data_B00
# 
_chem_comp.id                                    B00 
_chem_comp.name                                  "2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-26 
_chem_comp.pdbx_modified_date                    2012-10-19 
_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                        241.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B00 
_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        3VV6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
B00 O   O   O 0 1 N N N 16.685 42.302 -10.149 -3.336 -0.600 1.748  O   B00 1  
B00 C1  C1  C 0 1 N N N 16.425 41.279 -9.480  -2.467 -0.505 0.896  C1  B00 2  
B00 N2  N2  N 0 1 N N N 15.807 41.383 -8.208  -2.468 0.527  0.025  N2  B00 3  
B00 C5  C5  C 0 1 N N N 15.490 42.719 -7.685  -3.517 1.547  0.095  C5  B00 4  
B00 C4  C4  C 0 1 N N N 15.548 40.192 -7.466  -1.490 0.616  -0.917 C4  B00 5  
B00 N3  N3  N 0 1 N N N 14.969 40.242 -6.230  -1.498 1.665  -1.796 N3  B00 6  
B00 N1  N1  N 0 1 N N N 15.872 38.985 -8.004  -0.536 -0.290 -0.997 N1  B00 7  
B00 C3  C3  C 0 1 N N N 16.469 38.864 -9.231  -0.492 -1.325 -0.162 C3  B00 8  
B00 C2  C2  C 0 1 N N N 16.739 40.016 -9.985  -1.443 -1.464 0.808  C2  B00 9  
B00 C6  C6  C 0 1 N N S 16.788 37.508 -9.775  0.613  -2.343 -0.282 C6  B00 10 
B00 C14 C14 C 0 1 N N N 17.709 37.582 -11.001 1.532  -2.246 -1.501 C14 B00 11 
B00 C7  C7  C 0 1 N N R 18.242 37.007 -9.686  2.051  -1.847 -0.118 C7  B00 12 
B00 C8  C8  C 0 1 Y N N 19.207 37.889 -8.965  2.254  -0.378 0.151  C8  B00 13 
B00 C13 C13 C 0 1 Y N N 19.108 38.060 -7.574  2.885  0.031  1.311  C13 B00 14 
B00 C12 C12 C 0 1 Y N N 20.009 38.875 -6.884  3.071  1.379  1.558  C12 B00 15 
B00 C11 C11 C 0 1 Y N N 21.033 39.514 -7.587  2.626  2.317  0.646  C11 B00 16 
B00 C10 C10 C 0 1 Y N N 21.146 39.342 -8.966  1.994  1.908  -0.514 C10 B00 17 
B00 C9  C9  C 0 1 Y N N 20.245 38.525 -9.658  1.814  0.560  -0.764 C9  B00 18 
B00 H1  H1  H 0 1 N N N 15.018 42.624 -6.696  -4.204 1.307  0.907  H1  B00 19 
B00 H2  H2  H 0 1 N N N 16.416 43.306 -7.594  -3.065 2.522  0.277  H2  B00 20 
B00 H3  H3  H 0 1 N N N 14.799 43.228 -8.373  -4.063 1.571  -0.848 H3  B00 21 
B00 H4  H4  H 0 1 N N N 14.787 39.396 -5.729  -2.195 2.337  -1.744 H4  B00 22 
B00 H5  H5  H 0 1 N N N 14.727 41.124 -5.826  -0.805 1.737  -2.471 H5  B00 23 
B00 H6  H6  H 0 1 N N N 17.192 39.925 -10.961 -1.411 -2.298 1.492  H6  B00 24 
B00 H7  H7  H 0 1 N N N 15.991 36.750 -9.784  0.378  -3.339 0.094  H7  B00 25 
B00 H8  H8  H 0 1 N N N 17.534 36.918 -11.860 1.903  -3.178 -1.928 H8  B00 26 
B00 H9  H9  H 0 1 N N N 18.069 38.558 -11.359 1.338  -1.446 -2.216 H9  B00 27 
B00 H10 H10 H 0 1 N N N 18.396 35.919 -9.636  2.762  -2.516 0.365  H10 B00 28 
B00 H11 H11 H 0 1 N N N 18.324 37.554 -7.030  3.232  -0.701 2.024  H11 B00 29 
B00 H12 H12 H 0 1 N N N 19.915 39.010 -5.817  3.564  1.698  2.464  H12 B00 30 
B00 H13 H13 H 0 1 N N N 21.738 40.142 -7.062  2.770  3.369  0.839  H13 B00 31 
B00 H14 H14 H 0 1 N N N 21.936 39.844 -9.505  1.646  2.641  -1.227 H14 B00 32 
B00 H15 H15 H 0 1 N N N 20.350 38.385 -10.724 1.321  0.240  -1.670 H15 B00 33 
# 
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 
B00 C14 C6  SING N N 1  
B00 C14 C7  SING N N 2  
B00 O   C1  DOUB N N 3  
B00 C2  C1  SING N N 4  
B00 C2  C3  DOUB N N 5  
B00 C6  C7  SING N N 6  
B00 C6  C3  SING N N 7  
B00 C7  C8  SING N N 8  
B00 C9  C10 DOUB Y N 9  
B00 C9  C8  SING Y N 10 
B00 C1  N2  SING N N 11 
B00 C3  N1  SING N N 12 
B00 C10 C11 SING Y N 13 
B00 C8  C13 DOUB Y N 14 
B00 N2  C5  SING N N 15 
B00 N2  C4  SING N N 16 
B00 N1  C4  DOUB N N 17 
B00 C11 C12 DOUB Y N 18 
B00 C13 C12 SING Y N 19 
B00 C4  N3  SING N N 20 
B00 C5  H1  SING N N 21 
B00 C5  H2  SING N N 22 
B00 C5  H3  SING N N 23 
B00 N3  H4  SING N N 24 
B00 N3  H5  SING N N 25 
B00 C2  H6  SING N N 26 
B00 C6  H7  SING N N 27 
B00 C14 H8  SING N N 28 
B00 C14 H9  SING N N 29 
B00 C7  H10 SING N N 30 
B00 C13 H11 SING N N 31 
B00 C12 H12 SING N N 32 
B00 C11 H13 SING N N 33 
B00 C10 H14 SING N N 34 
B00 C9  H15 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 
B00 SMILES           ACDLabs              12.01 "O=C1C=C(N=C(N)N1C)C3CC3c2ccccc2"                                                                                          
B00 InChI            InChI                1.03  "InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1" 
B00 InChIKey         InChI                1.03  VTVXXFGROBMFAL-QWRGUYRKSA-N                                                                                                
B00 SMILES_CANONICAL CACTVS               3.370 "CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N"                                                                                  
B00 SMILES           CACTVS               3.370 "CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N"                                                                                    
B00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3"                                                                                  
B00 SMILES           "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)C2CC2c3ccccc3"                                                                                          
# 
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 
B00 "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one" 
B00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4-one"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B00 "Create component" 2012-07-26 PDBJ 
B00 "Initial release"  2012-10-19 RCSB 
# 
