data_B2
# 
_chem_comp.id                                    B2 
_chem_comp.name                                  (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-25 
_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                        247.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B2 
_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        ? 
_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 
B2 C1   C1   C 0 1 Y N N 125.532 111.895 31.395 -1.233 -2.198 0.675  C1   B2 1  
B2 C2   C2   C 0 1 Y N N 126.546 112.002 30.430 -2.238 -2.494 -0.228 C2   B2 2  
B2 C3   C3   C 0 1 Y N N 126.754 113.197 29.716 -2.885 -1.483 -0.918 C3   B2 3  
B2 C4   C4   C 0 1 Y N N 125.936 114.310 29.945 -2.536 -0.160 -0.715 C4   B2 4  
B2 C4A  C4A  C 0 1 Y N N 124.896 114.213 30.922 -1.529 0.151  0.198  C4A  B2 5  
B2 C5   C5   C 0 1 N N N 124.012 115.304 31.197 -1.114 1.543  0.457  C5   B2 6  
B2 N6   N6   N 0 1 N N N 123.063 115.137 32.135 0.007  1.779  1.079  N6   B2 7  
B2 C7   C7   C 0 1 N N R 123.266 114.195 33.273 0.901  0.702  1.501  C7   B2 8  
B2 N8   N8   N 0 1 N N N 123.925 112.965 32.761 0.136  -0.520 1.780  N8   B2 9  
B2 C8A  C8A  C 0 1 Y N N 124.704 112.989 31.670 -0.872 -0.881 0.888  C8A  B2 10 
B2 C9   C9   C 0 1 Y N N 124.151 114.897 34.358 1.897  0.423  0.405  C9   B2 11 
B2 C10  C10  C 0 1 Y N N 123.774 116.015 35.020 2.406  1.271  -0.521 C10  B2 12 
B2 C11  C11  C 0 1 Y N N 124.720 116.387 35.876 3.322  0.790  -1.439 C11  B2 13 
B2 C12  C12  C 0 1 Y N N 125.820 115.607 35.912 3.675  -0.517 -1.391 C12  B2 14 
B2 S13  S13  S 0 1 Y N N 125.676 114.345 34.823 2.707  -1.111 -0.014 S13  B2 15 
B2 N14  N14  N 0 1 N N N 124.095 116.469 30.548 -1.912 2.590  0.047  N14  B2 16 
B2 F15  F15  F 0 1 N N N 126.123 115.415 29.278 -3.170 0.823  -1.390 F15  B2 17 
B2 H1   H1   H 0 1 N N N 125.391 110.966 31.927 -0.732 -2.991 1.210  H1   B2 18 
B2 H2   H2   H 0 1 N N N 127.179 111.150 30.231 -2.521 -3.523 -0.395 H2   B2 19 
B2 H3   H3   H 0 1 N N N 127.549 113.256 28.987 -3.667 -1.730 -1.621 H3   B2 20 
B2 H7   H7   H 0 1 N N N 122.305 113.917 33.730 1.432  1.008  2.402  H7   B2 21 
B2 HN8  HN8  H 0 1 N N N 124.512 112.645 33.504 0.328  -1.061 2.561  HN8  B2 22 
B2 H10  H10  H 0 1 N N N 122.837 116.532 34.874 2.107  2.309  -0.538 H10  B2 23 
B2 H11  H11  H 0 1 N N N 124.615 117.259 36.504 3.746  1.446  -2.185 H11  B2 24 
B2 H12  H12  H 0 1 N N N 126.673 115.774 36.553 4.364  -1.059 -2.022 H12  B2 25 
B2 H141 1H14 H 0 0 N N N 124.760 116.684 29.832 -1.639 3.505  0.222  H141 B2 26 
B2 H142 2H14 H 0 0 N N N 123.391 117.093 30.887 -2.744 2.413  -0.419 H142 B2 27 
# 
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 
B2 C1  C2   SING Y N 1  
B2 C1  C8A  DOUB Y N 2  
B2 C1  H1   SING N N 3  
B2 C2  C3   DOUB Y N 4  
B2 C2  H2   SING N N 5  
B2 C3  C4   SING Y N 6  
B2 C3  H3   SING N N 7  
B2 C4  C4A  DOUB Y N 8  
B2 C4  F15  SING N N 9  
B2 C4A C5   SING N N 10 
B2 C4A C8A  SING Y N 11 
B2 C5  N6   DOUB N N 12 
B2 C5  N14  SING N N 13 
B2 N6  C7   SING N N 14 
B2 C7  N8   SING N N 15 
B2 C7  C9   SING N N 16 
B2 C7  H7   SING N N 17 
B2 N8  C8A  SING N N 18 
B2 N8  HN8  SING N N 19 
B2 C9  C10  DOUB Y N 20 
B2 C9  S13  SING Y N 21 
B2 C10 C11  SING Y N 22 
B2 C10 H10  SING N N 23 
B2 C11 C12  DOUB Y N 24 
B2 C11 H11  SING N N 25 
B2 C12 S13  SING Y N 26 
B2 C12 H12  SING N N 27 
B2 N14 H141 SING N N 28 
B2 N14 H142 SING N N 29 
# 
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 
B2 SMILES           ACDLabs              10.04 Fc3c1c(NC(N=C1N)c2sccc2)ccc3                                                                                  
B2 InChI            InChI                1.02b InChI=1/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1/f/h14H2 
B2 InChIKey         InChI                1.02b OGKZGPSVQKXXOY-QGLUJTGUDG                                                                                     
B2 SMILES_CANONICAL CACTVS               3.341 NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3                                                                             
B2 SMILES           CACTVS               3.341 NC1=N[CH](Nc2cccc(F)c12)c3sccc3                                                                               
B2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N                                                                         
B2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)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 
B2 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine 
B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine 
# 
