data_KSS
# 
_chem_comp.id                                    KSS 
_chem_comp.name                                  "7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 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                     2010-01-13 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        315.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KSS 
_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        3ACJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KSS C1   C1   C 0 1 Y N N 25.913 38.046 9.743  2.328  2.133  0.003  C1   KSS 1  
KSS N2   N2   N 0 1 Y N N 25.347 37.208 8.867  3.054  0.965  0.001  N2   KSS 2  
KSS C3   C3   C 0 1 Y N N 23.936 37.416 8.640  4.379  1.321  -0.004 C3   KSS 3  
KSS C4   C4   C 0 1 Y N N 23.744 38.553 9.606  4.428  2.669  -0.005 C4   KSS 4  
KSS N5   N5   N 0 1 Y N N 24.943 38.863 10.191 3.178  3.145  -0.000 N5   KSS 5  
KSS C6   C6   C 0 1 Y N N 27.257 37.953 10.031 0.922  2.052  0.003  C6   KSS 6  
KSS C7   C7   C 0 1 Y N N 27.977 36.968 9.383  0.333  0.802  0.001  C7   KSS 7  
KSS N8   N8   N 0 1 Y N N 27.347 36.140 8.513  1.095  -0.304 -0.001 N8   KSS 8  
KSS C9   C9   C 0 1 Y N N 26.032 36.259 8.243  2.407  -0.239 0.003  C9   KSS 9  
KSS S12  S12  S 0 1 N N N 25.264 35.239 7.113  3.348  -1.728 0.000  S12  KSS 10 
KSS C13  C13  C 0 1 N N N 26.456 34.054 6.566  2.009  -2.946 0.005  C13  KSS 11 
KSS C14  C14  C 0 1 N N N 27.614 34.751 5.883  2.602  -4.357 0.003  C14  KSS 12 
KSS C21  C21  C 0 1 Y N N 29.434 36.796 9.622  -1.143 0.681  0.000  C21  KSS 13 
KSS C22  C22  C 0 1 Y N N 30.127 37.590 10.541 -1.938 1.827  0.002  C22  KSS 14 
KSS C23  C23  C 0 1 Y N N 31.500 37.409 10.740 -3.313 1.713  0.002  C23  KSS 15 
KSS C24  C24  C 0 1 Y N N 32.211 36.446 10.009 -3.908 0.461  0.000  C24  KSS 16 
KSS C25  C25  C 0 1 Y N N 31.459 35.631 8.994  -3.120 -0.688 -0.002 C25  KSS 17 
KSS C26  C26  C 0 1 Y N N 30.091 35.838 8.852  -1.742 -0.580 -0.008 C26  KSS 18 
KSS O30  O30  O 0 1 N N N 33.571 36.283 10.242 -5.263 0.353  0.001  O30  KSS 19 
KSS O31  O31  O 0 1 N N N 32.061 34.651 8.239  -3.706 -1.916 -0.003 O31  KSS 20 
KSS C32  C32  C 0 1 N N N 34.367 35.262 9.621  -6.011 1.571  0.004  C32  KSS 21 
KSS C36  C36  C 0 1 N N N 32.178 34.745 6.817  -2.836 -3.049 -0.005 C36  KSS 22 
KSS H3   H3   H 0 1 N N N 23.240 36.914 7.985  5.224  0.648  -0.007 H3   KSS 23 
KSS H4   H4   H 0 1 N N N 22.806 39.048 9.807  5.329  3.266  -0.008 H4   KSS 24 
KSS H6   H6   H 0 1 N N N 27.729 38.623 10.735 0.317  2.947  0.005  H6   KSS 25 
KSS H13  H13  H 0 1 N N N 26.833 33.493 7.434  1.397  -2.810 0.897  H13  KSS 26 
KSS H13A H13A H 0 0 N N N 25.979 33.363 5.855  1.391  -2.811 -0.883 H13A KSS 27 
KSS H14  H14  H 0 1 N N N 28.347 34.002 5.548  3.219  -4.492 0.891  H14  KSS 28 
KSS H14A H14A H 0 0 N N N 27.242 35.314 5.014  1.796  -5.090 0.006  H14A KSS 29 
KSS H14B H14B H 0 0 N N N 28.094 35.443 6.590  3.214  -4.492 -0.889 H14B KSS 30 
KSS H22  H22  H 0 1 N N N 29.599 38.348 11.101 -1.477 2.803  0.005  H22  KSS 31 
KSS H23  H23  H 0 1 N N N 32.019 38.018 11.465 -3.928 2.601  0.004  H23  KSS 32 
