data_BPQ
# 
_chem_comp.id                                    BPQ 
_chem_comp.name                                  "tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-13 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        279.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPQ 
_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        3BLL 
_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 
BPQ C2   C2   C 0 1 N N N 15.618 16.492 23.468 4.390  -1.010 0.294  C2   BPQ 1  
BPQ N1   N1   N 0 1 N N N 16.839 16.920 23.747 3.337  -1.688 -0.247 N1   BPQ 2  
BPQ C6   C6   C 0 1 N N N 17.778 17.164 22.854 2.180  -1.043 -0.516 C6   BPQ 3  
BPQ O6   O6   O 0 1 N N N 18.914 17.566 23.163 1.231  -1.637 -1.000 O6   BPQ 4  
BPQ C5   C5   C 0 1 Y N N 17.392 16.928 21.452 2.099  0.336  -0.222 C5   BPQ 5  
BPQ C7   C7   C 0 1 Y N N 17.978 17.020 20.111 1.061  1.356  -0.361 C7   BPQ 6  
BPQ C10  C10  C 0 1 N N N 19.372 17.455 19.730 -0.328 1.157  -0.913 C10  BPQ 7  
BPQ N11  N11  N 0 1 N N N 19.730 18.786 20.183 -1.184 0.568  0.120  N11  BPQ 8  
BPQ C8   C8   C 0 1 Y N N 17.021 16.635 19.242 1.584  2.504  0.098  C8   BPQ 9  
BPQ N9   N9   N 0 1 Y N N 15.948 16.331 19.942 2.873  2.289  0.517  N9   BPQ 10 
BPQ C4   C4   C 0 1 Y N N 16.168 16.502 21.211 3.212  0.980  0.334  C4   BPQ 11 
BPQ N3   N3   N 0 1 N N N 15.224 16.269 22.276 4.326  0.272  0.572  N3   BPQ 12 
BPQ N2   N2   N 0 1 N N N 14.780 16.290 24.455 5.550  -1.691 0.563  N2   BPQ 13 
BPQ C14  C14  C 0 1 N N N 20.312 19.703 19.379 -2.477 0.300  -0.149 C14  BPQ 14 
BPQ O15  O15  O 0 1 N N N 20.649 19.477 18.228 -2.933 0.546  -1.248 O15  BPQ 15 
BPQ C20  C20  C 0 1 N N N 22.356 21.667 18.555 -4.690 -1.480 -0.737 C20  BPQ 16 
BPQ C17  C17  C 0 1 N N N 21.018 22.003 19.284 -4.646 -0.504 0.440  C17  BPQ 17 
BPQ C19  C19  C 0 1 N N N 21.349 23.026 20.409 -5.326 0.807  0.040  C19  BPQ 18 
BPQ C18  C18  C 0 1 N N N 19.999 22.640 18.293 -5.378 -1.114 1.637  C18  BPQ 19 
BPQ O16  O16  O 0 1 N N N 20.467 20.880 19.993 -3.264 -0.242 0.800  O16  BPQ 20 
BPQ HN1  HN1  H 0 1 N N N 17.067 17.070 24.709 3.420  -2.635 -0.439 HN1  BPQ 21 
BPQ H10  H10  H 0 1 N N N 20.082 16.744 20.178 -0.738 2.119  -1.220 H10  BPQ 22 
BPQ H10A H10A H 0 0 N N N 19.408 17.474 18.631 -0.285 0.489  -1.773 H10A BPQ 23 
BPQ HN11 HN11 H 0 0 N N N 19.538 19.036 21.132 -0.820 0.371  0.997  HN11 BPQ 24 
BPQ H8   H8   H 0 1 N N N 17.117 16.585 18.167 1.069  3.453  0.133  H8   BPQ 25 
BPQ HN9  HN9  H 0 1 N N N 15.084 16.013 19.551 3.457  2.968  0.888  HN9  BPQ 26 
BPQ HN2  HN2  H 0 1 N N N 15.189 16.495 25.344 5.613  -2.639 0.368  HN2  BPQ 27 
BPQ HN2A HN2A H 0 0 N N N 13.841 15.968 24.333 6.309  -1.224 0.948  HN2A BPQ 28 
BPQ H20  H20  H 0 1 N N N 22.175 21.588 17.473 -4.168 -1.046 -1.590 H20  BPQ 29 
BPQ H20A H20A H 0 0 N N N 23.088 22.465 18.747 -4.205 -2.414 -0.452 H20A BPQ 30 
BPQ H20B H20B H 0 0 N N N 22.748 20.711 18.932 -5.727 -1.677 -1.007 H20B BPQ 31 
