data_WY1
# 
_chem_comp.id                                    WY1 
_chem_comp.name                                  "2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-02 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        323.798 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WY1 
_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        4BCR 
_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 
WY1 CAB  CAB  C  0 1 N N N -13.211 -9.833  54.431 4.850  1.214  0.838  CAB  WY1 1  
WY1 CAR  CAR  C  0 1 Y N N -14.073 -11.134 54.310 4.191  0.004  0.228  CAR  WY1 2  
WY1 CAP  CAP  C  0 1 Y N N -15.452 -11.106 54.496 4.887  -1.185 0.128  CAP  WY1 3  
WY1 CAA  CAA  C  0 1 N N N -16.168 -9.845  54.813 6.306  -1.272 0.629  CAA  WY1 4  
WY1 CAG  CAG  C  0 1 Y N N -16.205 -12.279 54.392 4.283  -2.296 -0.431 CAG  WY1 5  
WY1 CAF  CAF  C  0 1 Y N N -15.582 -13.490 54.092 2.981  -2.221 -0.892 CAF  WY1 6  
WY1 CAH  CAH  C  0 1 Y N N -14.195 -13.517 53.909 2.280  -1.035 -0.796 CAH  WY1 7  
WY1 CAT  CAT  C  0 1 Y N N -13.442 -12.353 54.012 2.882  0.081  -0.228 CAT  WY1 8  
WY1 NAM  NAM  N  0 1 N N N -11.999 -12.427 53.819 2.172  1.281  -0.123 NAM  WY1 9  
WY1 C4   C4   C  0 1 Y N N -11.387 -12.390 52.431 0.786  1.267  -0.089 C4   WY1 10 
WY1 N3   N3   N  0 1 Y N N -10.056 -12.203 52.242 0.126  0.115  -0.024 N3   WY1 11 
WY1 C5   C5   C  0 1 Y N N -12.235 -12.562 51.355 0.065  2.462  -0.116 C5   WY1 12 
WY1 C6   C6   C  0 1 Y N N -11.692 -12.534 50.078 -1.316 2.399  -0.080 C6   WY1 13 
WY1 CL6  CL6  CL 0 0 N N N -12.733 -12.737 48.683 -2.261 3.855  -0.112 CL6  WY1 14 
WY1 N1   N1   N  0 1 Y N N -10.372 -12.344 49.944 -1.910 1.215  -0.021 N1   WY1 15 
WY1 C2   C2   C  0 1 Y N N -9.574  -12.187 51.009 -1.199 0.097  0.009  C2   WY1 16 
WY1 SAN  SAN  S  0 1 N N N -7.812  -11.931 50.713 -2.036 -1.451 0.094  SAN  WY1 17 
WY1 CAJ  CAJ  C  0 1 N N N -7.233  -12.877 49.315 -3.753 -0.880 0.112  CAJ  WY1 18 
WY1 CAO  CAO  C  0 1 N N N -5.971  -12.494 48.674 -4.677 -2.068 0.185  CAO  WY1 19 
WY1 OAC  OAC  O  0 1 N N N -5.057  -11.882 49.343 -4.221 -3.186 0.221  OAC  WY1 20 
WY1 OAD  OAD  O  0 1 N N N -5.771  -12.793 47.378 -6.006 -1.884 0.210  OAD  WY1 21 
WY1 HAB1 HAB1 H  0 0 N N N -12.877 -9.709  55.472 5.353  1.786  0.058  HAB1 WY1 22 
WY1 HAB2 HAB2 H  0 0 N N N -12.334 -9.912  53.772 4.094  1.838  1.315  HAB2 WY1 23 
WY1 HAB3 HAB3 H  0 0 N N N -13.816 -8.964  54.134 5.579  0.895  1.582  HAB3 WY1 24 
WY1 HAA1 HAA1 H  0 0 N N N -16.480 -9.355  53.879 6.303  -1.572 1.676  HAA1 WY1 25 
WY1 HAA2 HAA2 H  0 0 N N N -17.055 -10.071 55.422 6.854  -2.007 0.041  HAA2 WY1 26 
WY1 HAA3 HAA3 H  0 0 N N N -15.499 -9.175  55.373 6.785  -0.298 0.531  HAA3 WY1 27 
WY1 HAG  HAG  H  0 1 N N N -17.274 -12.247 54.545 4.829  -3.225 -0.509 HAG  WY1 28 
WY1 HAF  HAF  H  0 1 N N N -16.163 -14.396 54.002 2.512  -3.091 -1.328 HAF  WY1 29 
WY1 HAH  HAH  H  0 1 N N N -13.704 -14.453 53.685 1.264  -0.977 -1.156 HAH  WY1 30 
WY1 HAM  HAM  H  0 1 N N N -11.401 -12.504 54.617 2.650  2.124  -0.073 HAM  WY1 31 
