data_UAN
# 
_chem_comp.id                                    UAN 
_chem_comp.name                                  "9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-06 
_chem_comp.pdbx_modified_date                    2016-07-15 
_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                        179.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAN 
_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        5FSL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
UAN O    O    O 0 1 N N N 17.462 19.573 6.199 -0.222 -2.991 0.001  O    UAN 1  
UAN C2   C2   C 0 1 N N N 17.038 20.152 5.183 0.053  -1.803 0.002  C2   UAN 2  
UAN N1   N1   N 0 1 N N N 17.818 21.051 4.463 1.339  -1.390 -0.001 N1   UAN 3  
UAN C3   C3   C 0 1 Y N N 15.701 20.007 4.612 -0.967 -0.823 0.001  C3   UAN 4  
UAN N4   N4   N 0 1 Y N N 14.675 19.127 4.914 -2.322 -0.871 -0.002 N4   UAN 5  
UAN C5   C5   C 0 1 Y N N 13.742 19.429 4.036 -2.795 0.341  -0.002 C5   UAN 6  
UAN N3   N3   N 0 1 Y N N 14.148 20.320 3.097 -1.768 1.239  -0.000 N3   UAN 7  
UAN C6   C6   C 0 1 N N N 13.376 20.741 1.927 -1.893 2.699  0.000  C6   UAN 8  
UAN C4   C4   C 0 1 Y N N 15.396 20.731 3.473 -0.599 0.527  0.002  C4   UAN 9  
UAN N2   N2   N 0 1 N N N 16.193 21.577 2.798 0.697  0.860  0.004  N2   UAN 10 
UAN C1   C1   C 0 1 N N N 17.380 21.733 3.356 1.635  -0.060 0.000  C1   UAN 11 
UAN N    N    N 0 1 N N N 18.276 22.497 2.734 2.951  0.330  -0.002 N    UAN 12 
UAN C    C    C 0 1 N N N 17.976 23.328 1.580 3.293  1.755  -0.001 C    UAN 13 
UAN H1   H1   H 0 1 N N N 18.756 21.210 4.771 2.056  -2.044 -0.004 H1   UAN 14 
UAN H5   H5   H 0 1 N N N 12.748 19.008 4.061 -3.844 0.598  -0.004 H5   UAN 15 
UAN H61C H61C H 0 0 N N N 13.959 21.471 1.346 -1.925 3.060  1.028  H61C UAN 16 
UAN H62C H62C H 0 0 N N N 13.155 19.865 1.299 -1.036 3.137  -0.512 H62C UAN 17 
UAN H63C H63C H 0 0 N N N 12.434 21.203 2.257 -2.809 2.985  -0.515 H63C UAN 18 
UAN H    H    H 0 1 N N N 19.213 22.499 3.083 3.655  -0.337 -0.004 H    UAN 19 
UAN HC1  HC1  H 0 1 N N N 18.887 23.855 1.260 2.876  2.229  -0.889 HC1  UAN 20 
UAN HC2  HC2  H 0 1 N N N 17.611 22.695 0.758 2.880  2.227  0.891  HC2  UAN 21 
UAN HC3  HC3  H 0 1 N N N 17.202 24.063 1.848 4.377  1.868  -0.003 HC3  UAN 22 
# 
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 
UAN O  C2   DOUB N N 1  
UAN C2 N1   SING N N 2  
UAN C2 C3   SING N N 3  
UAN N1 C1   SING N N 4  
UAN C3 N4   SING Y N 5  
UAN C3 C4   DOUB Y N 6  
UAN N4 C5   DOUB Y N 7  
UAN C5 N3   SING Y N 8  
UAN N3 C6   SING N N 9  
UAN N3 C4   SING Y N 10 
UAN C4 N2   SING N N 11 
UAN N2 C1   DOUB N N 12 
UAN C1 N    SING N N 13 
UAN N  C    SING N N 14 
UAN N1 H1   SING N N 15 
UAN C5 H5   SING N N 16 
UAN C6 H61C SING N N 17 
UAN C6 H62C SING N N 18 
UAN C6 H63C SING N N 19 
UAN N  H    SING N N 20 
UAN C  HC1  SING N N 21 
UAN C  HC2  SING N N 22 
UAN C  HC3  SING N N 23 
# 
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 
UAN InChI            InChI                1.03  "InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13)" 
UAN InChIKey         InChI                1.03  VUUPVSDSPZJFFN-UHFFFAOYSA-N                                                     
UAN SMILES_CANONICAL CACTVS               3.385 "CNC1=Nc2n(C)cnc2C(=O)N1"                                                       
UAN SMILES           CACTVS               3.385 "CNC1=Nc2n(C)cnc2C(=O)N1"                                                       
UAN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC1=Nc2c(ncn2C)C(=O)N1"                                                       
UAN SMILES           "OpenEye OEToolkits" 1.7.6 "CNC1=Nc2c(ncn2C)C(=O)N1"                                                       
# 
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 
UAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-methyl-2-(methylamino)-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 
UAN "Create component" 2016-01-06 EBI  
UAN "Initial release"  2016-07-20 RCSB 
# 
