data_P17
# 
_chem_comp.id                                    P17 
_chem_comp.name                                  6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 Cl2 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PD173955 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        443.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P17 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M52 
_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 
P17 S2  S2  S  0 1 N N N 40.626 32.945 1.892  2.516  0.062  5.851  S2  P17 1  
P17 C3  C3  C  0 1 Y N N 41.315 33.382 3.471  0.764  -0.085 5.728  C3  P17 2  
P17 C8  C8  C  0 1 Y N N 40.770 32.796 4.652  0.119  0.256  4.547  C8  P17 3  
P17 C7  C7  C  0 1 Y N N 41.297 33.130 5.928  -1.259 0.133  4.452  C7  P17 4  
P17 N9  N9  N  0 1 N N N 40.704 32.523 7.035  -1.912 0.470  3.263  N9  P17 5  
P17 C10 C10 C  0 1 Y N N 41.229 32.518 8.310  -1.294 0.245  2.048  C10 P17 6  
P17 N15 N15 N  0 1 Y N N 42.394 33.184 8.572  -1.887 0.668  0.943  N15 P17 7  
P17 C14 C14 C  0 1 Y N N 42.969 33.210 9.808  -1.321 0.475  -0.243 C14 P17 8  
P17 N19 N19 N  0 1 Y N N 44.155 33.897 10.024 -1.926 0.915  -1.393 N19 P17 9  
P17 C20 C20 C  0 1 N N N 44.744 34.595 8.866  -3.212 1.614  -1.314 C20 P17 10 
P17 C18 C18 C  0 1 Y N N 44.743 33.927 11.225 -1.351 0.712  -2.593 C18 P17 11 
P17 O21 O21 O  0 1 N N N 45.794 34.526 11.432 -1.901 1.110  -3.605 O21 P17 12 
P17 C17 C17 C  0 1 Y N N 44.131 33.213 12.394 -0.066 0.015  -2.689 C17 P17 13 
P17 C22 C22 C  0 1 Y N N 44.765 33.195 13.778 0.566  -0.207 -4.010 C22 P17 14 
P17 C27 C27 C  0 1 Y N N 45.694 32.163 14.168 0.286  -1.366 -4.734 C27 P17 15 
P17 CL1 CL1 CL 0 0 N N N 46.134 30.856 13.074 1.794  2.189  -3.645 CL1 P17 16 
P17 C26 C26 C  0 1 Y N N 46.278 32.192 15.459 0.879  -1.568 -5.966 C26 P17 17 
P17 C25 C25 C  0 1 Y N N 45.959 33.231 16.370 1.748  -0.623 -6.481 C25 P17 18 
P17 C24 C24 C  0 1 Y N N 45.043 34.255 16.005 2.030  0.527  -5.768 C24 P17 19 
P17 C23 C23 C  0 1 Y N N 44.431 34.245 14.721 1.439  0.744  -4.538 C23 P17 20 
P17 CL2 CL2 CL 0 0 N N N 43.267 35.518 14.373 -0.804 -2.553 -4.090 CL2 P17 21 
P17 C16 C16 C  0 1 Y N N 42.963 32.527 12.233 0.544  -0.427 -1.547 C16 P17 22 
P17 C13 C13 C  0 1 Y N N 42.320 32.514 10.857 -0.083 -0.199 -0.301 C13 P17 23 
P17 C12 C12 C  0 1 Y N N 41.114 31.833 10.586 0.501  -0.634 0.897  C12 P17 24 
P17 N11 N11 N  0 1 Y N N 40.591 31.848 9.318  -0.129 -0.393 2.031  N11 P17 25 
P17 C6  C6  C  0 1 Y N N 42.392 34.068 5.998  -1.990 -0.320 5.543  C6  P17 26 
P17 C5  C5  C  0 1 Y N N 42.936 34.649 4.818  -1.346 -0.654 6.719  C5  P17 27 
P17 C4  C4  C  0 1 Y N N 42.402 34.309 3.558  0.026  -0.538 6.815  C4  P17 28 
P17 C1  C1  C  0 1 N N N 40.155 34.605 1.277  2.760  -0.497 7.559  C1  P17 29 
P17 H10 H10 H  0 1 N N N 39.934 32.079 4.578  0.690  0.609  3.701  H10 P17 30 
P17 H1  H1  H  0 1 N N N 40.538 31.548 6.782  -2.798 0.862  3.291  H1  P17 31 
P17 H4  H4  H  0 1 N N N 45.697 35.147 9.039  -3.539 1.888  -2.317 H4  P17 32 
P17 H5  H5  H  0 1 N N N 44.879 33.874 8.026  -3.953 0.959  -0.856 H5  P17 33 
P17 H6  H6  H  0 1 N N N 43.988 35.286 8.424  -3.099 2.514  -0.710 H6  P17 34 
P17 H7  H7  H  0 1 N N N 46.985 31.400 15.756 0.663  -2.465 -6.527 H7  P17 35 
P17 H8  H8  H  0 1 N N N 46.426 33.242 17.369 2.209  -0.785 -7.444 H8  P17 36 
