N N N -7.790  16.288 -15.820 2.543  1.546  0.944  H4  7EY 26 
7EY H5  H5  H 0 1 N N N -6.566  15.393 -14.856 2.570  1.565  -0.835 H5  7EY 27 
7EY H6  H6  H 0 1 N N N -4.034  18.617 -14.879 -0.246 4.605  0.048  H6  7EY 28 
7EY H7  H7  H 0 1 N N N -3.766  17.163 -21.553 -4.339 -0.885 -0.060 H7  7EY 29 
7EY H9  H9  H 0 1 N N N -6.899  16.731 -20.897 -2.815 -2.297 1.574  H9  7EY 30 
7EY H10 H10 H 0 1 N N N -8.094  14.784 -21.836 -1.683 -4.481 1.558  H10 7EY 31 
7EY H11 H11 H 0 1 N N N -6.964  12.118 -22.803 -0.208 -5.981 -0.732 H11 7EY 32 
7EY H12 H12 H 0 1 N N N -7.053  11.375 -21.170 1.346  -5.182 -0.392 H12 7EY 33 
7EY H13 H13 H 0 1 N N N -8.366  12.462 -21.735 0.309  -5.721 0.951  H13 7EY 34 
7EY H14 H14 H 0 1 N N N -4.970  12.194 -20.487 0.801  -3.190 -1.661 H14 7EY 35 
7EY H15 H15 H 0 1 N N N -3.768  14.141 -19.565 -0.326 -1.003 -1.666 H15 7EY 36 
# 
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 
7EY C4  C5  DOUB Y N 1  
7EY C4  N3  SING Y N 2  
7EY C4  SAO SING Y N 3  
7EY C5  C6  SING Y N 4  
7EY C5  CAS SING Y N 5  
7EY C6  N1  DOUB Y N 6  
7EY C6  SAN SING N N 7  
7EY N1  C2  SING Y N 8  
7EY N3  C2  DOUB Y N 9  
7EY OAB CAP DOUB N N 10 
7EY CAP OAC SING N N 11 
7EY CAP CAK SING N N 12 
7EY CAK CAJ SING N N 13 
7EY CAJ SAN SING N N 14 
7EY SAO CAI SING Y N 15 
7EY CAI CAS DOUB Y N 16 
7EY CAS CAR SING N N 17 
7EY CAR CAG DOUB Y N 18 
7EY CAR CAH SING Y N 19 
7EY CAG CAE SING Y N 20 
7EY CAE CAQ DOUB Y N 21 
7EY CAQ CAA SING N N 22 
7EY CAQ CAF SING Y N 23 
7EY CAF CAH DOUB Y N 24 
7EY OAC H1  SING N N 25 
7EY CAK H2  SING N N 26 
7EY CAK H3  SING N N 27 
7EY CAJ H4  SING N N 28 
7EY CAJ H5  SING N N 29 
7EY C2  H6  SING N N 30 
7EY CAI H7  SING N N 31 
7EY CAG H9  SING N N 32 
7EY CAE H10 SING N N 33 
7EY CAA H11 SING N N 34 
7EY CAA H12 SING N N 35 
7EY CAA H13 SING N N 36 
7EY CAF H14 SING N N 37 
7EY CAH H15 SING N N 38 
# 
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 
7EY InChI            InChI                1.03  "InChI=1S/C16H14N2O2S2/c1-10-2-4-11(5-3-10)12-8-22-16-14(12)15(17-9-18-16)21-7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)" 
7EY InChIKey         InChI                1.03  RAOULLCLLOGTDA-UHFFFAOYSA-N                                                                                              
7EY SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23"                                                                                    
7EY SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23"                                                                                    
7EY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)O"                                                                                    
7EY SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2csc3c2c(ncn3)SCCC(=O)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 
7EY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7EY "Create component" 2016-10-18 RCSB 
7EY "Initial release"  2017-01-18 RCSB 
# 
