data_1CE
# 
_chem_comp.id                                    1CE 
_chem_comp.name                                  3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-03 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        288.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CE 
_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        3G34 
_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 
1CE O20  O20  O 0 1 N N N 27.411 101.968 -23.962 0.516  -1.408 1.094  O20  1CE 1  
1CE C12  C12  C 0 1 N N N 26.269 102.145 -24.444 0.381  -0.233 0.802  C12  1CE 2  
1CE N7   N7   N 0 1 N N N 25.448 103.116 -23.994 1.411  0.628  0.920  N7   1CE 3  
1CE C6   C6   C 0 1 N N N 25.881 103.992 -22.903 2.709  0.149  1.404  C6   1CE 4  
1CE C3   C3   C 0 1 Y N N 25.696 103.234 -21.612 3.546  -0.301 0.234  C3   1CE 5  
1CE N2   N2   N 0 1 Y N N 24.544 103.148 -20.907 3.521  -1.479 -0.339 N2   1CE 6  
1CE N4   N4   N 0 1 Y N N 26.656 102.515 -20.990 4.460  0.432  -0.429 N4   1CE 7  
1CE N5   N5   N 0 1 Y N N 26.110 101.945 -19.833 4.949  -0.320 -1.357 N5   1CE 8  
1CE N1   N1   N 0 1 Y N N 24.770 102.347 -19.777 4.379  -1.473 -1.300 N1   1CE 9  
1CE C11  C11  C 0 1 Y N N 25.790 101.273 -25.543 -0.872 0.261  0.321  C11  1CE 10 
1CE C13  C13  C 0 1 Y N N 26.383 100.117 -26.304 -2.121 -0.455 0.102  C13  1CE 11 
1CE C16  C16  C 0 1 N N N 27.742 99.486  -26.130 -2.277 -1.945 0.375  C16  1CE 12 
1CE C17  C17  C 0 1 N N N 27.721 98.104  -26.800 -3.767 -2.279 0.459  C17  1CE 13 
1CE C18  C18  C 0 1 N N N 27.140 98.086  -28.224 -4.478 -1.711 -0.773 C18  1CE 14 
1CE C19  C19  C 0 1 N N N 25.653 98.456  -28.299 -4.511 -0.184 -0.670 C19  1CE 15 
1CE C14  C14  C 0 1 Y N N 25.445 99.595  -27.337 -3.111 0.315  -0.359 C14  1CE 16 
1CE S15  S15  S 0 1 Y N N 23.898 100.493 -27.364 -2.584 1.978  -0.558 S15  1CE 17 
1CE C10  C10  C 0 1 Y N N 24.424 101.564 -26.042 -0.961 1.610  0.006  C10  1CE 18 
1CE N9   N9   N 0 1 N N N 23.696 102.572 -25.503 0.121  2.404  0.160  N9   1CE 19 
1CE C8   C8   C 0 1 N N N 24.214 103.311 -24.505 1.254  1.937  0.594  C8   1CE 20 
1CE H6   H6   H 0 1 N N N 26.939 104.265 -23.034 3.221  0.955  1.929  H6   1CE 21 
1CE H6A  H6A  H 0 1 N N N 25.290 104.920 -22.895 2.556  -0.688 2.085  H6A  1CE 22 
1CE HN4  HN4  H 0 1 N N N 27.599 102.408 -21.304 4.706  1.352  -0.243 HN4  1CE 23 
1CE H16  H16  H 0 1 N N N 28.510 100.118 -26.600 -1.820 -2.514 -0.435 H16  1CE 24 
1CE H16A H16A H 0 0 N N N 27.978 99.385  -25.060 -1.792 -2.196 1.318  H16A 1CE 25 
1CE H17  H17  H 0 1 N N N 28.759 97.744  -26.857 -3.898 -3.360 0.489  H17  1CE 26 
1CE H17A H17A H 0 0 N N N 27.065 97.469  -26.187 -4.190 -1.834 1.360  H17A 1CE 27 
1CE H18  H18  H 0 1 N N N 27.701 98.814  -28.828 -3.938 -2.004 -1.674 H18  1CE 28 
1CE H18A H18A H 0 0 N N N 27.232 97.054  -28.594 -5.497 -2.095 -0.816 H18A 1CE 29 
1CE H19  H19  H 0 1 N N N 25.384 98.762  -29.321 -4.848 0.239  -1.616 H19  1CE 30 
1CE H19A H19A H 0 0 N N N 25.018 97.597  -28.038 -5.190 0.113  0.129  H19A 1CE 31 
1CE H8   H8   H 0 1 N N N 23.609 104.104 -24.090 2.093  2.608  0.697  H8   1CE 32 
# 
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 
1CE O20 C12  DOUB N N 1  
1CE C12 N7   SING N N 2  
1CE C12 C11  SING N N 3  
1CE N7  C6   SING N N 4  
1CE N7  C8   SING N N 5  
1CE C6  C3   SING N N 6  
1CE C3  N2   DOUB N N 7  
1CE C3  N4   SING N N 8  
1CE N2  N1   SING Y N 9  
1CE N4  N5   SING Y N 10 
1CE N5  N1   DOUB Y N 11 
1CE C11 C13  SING Y N 12 
1CE C11 C10  DOUB N N 13 
1CE C13 C16  SING Y N 14 
1CE C13 C14  DOUB Y N 15 
1CE C16 C17  SING Y N 16 
1CE C17 C18  SING N N 17 
1CE C18 C19  SING Y N 18 
1CE C19 C14  SING N N 19 
1CE C14 S15  SING N N 20 
1CE S15 C10  SING N N 21 
1CE C10 N9   SING N N 22 
1CE N9  C8   DOUB N N 23 
1CE C6  H6   SING N N 24 
1CE C6  H6A  SING N N 25 
1CE N4  HN4  SING N N 26 
1CE C16 H16  SING N N 27 
1CE C16 H16A SING N N 28 
1CE C17 H17  SING N N 29 
1CE C17 H17A SING N N 30 
1CE C18 H18  SING Y N 31 
1CE C18 H18A SING Y N 32 
1CE C19 H19  SING N N 33 
1CE C19 H19A SING N N 34 
1CE C8  H8   SING N N 35 
# 
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 
1CE SMILES           ACDLabs              10.04 O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4                                                                                  
1CE InChI            InChI                1.02b InChI=1/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)/f/h14H 
1CE InChIKey         InChI                1.02b QSBQXAOOVSQABJ-YHMJCDSICZ                                                                                         
1CE SMILES_CANONICAL CACTVS               3.341 O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13                                                                               
1CE SMILES           CACTVS               3.341 O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13                                                                               
1CE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1                                                                           
1CE SMILES           "OpenEye OEToolkits" 1.5.0 C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1                                                                           
# 
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 
1CE "SYSTEMATIC NAME" ACDLabs              10.04 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one      
1CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one 
# 