P17 H9  H9  H  0 1 N N N 44.806 35.060 16.720 2.710  1.261  -6.175 H9  P17 37 
P17 H3  H3  H  0 1 N N N 42.573 32.027 13.135 1.491  -0.943 -1.597 H3  P17 38 
P17 H2  H2  H  0 1 N N N 40.573 31.282 11.374 1.448  -1.153 0.892  H2  P17 39 
P17 H16 H16 H  0 1 N N N 42.822 34.346 6.974  -3.064 -0.412 5.471  H16 P17 40 
P17 H15 H15 H  0 1 N N N 43.773 35.364 4.880  -1.917 -1.007 7.565  H15 P17 41 
P17 H14 H14 H  0 1 N N N 42.830 34.763 2.649  0.526  -0.800 7.736  H14 P17 42 
P17 H11 H11 H  0 1 N N N 39.722 34.330 0.286  3.822  -0.466 7.803  H11 P17 43 
P17 H12 H12 H  0 1 N N N 39.493 35.201 1.947  2.212  0.155  8.237  H12 P17 44 
P17 H13 H13 H  0 1 N N N 40.970 35.364 1.257  2.393  -1.519 7.662  H13 P17 45 
# 
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 
P17 S2  C3  SING N N 1  
P17 S2  C1  SING N N 2  
P17 C3  C8  DOUB Y N 3  
P17 C3  C4  SING Y N 4  
P17 C8  C7  SING Y N 5  
P17 C8  H10 SING N N 6  
P17 C7  N9  SING N N 7  
P17 C7  C6  DOUB Y N 8  
P17 N9  C10 SING N N 9  
P17 N9  H1  SING N N 10 
P17 C10 N15 DOUB Y N 11 
P17 C10 N11 SING Y N 12 
P17 N15 C14 SING Y N 13 
P17 C14 N19 SING Y N 14 
P17 C14 C13 DOUB Y N 15 
P17 N19 C20 SING N N 16 
P17 N19 C18 SING Y N 17 
P17 C20 H4  SING N N 18 
P17 C20 H5  SING N N 19 
P17 C20 H6  SING N N 20 
P17 C18 O21 DOUB N N 21 
P17 C18 C17 SING Y N 22 
P17 C17 C22 SING N N 23 
P17 C17 C16 DOUB Y N 24 
P17 C22 C27 SING Y N 25 
P17 C22 C23 DOUB Y N 26 
P17 C27 C26 DOUB Y N 27 
P17 C27 CL2 SING N N 28 
P17 CL1 C23 SING N N 29 
P17 C26 C25 SING Y N 30 
P17 C26 H7  SING N N 31 
P17 C25 C24 DOUB Y N 32 
P17 C25 H8  SING N N 33 
P17 C24 C23 SING Y N 34 
P17 C24 H9  SING N N 35 
P17 C16 C13 SING Y N 36 
P17 C16 H3  SING N N 37 
P17 C13 C12 SING Y N 38 
P17 C12 N11 DOUB Y N 39 
P17 C12 H2  SING N N 40 
P17 C6  C5  SING Y N 41 
P17 C6  H16 SING N N 42 
P17 C5  C4  DOUB Y N 43 
P17 C5  H15 SING N N 44 
P17 C4  H14 SING N N 45 
P17 C1  H11 SING N N 46 
P17 C1  H12 SING N N 47 
P17 C1  H13 SING N N 48 
# 
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 
P17 SMILES           ACDLabs              10.04 Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C                                                                                               
P17 InChI            InChI                1.02b InChI=1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H 
P17 InChIKey         InChI                1.02b VAARYSWULJUGST-LNNLXFCOCC                                                                                                                         
P17 SMILES_CANONICAL CACTVS               3.341 CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1                                                                                               
P17 SMILES           CACTVS               3.341 CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1                                                                                               
P17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl                                                                                               
P17 SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)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 
P17 "SYSTEMATIC NAME" ACDLabs              10.04 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one 
P17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one       
# 