BPQ H19  H19  H 0 1 N N N 21.427 22.500 21.372 -6.364 0.610  -0.230 H19  BPQ 32 
BPQ H19A H19A H 0 0 N N N 22.305 23.522 20.184 -5.295 1.503  0.879  H19A BPQ 33 
BPQ H19B H19B H 0 0 N N N 20.549 23.779 20.466 -4.805 1.242  -0.812 H19B BPQ 34 
BPQ H18  H18  H 0 1 N N N 19.036 22.790 18.803 -4.893 -2.048 1.921  H18  BPQ 35 
BPQ H18A H18A H 0 0 N N N 20.384 23.610 17.944 -5.346 -0.418 2.475  H18A BPQ 36 
BPQ H18B H18B H 0 0 N N N 19.857 21.970 17.432 -6.415 -1.311 1.367  H18B BPQ 37 
# 
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 
BPQ C2  N1   SING N N 1  
BPQ C2  N3   DOUB N N 2  
BPQ C2  N2   SING N N 3  
BPQ N1  C6   SING N N 4  
BPQ C6  O6   DOUB N N 5  
BPQ C6  C5   SING N N 6  
BPQ C5  C7   SING N N 7  
BPQ C5  C4   DOUB Y N 8  
BPQ C7  C10  SING Y N 9  
BPQ C7  C8   DOUB N N 10 
BPQ C10 N11  SING Y N 11 
BPQ N11 C14  SING N N 12 
BPQ C8  N9   SING N N 13 
BPQ N9  C4   SING N N 14 
BPQ C4  N3   SING N N 15 
BPQ C14 O15  DOUB N N 16 
BPQ C14 O16  SING Y N 17 
BPQ C20 C17  SING N N 18 
BPQ C17 C19  SING Y N 19 
BPQ C17 C18  SING N N 20 
BPQ C17 O16  SING N N 21 
BPQ N1  HN1  SING N N 22 
BPQ C10 H10  SING N N 23 
BPQ C10 H10A SING N N 24 
BPQ N11 HN11 SING N N 25 
BPQ C8  H8   SING N N 26 
BPQ N9  HN9  SING N N 27 
BPQ N2  HN2  SING N N 28 
BPQ N2  HN2A SING N N 29 
BPQ C20 H20  SING N N 30 
BPQ C20 H20A SING N N 31 
BPQ C20 H20B SING N N 32 
BPQ C19 H19  SING N N 33 
BPQ C19 H19A SING N N 34 
BPQ C19 H19B SING N N 35 
BPQ C18 H18  SING N N 36 
BPQ C18 H18A SING N N 37 
BPQ C18 H18B SING N N 38 
# 
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 
BPQ SMILES           ACDLabs              10.04 O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N                                                                                                   
BPQ InChI            InChI                1.02b InChI=1/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)/f/h14-15,17H,13H2 
BPQ InChIKey         InChI                1.02b RXVQMCMIOHBKNE-ZOCLNDJFCL                                                                                                               
BPQ SMILES_CANONICAL CACTVS               3.341 CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12                                                                                                
BPQ SMILES           CACTVS               3.341 CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12                                                                                                
BPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N                                                                                                
BPQ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)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 
BPQ "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate" 
BPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methyl]carbamate"   
# 
