data_ANG
# 
_chem_comp.id                                    ANG 
_chem_comp.name                                  8-AMINOGUANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-13 
_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                        166.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANG 
_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        1LWV 
_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 
ANG N9  N9  N 0 1 Y N N 20.466 23.538 33.629 1.309  -0.000 -1.538 N9  ANG 1  
ANG C4  C4  C 0 1 Y N N 20.394 23.940 32.318 0.824  0.000  -0.254 C4  ANG 2  
ANG N3  N3  N 0 1 N N N 20.422 25.215 31.876 1.394  0.000  0.955  N3  ANG 3  
ANG C2  C2  C 0 1 N N N 20.347 25.277 30.552 0.666  0.000  2.049  C2  ANG 4  
ANG N2  N2  N 0 1 N N N 20.367 26.469 29.928 1.296  0.001  3.270  N2  ANG 5  
ANG N1  N1  N 0 1 N N N 20.251 24.176 29.737 -0.695 -0.004 2.007  N1  ANG 6  
ANG C6  C6  C 0 1 N N N 20.218 22.858 30.172 -1.340 0.000  0.819  C6  ANG 7  
ANG O6  O6  O 0 1 N N N 20.130 21.948 29.350 -2.559 0.001  0.771  O6  ANG 8  
ANG C5  C5  C 0 1 Y N N 20.298 22.771 31.581 -0.569 0.000  -0.363 C5  ANG 9  
ANG N7  N7  N 0 1 Y N N 20.306 21.660 32.414 -0.873 0.000  -1.688 N7  ANG 10 
ANG C8  C8  C 0 1 Y N N 20.413 22.163 33.612 0.234  0.000  -2.385 C8  ANG 11 
ANG N8  N8  N 0 1 N N N 20.472 21.405 34.717 0.307  -0.000 -3.766 N8  ANG 12 
ANG H9  H9  H 0 1 N N N 20.543 24.139 34.449 2.244  -0.000 -1.798 H9  ANG 13 
ANG H21 1H2 H 0 1 N N N 21.201 26.974 30.227 2.265  0.000  3.316  H21 ANG 14 
ANG H22 2H2 H 0 1 N N N 20.309 26.517 28.911 0.771  0.005  4.086  H22 ANG 15 
ANG H1  H1  H 0 1 N N N 20.200 24.350 28.733 -1.204 -0.004 2.833  H1  ANG 16 
ANG H81 1H8 H 0 1 N N N 19.735 21.728 35.344 -0.505 -0.000 -4.294 H81 ANG 17 
ANG H82 2H8 H 0 1 N N N 20.433 20.386 34.704 1.172  -0.001 -4.206 H82 ANG 18 
# 
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 
ANG N9 C4  SING Y N 1  
ANG N9 C8  SING Y N 2  
ANG N9 H9  SING N N 3  
ANG C4 N3  SING N N 4  
ANG C4 C5  DOUB Y N 5  
ANG N3 C2  DOUB N N 6  
ANG C2 N2  SING N N 7  
ANG C2 N1  SING N N 8  
ANG N2 H21 SING N N 9  
ANG N2 H22 SING N N 10 
ANG N1 C6  SING N N 11 
ANG N1 H1  SING N N 12 
ANG C6 O6  DOUB N N 13 
ANG C6 C5  SING N N 14 
ANG C5 N7  SING Y N 15 
ANG N7 C8  DOUB Y N 16 
ANG C8 N8  SING N N 17 
ANG N8 H81 SING N N 18 
ANG N8 H82 SING N N 19 
# 
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 
ANG SMILES           ACDLabs              10.04 "O=C1c2nc(nc2N=C(N1)N)N"                                                  
ANG SMILES_CANONICAL CACTVS               3.341 "NC1=Nc2[nH]c(N)nc2C(=O)N1"                                               
ANG SMILES           CACTVS               3.341 "NC1=Nc2[nH]c(N)nc2C(=O)N1"                                               
ANG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c12c([nH]c(n1)N)N=C(NC2=O)N"                                             
ANG SMILES           "OpenEye OEToolkits" 1.5.0 "c12c([nH]c(n1)N)N=C(NC2=O)N"                                             
ANG InChI            InChI                1.03  "InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)" 
ANG InChIKey         InChI                1.03  WYDKPTZGVLTYPG-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 
ANG "SYSTEMATIC NAME" ACDLabs              10.04 2,8-diamino-1,9-dihydro-6H-purin-6-one 
ANG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,8-diamino-1,9-dihydropurin-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 
ANG "Create component"  2002-06-13 RCSB 
ANG "Modify descriptor" 2011-06-04 RCSB 
# 