WY1 H5   H5   H  0 1 N N N -13.294 -12.714 51.503 0.574  3.413  -0.164 H5   WY1 32 
WY1 HAJ1 HAJ1 H  0 0 N N N -7.120  -13.917 49.654 -3.914 -0.241 0.981  HAJ1 WY1 33 
WY1 HAJ2 HAJ2 H  0 0 N N N -8.016  -12.825 48.544 -3.958 -0.315 -0.797 HAJ2 WY1 34 
WY1 HAD  HAD  H  0 1 N N N -4.912  -12.487 47.111 -6.558 -2.677 0.257  HAD  WY1 35 
# 
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 
WY1 CAB CAR  SING N N 1  
WY1 CAR CAP  SING Y N 2  
WY1 CAR CAT  DOUB Y N 3  
WY1 CAP CAA  SING N N 4  
WY1 CAP CAG  DOUB Y N 5  
WY1 CAG CAF  SING Y N 6  
WY1 CAF CAH  DOUB Y N 7  
WY1 CAH CAT  SING Y N 8  
WY1 CAT NAM  SING N N 9  
WY1 NAM C4   SING N N 10 
WY1 C4  N3   DOUB Y N 11 
WY1 C4  C5   SING Y N 12 
WY1 N3  C2   SING Y N 13 
WY1 C5  C6   DOUB Y N 14 
WY1 C6  CL6  SING N N 15 
WY1 C6  N1   SING Y N 16 
WY1 N1  C2   DOUB Y N 17 
WY1 C2  SAN  SING N N 18 
WY1 SAN CAJ  SING N N 19 
WY1 CAJ CAO  SING N N 20 
WY1 CAO OAC  DOUB N N 21 
WY1 CAO OAD  SING N N 22 
WY1 CAB HAB1 SING N N 23 
WY1 CAB HAB2 SING N N 24 
WY1 CAB HAB3 SING N N 25 
WY1 CAA HAA1 SING N N 26 
WY1 CAA HAA2 SING N N 27 
WY1 CAA HAA3 SING N N 28 
WY1 CAG HAG  SING N N 29 
WY1 CAF HAF  SING N N 30 
WY1 CAH HAH  SING N N 31 
WY1 NAM HAM  SING N N 32 
WY1 C5  H5   SING N N 33 
WY1 CAJ HAJ1 SING N N 34 
WY1 CAJ HAJ2 SING N N 35 
WY1 OAD HAD  SING N N 36 
# 
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 
WY1 SMILES           ACDLabs              12.01 "O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C"                                                                                      
WY1 InChI            InChI                1.03  "InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)" 
WY1 InChIKey         InChI                1.03  SZRPDCCEHVWOJX-UHFFFAOYSA-N                                                                                                
WY1 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C"                                                                                      
WY1 SMILES           CACTVS               3.385 "Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C"                                                                                      
WY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl"                                                                                      
WY1 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl"                                                                                      
# 
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 
WY1 "SYSTEMATIC NAME" ACDLabs              12.01 "({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid"      
WY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-chloranyl-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl]sulfanylethanoic 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 
WY1 "Create component"  2012-10-02 EBI  
WY1 "Initial release"   2013-05-29 RCSB 
WY1 "Modify descriptor" 2014-09-05 RCSB 
# 
