data_PNU
# 
_chem_comp.id                                    PNU 
_chem_comp.name                                  "6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-22 
_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                        306.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PNU 
_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        1IKX 
_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 
PNU C1   C1   C  0 1 Y N N -9.898  142.887 172.623 0.816  -0.030 1.964  C1   PNU 1  
PNU N2   N2   N  0 1 Y N N -8.979  142.699 171.616 1.840  0.010  2.804  N2   PNU 2  
PNU C3   C3   C  0 1 Y N N -7.658  143.029 171.844 1.639  0.001  4.118  C3   PNU 3  
PNU C4   C4   C  0 1 Y N N -7.273  143.558 173.124 0.331  -0.050 4.604  C4   PNU 4  
PNU C5   C5   C  0 1 Y N N -8.238  143.739 174.141 -0.708 -0.091 3.694  C5   PNU 5  
PNU N6   N6   N  0 1 Y N N -9.579  143.372 173.819 -0.436 -0.075 2.396  N6   PNU 6  
PNU C7   C7   C  0 1 Y N N -11.620 139.718 176.709 -0.589 -0.082 -4.632 C7   PNU 7  
PNU C8   C8   C  0 1 Y N N -12.270 139.377 175.494 -1.753 -0.129 -3.880 C8   PNU 8  
PNU N9   N9   N  0 1 Y N N -12.494 140.398 174.602 -1.695 -0.132 -2.563 N9   PNU 9  
PNU C10  C10  C  0 1 Y N N -12.117 141.704 174.843 -0.553 -0.082 -1.900 C10  PNU 10 
PNU C11  C11  C  0 1 Y N N -11.455 142.078 176.050 0.645  -0.033 -2.557 C11  PNU 11 
PNU C12  C12  C  0 1 Y N N -11.223 141.041 176.976 0.644  -0.033 -3.953 C12  PNU 12 
PNU C13  C13  C  0 1 Y N N -10.592 140.946 178.344 1.666  0.009  -4.999 C13  PNU 13 
PNU O14  O14  O  0 1 Y N N -11.302 138.828 177.758 -0.318 -0.070 -5.950 O14  PNU 14 
PNU C15  C15  C  0 1 Y N N -10.696 139.641 178.688 1.007  -0.016 -6.167 C15  PNU 15 
PNU C16  C16  C  0 1 N N S -12.403 142.871 173.900 -0.571 -0.084 -0.393 C16  PNU 16 
PNU S17  S17  S  0 1 N N N -11.601 142.460 172.299 1.126  -0.016 0.230  S17  PNU 17 
PNU N18  N18  N  0 1 N N N -6.682  142.848 170.811 2.712  0.044  4.993  N18  PNU 18 
PNU CL19 CL19 CL 0 0 N N N -7.904  144.306 175.565 -2.354 -0.157 4.244  CL19 PNU 19 
PNU C21  C21  C  0 1 N N N -13.948 143.003 173.715 -1.347 1.134  0.108  C21  PNU 20 
PNU HC4  HC4  H  0 1 N N N -6.223  143.828 173.328 0.136  -0.059 5.666  HC4  PNU 21 
PNU HC8  HC8  H  0 1 N N N -12.591 138.350 175.250 -2.712 -0.167 -4.376 HC8  PNU 22 
PNU H11C CH11 H  0 0 N N N -11.139 143.114 176.256 1.574  0.003  -2.007 H11C PNU 23 
PNU H13C CH13 H  0 0 N N N -10.128 141.709 178.990 2.736  0.052  -4.858 H13C PNU 24 
PNU H15C CH15 H  0 0 N N N -10.315 139.268 179.653 1.474  0.003  -7.141 H15C PNU 25 
PNU H16C CH16 H  0 0 N N N -12.012 143.836 174.298 -1.053 -0.994 -0.037 H16C PNU 26 
PNU H181 1H18 H  0 0 N N N -5.706  143.091 170.979 3.618  0.080  4.648  H181 PNU 27 
PNU H182 2H18 H  0 0 N N N -6.998  143.345 169.978 2.558  0.037  5.951  H182 PNU 28 
PNU H211 1H21 H  0 0 N N N -14.156 143.854 173.026 -0.865 2.045  -0.247 H211 PNU 29 
PNU H212 2H21 H  0 0 N N N -14.418 142.052 173.370 -2.370 1.094  -0.267 H212 PNU 30 
PNU H213 3H21 H  0 0 N N N -14.486 143.099 174.686 -1.361 1.133  1.198  H213 PNU 31 
# 
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 
PNU C1  N2   DOUB Y N 1  
PNU C1  N6   SING Y N 2  
PNU C1  S17  SING N N 3  
PNU N2  C3   SING Y N 4  
PNU C3  C4   DOUB Y N 5  
PNU C3  N18  SING N N 6  
PNU C4  C5   SING Y N 7  
PNU C4  HC4  SING N N 8  
PNU C5  N6   DOUB Y N 9  
PNU C5  CL19 SING N N 10 
PNU C7  C8   DOUB Y N 11 
PNU C7  C12  SING Y N 12 
PNU C7  O14  SING Y N 13 
PNU C8  N9   SING Y N 14 
PNU C8  HC8  SING N N 15 
PNU N9  C10  DOUB Y N 16 
PNU C10 C11  SING Y N 17 
PNU C10 C16  SING N N 18 
PNU C11 C12  DOUB Y N 19 
PNU C11 H11C SING N N 20 
PNU C12 C13  SING Y N 21 
PNU C13 C15  DOUB Y N 22 
PNU C13 H13C SING N N 23 
PNU O14 C15  SING Y N 24 
PNU C15 H15C SING N N 25 
PNU C16 S17  SING N N 26 
PNU C16 C21  SING N N 27 
PNU C16 H16C SING N N 28 
PNU N18 H181 SING N N 29 
PNU N18 H182 SING N N 30 
PNU C21 H211 SING N N 31 
PNU C21 H212 SING N N 32 
PNU C21 H213 SING N N 33 
# 
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 
PNU SMILES           ACDLabs              10.04 "Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C"                                                                                  
PNU SMILES_CANONICAL CACTVS               3.341 "C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2"                                                                              
PNU SMILES           CACTVS               3.341 "C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2"                                                                               
PNU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N"                                                                             
PNU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N"                                                                                  
PNU InChI            InChI                1.03  "InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1" 
PNU InChIKey         InChI                1.03  ATCRIOJPQXDFNY-ZETCQYMHSA-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 
PNU "SYSTEMATIC NAME" ACDLabs              10.04 "6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine" 
PNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-2-[(1S)-1-furo[3,2-d]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PNU "Create component"  2001-05-22 RCSB 
PNU "Modify descriptor" 2011-06-04 RCSB 
# 
