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 #