data_1A1
# 
_chem_comp.id                                    1A1 
_chem_comp.name                                  "N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N7 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-14 
_chem_comp.pdbx_modified_date                    2013-02-08 
_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                        363.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1A1 
_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        4HYP 
_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 
1A1 O9  O9  O 0 1 N N N -16.279 -4.715 -7.778  3.758  -1.850 0.169  O9  1A1 1  
1A1 C8  C8  C 0 1 N N N -15.477 -3.806 -7.661  4.385  -0.813 0.159  C8  1A1 2  
1A1 C10 C10 C 0 1 N N N -15.118 -3.158 -6.330  5.892  -0.842 0.185  C10 1A1 3  
1A1 C12 C12 C 0 1 N N N -16.306 -2.822 -5.433  6.571  -2.213 0.225  C12 1A1 4  
1A1 C11 C11 C 0 1 N N N -15.445 -4.040 -5.131  6.610  -1.376 -1.056 C11 1A1 5  
1A1 N7  N7  N 0 1 N N N -14.808 -3.283 -8.677  3.736  0.367  0.119  N7  1A1 6  
1A1 C6  C6  C 0 1 Y N N -14.815 -3.676 -9.976  2.346  0.395  0.088  C6  1A1 7  
1A1 N1  N1  N 0 1 Y N N -14.367 -2.792 -10.906 1.681  -0.746 0.100  N1  1A1 8  
1A1 N5  N5  N 0 1 Y N N -15.244 -4.912 -10.324 1.724  1.566  0.054  N5  1A1 9  
1A1 C4  C4  C 0 1 Y N N -15.262 -5.356 -11.605 0.405  1.644  0.025  C4  1A1 10 
1A1 N22 N22 N 0 1 Y N N -15.708 -6.605 -11.828 -0.227 2.886  -0.012 N22 1A1 11 
1A1 C26 C26 C 0 1 Y N N -15.320 -7.375 -12.840 0.197  4.036  0.605  C26 1A1 12 
1A1 C25 C25 C 0 1 Y N N -16.010 -8.556 -12.635 -0.704 4.991  0.310  C25 1A1 13 
1A1 N24 N24 N 0 1 Y N N -16.762 -8.429 -11.508 -1.655 4.447  -0.465 N24 1A1 14 
1A1 C23 C23 C 0 1 Y N N -16.571 -7.195 -10.992 -1.378 3.188  -0.669 C23 1A1 15 
1A1 C3  C3  C 0 1 Y N N -14.767 -4.427 -12.648 -0.359 0.449  0.030  C3  1A1 16 
1A1 N13 N13 N 0 1 Y N N -14.633 -4.479 -14.000 -1.689 0.278  0.005  N13 1A1 17 
1A1 C14 C14 C 0 1 Y N N -14.134 -3.341 -14.580 -2.143 -0.929 0.023  C14 1A1 18 
1A1 S15 S15 S 0 1 Y N N -13.801 -2.087 -13.427 -0.816 -2.081 0.077  S15 1A1 19 
1A1 C2  C2  C 0 1 Y N N -14.313 -3.106 -12.194 0.348  -0.760 0.072  C2  1A1 20 
1A1 C16 C16 C 0 1 Y N N -13.878 -3.020 -16.003 -3.576 -1.293 0.001  C16 1A1 21 
1A1 C21 C21 C 0 1 Y N N -13.675 -1.707 -16.414 -4.559 -0.303 -0.041 C21 1A1 22 
1A1 N20 N20 N 0 1 Y N N -13.477 -1.439 -17.713 -5.835 -0.626 -0.060 N20 1A1 23 
1A1 C19 C19 C 0 1 Y N N -13.482 -2.410 -18.635 -6.235 -1.883 -0.040 C19 1A1 24 
1A1 C18 C18 C 0 1 Y N N -13.691 -3.727 -18.274 -5.324 -2.922 0.002  C18 1A1 25 
1A1 C17 C17 C 0 1 Y N N -13.911 -4.047 -16.944 -3.970 -2.635 0.018  C17 1A1 26 
1A1 H1  H1  H 0 1 N N N -14.226 -2.516 -6.282  6.369  -0.029 0.732  H1  1A1 27 
1A1 H2  H2  H 0 1 N N N -16.266 -1.943 -4.773  7.495  -2.301 0.797  H2  1A1 28 
1A1 H3  H3  H 0 1 N N N -17.332 -2.953 -5.807  5.928  -3.093 0.231  H3  1A1 29 
1A1 H4  H4  H 0 1 N N N -15.849 -5.051 -5.286  5.993  -1.706 -1.891 H4  1A1 30 
1A1 H5  H5  H 0 1 N N N -14.783 -4.041 -4.253  7.559  -0.914 -1.326 H5  1A1 31 
1A1 H6  H6  H 0 1 N N N -14.225 -2.500 -8.460  4.237  1.197  0.110  H6  1A1 32 
1A1 H7  H7  H 0 1 N N N -14.629 -7.135 -13.635 1.084  4.153  1.211  H7  1A1 33 
1A1 H8  H8  H 0 1 N N N -15.960 -9.432 -13.264 -0.669 6.019  0.640  H8  1A1 34 
