data_P41
# 
_chem_comp.id                                    P41 
_chem_comp.name                                  "6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-04 
_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                        353.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P41 
_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        3C5U 
_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 
P41 C13  C13  C 0 1 Y N N -6.577  33.937 73.919 -1.098 -0.250 0.510  C13  P41 1  
P41 C18  C18  C 0 1 N N N -2.023  35.578 73.914 -7.251 0.256  0.602  C18  P41 2  
P41 C17  C17  C 0 1 N N N -3.286  36.999 75.422 -6.032 0.535  -1.561 C17  P41 3  
P41 C16  C16  C 0 1 Y N N -4.364  34.109 74.983 -3.548 0.234  0.452  C16  P41 4  
P41 C15  C15  C 0 1 Y N N -9.830  32.850 72.525 2.337  -1.699 0.015  C15  P41 5  
P41 C19  C19  C 0 1 N N N -2.452  35.711 75.370 -5.931 0.003  -0.129 C19  P41 6  
P41 C11  C11  C 0 1 Y N N -6.117  32.771 74.524 -1.882 -1.110 -0.268 C11  P41 7  
P41 C12  C12  C 0 1 Y N N -11.668 31.712 74.822 3.783  1.665  0.355  C12  P41 8  
P41 C1   C1   C 0 1 Y N N -12.971 29.491 73.935 2.049  2.445  -1.666 C1   P41 9  
P41 C2   C2   C 0 1 Y N N -12.897 29.802 75.275 2.718  3.395  -0.916 C2   P41 10 
P41 C3   C3   C 0 1 Y N N -12.377 30.319 73.027 2.240  1.101  -1.413 C3   P41 11 
P41 C4   C4   C 0 1 Y N N -8.114  31.673 73.851 0.096  -2.354 -0.859 C4   P41 12 
P41 C5   C5   C 0 1 Y N N -6.902  31.612 74.492 -1.247 -2.171 -0.953 C5   P41 13 
P41 C6   C6   C 0 1 Y N N -12.239 30.905 75.730 3.583  3.007  0.091  C6   P41 14 
P41 C7   C7   C 0 1 Y N N -7.798  34.005 73.275 0.276  -0.440 0.603  C7   P41 15 
P41 C8   C8   C 0 1 Y N N -10.805 33.325 70.688 4.292  -2.624 0.265  C8   P41 16 
P41 C9   C9   C 0 1 Y N N -8.606  32.872 73.307 0.880  -1.492 -0.081 C9   P41 17 
P41 C10  C10  C 0 1 Y N N -11.738 31.452 73.468 3.110  0.702  -0.400 C10  P41 18 
P41 C14  C14  C 0 1 Y N N -11.101 32.280 72.473 3.319  -0.739 -0.124 C14  P41 19 
P41 N20  N20  N 0 1 Y N N -11.718 32.597 71.290 4.506  -1.361 0.039  N20  P41 20 
P41 N21  N21  N 0 1 Y N N -4.864  32.885 75.116 -3.189 -0.786 -0.249 N21  P41 21 
P41 N22  N22  N 0 1 N N N -3.138  34.437 75.509 -4.845 0.691  0.572  N22  P41 22 
P41 O23  O23  O 0 1 Y N N -9.647  33.504 71.347 2.974  -2.865 0.263  O23  P41 23 
P41 F24  F24  F 0 1 N N N -11.038 32.782 75.279 4.632  1.287  1.335  F24  P41 24 
P41 S25  S25  S 0 1 Y N N -5.464  35.216 74.176 -2.153 0.957  1.241  S25  P41 25 
P41 H18  H18  H 0 1 N N N -2.914  35.546 73.270 -8.060 -0.256 0.080  H18  P41 26 
P41 H18A H18A H 0 0 N N N -1.400  36.441 73.635 -7.180 -0.123 1.622  H18A P41 27 
P41 H18B H18B H 0 0 N N N -1.445  34.651 73.786 -7.454 1.327  0.626  H18B P41 28 
P41 H17  H17  H 0 1 N N N -3.485  37.265 76.470 -6.235 1.605  -1.537 H17  P41 29 
P41 H17A H17A H 0 0 N N N -2.731  37.815 74.936 -5.091 0.355  -2.082 H17A P41 30 
P41 H17B H17B H 0 0 N N N -4.239  36.840 74.897 -6.840 0.023  -2.082 H17B P41 31 
P41 H19  H19  H 0 1 N N N -1.726  35.834 76.187 -5.728 -1.067 -0.153 H19  P41 32 
P41 H1   H1   H 0 1 N N N -13.492 28.604 73.607 1.376  2.755  -2.451 H1   P41 33 
P41 H2   H2   H 0 1 N N N -13.377 29.149 75.989 2.565  4.445  -1.118 H2   P41 34 
P41 H3   H3   H 0 1 N N N -12.409 30.086 71.973 1.716  0.361  -2.000 H3   P41 35 
