data_BPG
# 
_chem_comp.id                                    BPG 
_chem_comp.name                                  "9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        299.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPG 
_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        1QHI 
_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 
BPG "C3'"  C3*  C 0 1 N N N 17.612 95.747  45.019 0.690  1.078  4.838  "C3'"  BPG 1  
BPG "O3'"  O3*  O 0 1 N N N 16.286 95.448  45.282 0.136  0.721  6.106  "O3'"  BPG 2  
BPG "C2'"  C2*  C 0 1 N N N 17.481 97.165  45.447 0.792  -0.168 3.958  "C2'"  BPG 3  
BPG C12    C12  C 0 1 N N N 18.859 97.652  45.624 1.386  0.213  2.600  C12    BPG 4  
BPG "C1'"  C1*  C 0 1 N N N 19.424 97.793  44.248 1.488  -1.033 1.719  "C1'"  BPG 5  
BPG N9     N9   N 0 1 Y N N 20.844 98.189  44.457 2.056  -0.668 0.419  N9     BPG 6  
BPG C4     C4   C 0 1 Y N N 21.954 97.343  44.631 1.355  -0.279 -0.689 C4     BPG 7  
BPG N3     N3   N 0 1 N N N 21.921 96.008  44.645 0.057  -0.099 -0.956 N3     BPG 8  
BPG C2     C2   C 0 1 N N N 23.125 95.443  44.785 -0.344 0.297  -2.143 C2     BPG 9  
BPG N2     N2   N 0 1 N N N 23.188 94.050  44.759 -1.688 0.461  -2.372 N2     BPG 10 
BPG N1     N1   N 0 1 N N N 24.265 96.194  44.905 0.535  0.550  -3.153 N1     BPG 11 
BPG C6     C6   C 0 1 N N N 24.332 97.581  44.895 1.863  0.397  -2.956 C6     BPG 12 
BPG O6     O6   O 0 1 N N N 25.390 98.197  45.017 2.658  0.621  -3.853 O6     BPG 13 
BPG C5     C5   C 0 1 Y N N 23.051 98.145  44.758 2.309  -0.029 -1.683 C5     BPG 14 
BPG N7     N7   N 0 1 Y N N 22.663 99.478  44.679 3.526  -0.282 -1.145 N7     BPG 15 
BPG C8     C8   C 0 1 Y N N 21.383 99.417  44.503 3.381  -0.658 0.092  C8     BPG 16 
BPG C04    C04  C 0 1 Y N N 20.171 91.205  44.103 -4.448 -0.627 0.551  C04    BPG 17 
BPG C05    C05  C 0 1 Y N N 19.917 92.534  43.795 -4.705 0.454  -0.271 C05    BPG 18 
BPG C06    C06  C 0 1 Y N N 20.914 93.487  43.981 -3.792 0.818  -1.241 C06    BPG 19 
BPG C01    C01  C 0 1 Y N N 22.155 93.120  44.503 -2.615 0.096  -1.391 C01    BPG 20 
BPG C02    C02  C 0 1 Y N N 22.411 91.796  44.793 -2.363 -0.993 -0.567 C02    BPG 21 
BPG C03    C03  C 0 1 Y N N 21.421 90.837  44.606 -3.277 -1.348 0.404  C03    BPG 22 
BPG "H3'1" 1H3* H 0 0 N N N 18.401 95.120  45.496 0.046  1.812  4.354  "H3'1" BPG 23 
BPG "H3'2" 2H3* H 0 0 N N N 18.010 95.536  43.999 1.683  1.503  4.983  "H3'2" BPG 24 
BPG "H3'"  H3*  H 0 1 N N N 16.369 94.542  45.008 0.088  1.533  6.629  "H3'"  BPG 25 
BPG "H2'1" 1H2* H 0 0 N N N 16.871 97.788  44.752 1.436  -0.903 4.442  "H2'1" BPG 26 
BPG "H2'2" 2H2* H 0 0 N N N 16.837 97.303  46.347 -0.200 -0.594 3.813  "H2'2" BPG 27 
BPG H121   1H12 H 0 0 N N N 18.927 98.584  46.231 0.742  0.947  2.116  H121   BPG 28 
BPG H122   2H12 H 0 0 N N N 19.475 97.009  46.294 2.379  0.638  2.744  H122   BPG 29 
BPG "H1'1" 1H1* H 0 0 N N N 19.295 96.886  43.611 2.132  -1.768 2.203  "H1'1" BPG 30 
BPG "H1'2" 2H1* H 0 0 N N N 18.851 98.490  43.592 0.495  -1.459 1.575  "H1'2" BPG 31 
BPG HN21   1HN2 H 0 0 N N N 23.579 93.779  45.660 -1.995 0.831  -3.215 HN21   BPG 32 
BPG HN1    HN1  H 0 1 N N N 25.137 95.676  45.010 0.206  0.843  -4.017 HN1    BPG 33 
BPG H8     H8   H 0 1 N N N 20.794 100.344 44.399 4.188  -0.921 0.759  H8     BPG 34 