KSS H26  H26  H 0 1 N N N 29.532 35.251 8.138  -1.129 -1.469 -0.014 H26  KSS 33 
KSS H32  H32  H 0 1 N N N 35.407 35.345 9.969  -5.762 2.148  0.895  H32  KSS 34 
KSS H32A H32A H 0 0 N N N 33.968 34.273 9.890  -5.763 2.151  -0.885 H32A KSS 35 
KSS H32B H32B H 0 0 N N N 34.335 35.386 8.528  -7.077 1.343  0.004  H32B KSS 36 
KSS H36  H36  H 0 1 N N N 32.691 33.852 6.431  -3.430 -3.963 -0.006 H36  KSS 37 
KSS H36A H36A H 0 0 N N N 31.175 34.813 6.370  -2.208 -3.024 -0.896 H36A KSS 38 
KSS H36B H36B H 0 0 N N N 32.758 35.643 6.555  -2.207 -3.026 0.884  H36B KSS 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 
KSS C1  N2   SING Y N 1  
KSS C1  N5   DOUB Y N 2  
KSS C1  C6   SING Y N 3  
KSS N2  C3   SING Y N 4  
KSS N2  C9   SING Y N 5  
KSS C3  C4   DOUB Y N 6  
KSS C4  N5   SING Y N 7  
KSS C6  C7   DOUB Y N 8  
KSS C7  N8   SING Y N 9  
KSS C7  C21  SING Y N 10 
KSS N8  C9   DOUB Y N 11 
KSS C9  S12  SING N N 12 
KSS S12 C13  SING N N 13 
KSS C13 C14  SING N N 14 
KSS C21 C22  DOUB Y N 15 
KSS C21 C26  SING Y N 16 
KSS C22 C23  SING Y N 17 
KSS C23 C24  DOUB Y N 18 
KSS C24 C25  SING Y N 19 
KSS C24 O30  SING N N 20 
KSS C25 C26  DOUB Y N 21 
KSS C25 O31  SING N N 22 
KSS O30 C32  SING N N 23 
KSS O31 C36  SING N N 24 
KSS C3  H3   SING N N 25 
KSS C4  H4   SING N N 26 
KSS C6  H6   SING N N 27 
KSS C13 H13  SING N N 28 
KSS C13 H13A SING N N 29 
KSS C14 H14  SING N N 30 
KSS C14 H14A SING N N 31 
KSS C14 H14B SING N N 32 
KSS C22 H22  SING N N 33 
KSS C23 H23  SING N N 34 
KSS C26 H26  SING N N 35 
KSS C32 H32  SING N N 36 
KSS C32 H32A SING N N 37 
KSS C32 H32B SING N N 38 
KSS C36 H36  SING N N 39 
KSS C36 H36A SING N N 40 
KSS C36 H36B 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 
KSS SMILES_CANONICAL CACTVS               3.352 "CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3"                                                                       
KSS SMILES           CACTVS               3.352 "CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3"                                                                       
KSS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCSc1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC"                                                                       
KSS SMILES           "OpenEye OEToolkits" 1.7.0 "CCSc1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC"                                                                       
KSS InChI            InChI                1.03  "InChI=1S/C16H17N3O2S/c1-4-22-16-18-12(10-15-17-7-8-19(15)16)11-5-6-13(20-2)14(9-11)21-3/h5-10H,4H2,1-3H3" 
KSS InChIKey         InChI                1.03  VCAREOFNIBYKAE-UHFFFAOYSA-N                                                                                
# 
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 
KSS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-(3,4-dimethoxyphenyl)-5-ethylsulfanyl-imidazo[2,1-f]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KSS "Create component"     2010-01-13 PDBJ 
KSS "Modify aromatic_flag" 2011-06-04 RCSB 
KSS "Modify descriptor"    2011-06-04 RCSB 
# 