P41 H4   H4   H 0 1 N N N -8.706  30.774 73.762 0.563  -3.171 -1.389 H4   P41 36 
P41 H5   H5   H 0 1 N N N -6.564  30.698 74.958 -1.836 -2.844 -1.557 H5   P41 37 
P41 H6   H6   H 0 1 N N N -12.179 31.123 76.786 4.103  3.754  0.674  H6   P41 38 
P41 H7   H7   H 0 1 N N N -8.113  34.904 72.766 0.874  0.228  1.205  H7   P41 39 
P41 H8   H8   H 0 1 N N N -10.976 33.758 69.713 5.060  -3.365 0.433  H8   P41 40 
P41 HN22 HN22 H 0 0 N N N -3.259  34.330 76.496 -5.037 1.468  1.121  HN22 P41 41 
# 
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 
P41 C13 C11  DOUB Y N 1  
P41 C13 C7   SING Y N 2  
P41 C13 S25  SING Y N 3  
P41 C18 C19  SING N N 4  
P41 C17 C19  SING N N 5  
P41 C16 N21  DOUB Y N 6  
P41 C16 N22  SING N N 7  
P41 C16 S25  SING Y N 8  
P41 C15 C9   SING Y N 9  
P41 C15 C14  DOUB Y N 10 
P41 C15 O23  SING Y N 11 
P41 C19 N22  SING N N 12 
P41 C11 C5   SING Y N 13 
P41 C11 N21  SING Y N 14 
P41 C12 C6   DOUB Y N 15 
P41 C12 C10  SING Y N 16 
P41 C12 F24  SING N N 17 
P41 C1  C2   DOUB Y N 18 
P41 C1  C3   SING Y N 19 
P41 C2  C6   SING Y N 20 
P41 C3  C10  DOUB Y N 21 
P41 C4  C5   DOUB Y N 22 
P41 C4  C9   SING Y N 23 
P41 C7  C9   DOUB Y N 24 
P41 C8  N20  DOUB Y N 25 
P41 C8  O23  SING Y N 26 
P41 C10 C14  SING Y N 27 
P41 C14 N20  SING Y N 28 
P41 C18 H18  SING N N 29 
P41 C18 H18A SING N N 30 
P41 C18 H18B SING N N 31 
P41 C17 H17  SING N N 32 
P41 C17 H17A SING N N 33 
P41 C17 H17B SING N N 34 
P41 C19 H19  SING N N 35 
P41 C1  H1   SING N N 36 
P41 C2  H2   SING N N 37 
P41 C3  H3   SING N N 38 
P41 C4  H4   SING N N 39 
P41 C5  H5   SING N N 40 
P41 C6  H6   SING N N 41 
P41 C7  H7   SING N N 42 
P41 C8  H8   SING N N 43 
P41 N22 HN22 SING N N 44 
# 
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 
P41 SMILES           ACDLabs              10.04 "Fc1ccccc1c4ncoc4c2ccc3nc(sc3c2)NC(C)C"                                                                                      
P41 SMILES_CANONICAL CACTVS               3.341 "CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F"                                                                                      
P41 SMILES           CACTVS               3.341 "CC(C)Nc1sc2cc(ccc2n1)c3ocnc3c4ccccc4F"                                                                                      
P41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1nc2ccc(cc2s1)c3c(nco3)c4ccccc4F"                                                                                    
P41 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1nc2ccc(cc2s1)c3c(nco3)c4ccccc4F"                                                                                    
P41 InChI            InChI                1.03  "InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)" 
P41 InChIKey         InChI                1.03  FQYJTHIYAQQJAB-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 
P41 "SYSTEMATIC NAME" ACDLabs              10.04 "6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine" 
P41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-benzothiazol-2-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 
P41 "Create component"     2008-02-04 RCSB 
P41 "Modify aromatic_flag" 2011-06-04 RCSB 
P41 "Modify descriptor"    2011-06-04 RCSB 
# 