BPG H041   1H04 H 0 0 N N N 19.385 90.446  43.949 -5.163 -0.909 1.309  H041   BPG 35 
BPG H051   1H05 H 0 0 N N N 18.929 92.831  43.404 -5.620 1.015  -0.154 H051   BPG 36 
BPG H061   1H06 H 0 0 N N N 20.719 94.539  43.713 -3.993 1.663  -1.882 H061   BPG 37 
BPG H021   1H02 H 0 0 N N N 23.404 91.504  45.173 -1.449 -1.557 -0.681 H021   BPG 38 
BPG H031   1H03 H 0 0 N N N 21.627 89.783  44.857 -3.080 -2.193 1.048  H031   BPG 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 
BPG "C3'" "O3'"  SING N N 1  
BPG "C3'" "C2'"  SING N N 2  
BPG "C3'" "H3'1" SING N N 3  
BPG "C3'" "H3'2" SING N N 4  
BPG "O3'" "H3'"  SING N N 5  
BPG "C2'" C12    SING N N 6  
BPG "C2'" "H2'1" SING N N 7  
BPG "C2'" "H2'2" SING N N 8  
BPG C12   "C1'"  SING N N 9  
BPG C12   H121   SING N N 10 
BPG C12   H122   SING N N 11 
BPG "C1'" N9     SING N N 12 
BPG "C1'" "H1'1" SING N N 13 
BPG "C1'" "H1'2" SING N N 14 
BPG N9    C4     SING Y N 15 
BPG N9    C8     SING Y N 16 
BPG C4    N3     SING N N 17 
BPG C4    C5     DOUB Y N 18 
BPG N3    C2     DOUB N N 19 
BPG C2    N2     SING N N 20 
BPG C2    N1     SING N N 21 
BPG N2    C01    SING N N 22 
BPG N2    HN21   SING N N 23 
BPG N1    C6     SING N N 24 
BPG N1    HN1    SING N N 25 
BPG C6    O6     DOUB N N 26 
BPG C6    C5     SING N N 27 
BPG C5    N7     SING Y N 28 
BPG N7    C8     DOUB Y N 29 
BPG C8    H8     SING N N 30 
BPG C04   C05    DOUB Y N 31 
BPG C04   C03    SING Y N 32 
BPG C04   H041   SING N N 33 
BPG C05   C06    SING Y N 34 
BPG C05   H051   SING N N 35 
BPG C06   C01    DOUB Y N 36 
BPG C06   H061   SING N N 37 
BPG C01   C02    SING Y N 38 
BPG C02   C03    DOUB Y N 39 
BPG C02   H021   SING N N 40 
BPG C03   H031   SING N N 41 
# 
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 
BPG SMILES           ACDLabs              10.04 "O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO"                                                                                                
BPG SMILES_CANONICAL CACTVS               3.341 "OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3"                                                                                                
BPG SMILES           CACTVS               3.341 "OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3"                                                                                                
BPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2"                                                                                              
BPG SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2"                                                                                              
BPG InChI            InChI                1.03  "InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)" 
BPG InChIKey         InChI                1.03  JHBXNPBKSPYOFT-UHFFFAOYSA-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 
BPG "SYSTEMATIC NAME" ACDLabs              10.04 "9-(4-hydroxybutyl)-2-(phenylamino)-1,9-dihydro-6H-purin-6-one" 
BPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-(4-hydroxybutyl)-2-phenylazanyl-1H-purin-6-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 
BPG "Create component"  1999-07-08 RCSB 
BPG "Modify descriptor" 2011-06-04 RCSB 
# 