1A1 H9  H9  H 0 1 N N N -17.016 -6.777 -10.101 -1.967 2.501  -1.260 H9  1A1 35 
1A1 H10 H10 H 0 1 N N N -13.677 -0.906 -15.690 -4.270 0.738  -0.058 H10 1A1 36 
1A1 H11 H11 H 0 1 N N N -13.321 -2.161 -19.673 -7.293 -2.104 -0.052 H11 1A1 37 
1A1 H12 H12 H 0 1 N N N -13.683 -4.503 -19.025 -5.665 -3.947 0.018  H12 1A1 38 
1A1 H13 H13 H 0 1 N N N -14.103 -5.067 -16.644 -3.236 -3.427 0.050  H13 1A1 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 
1A1 C19 C18 DOUB Y N 1  
1A1 C19 N20 SING Y N 2  
1A1 C18 C17 SING Y N 3  
1A1 N20 C21 DOUB Y N 4  
1A1 C17 C16 DOUB Y N 5  
1A1 C21 C16 SING Y N 6  
1A1 C16 C14 SING N N 7  
1A1 C14 N13 DOUB Y N 8  
1A1 C14 S15 SING Y N 9  
1A1 N13 C3  SING Y N 10 
1A1 S15 C2  SING Y N 11 
1A1 C26 C25 DOUB Y N 12 
1A1 C26 N22 SING Y N 13 
1A1 C3  C2  DOUB Y N 14 
1A1 C3  C4  SING Y N 15 
1A1 C25 N24 SING Y N 16 
1A1 C2  N1  SING Y N 17 
1A1 N22 C4  SING N N 18 
1A1 N22 C23 SING Y N 19 
1A1 C4  N5  DOUB Y N 20 
1A1 N24 C23 DOUB Y N 21 
1A1 N1  C6  DOUB Y N 22 
1A1 N5  C6  SING Y N 23 
1A1 C6  N7  SING N N 24 
1A1 N7  C8  SING N N 25 
1A1 O9  C8  DOUB N N 26 
1A1 C8  C10 SING N N 27 
1A1 C10 C12 SING N N 28 
1A1 C10 C11 SING N N 29 
1A1 C12 C11 SING N N 30 
1A1 C10 H1  SING N N 31 
1A1 C12 H2  SING N N 32 
1A1 C12 H3  SING N N 33 
1A1 C11 H4  SING N N 34 
1A1 C11 H5  SING N N 35 
1A1 N7  H6  SING N N 36 
1A1 C26 H7  SING N N 37 
1A1 C25 H8  SING N N 38 
1A1 C23 H9  SING N N 39 
1A1 C21 H10 SING N N 40 
1A1 C19 H11 SING N N 41 
1A1 C18 H12 SING N N 42 
1A1 C17 H13 SING N N 43 
# 
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 
1A1 SMILES           ACDLabs              12.01 "O=C(Nc1nc(c2nc(sc2n1)c3cccnc3)n4ccnc4)C5CC5"                                                                                               
1A1 InChI            InChI                1.03  "InChI=1S/C17H13N7OS/c25-14(10-3-4-10)22-17-21-13(24-7-6-19-9-24)12-16(23-17)26-15(20-12)11-2-1-5-18-8-11/h1-2,5-10H,3-4H2,(H,21,22,23,25)" 
1A1 InChIKey         InChI                1.03  GEKYZKWDAFEGJJ-UHFFFAOYSA-N                                                                                                                 
1A1 SMILES_CANONICAL CACTVS               3.370 "O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5"                                                                                               
1A1 SMILES           CACTVS               3.370 "O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5"                                                                                               
1A1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5"                                                                                             
1A1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5"                                                                                             
# 
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 
1A1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide" 
1A1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(7-imidazol-1-yl-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)cyclopropanecarboxamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1A1 "Create component" 2012-11-14 RCSB 
1A1 "Initial release"  2013-02-08 RCSB 
# 
