data_N8Y
# 
_chem_comp.id                                    N8Y 
_chem_comp.name                                  6-methoxyquinazolin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-23 
_chem_comp.pdbx_modified_date                    2016-09-30 
_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                        175.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N8Y 
_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        5AQR 
_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 
N8Y N1 N2 N 0 1 N N N 204.168 -4.485  64.435 -1.866 2.393  0.003  N2 N8Y 1  
N8Y C1 C6 C 0 1 Y N N 203.516 -4.980  63.370 -1.832 1.014  0.002  C6 N8Y 2  
N8Y N2 N  N 0 1 Y N N 202.849 -4.114  62.560 -2.952 0.306  0.002  N  N8Y 3  
N8Y C2 C7 C 0 1 Y N N 202.229 -4.633  61.499 -2.932 -1.018 0.000  C7 N8Y 4  
N8Y N3 N1 N 0 1 Y N N 202.165 -5.888  61.118 -1.822 -1.716 -0.000 N1 N8Y 5  
N8Y C3 C  C 0 1 Y N N 202.821 -6.784  61.921 -0.630 -1.099 -0.000 C  N8Y 6  
N8Y C4 C5 C 0 1 Y N N 203.534 -6.397  63.085 -0.598 0.317  -0.005 C5 N8Y 7  
N8Y C5 C4 C 0 1 Y N N 204.170 -7.395  63.854 0.631  0.984  -0.006 C4 N8Y 8  
N8Y C6 C3 C 0 1 Y N N 204.089 -8.709  63.482 1.798  0.250  -0.001 C3 N8Y 9  
N8Y O1 O  O 0 1 N N N 204.649 -9.764  64.155 2.997  0.891  -0.002 O  N8Y 10 
N8Y C7 C8 C 0 1 N N N 205.387 -9.492  65.342 4.169  0.074  0.003  C8 N8Y 11 
N8Y C8 C2 C 0 1 Y N N 203.394 -9.087  62.344 1.760  -1.146 0.004  C2 N8Y 12 
N8Y C9 C1 C 0 1 Y N N 202.773 -8.152  61.577 0.574  -1.816 -0.001 C1 N8Y 13 
N8Y H1 H1 H 0 1 N N N 204.052 -3.492  64.466 -2.717 2.857  0.004  H1 N8Y 14 
N8Y H2 H2 H 0 1 N N N 203.797 -4.890  65.271 -1.038 2.899  0.007  H2 N8Y 15 
N8Y H3 H3 H 0 1 N N N 201.710 -3.926  60.869 -3.874 -1.548 0.000  H3 N8Y 16 
N8Y H4 H4 H 0 1 N N N 204.723 -7.120  64.740 0.666  2.063  -0.010 H4 N8Y 17 
N8Y H5 H5 H 0 1 N N N 205.769 -10.435 65.761 5.055  0.710  0.002  H5 N8Y 18 
N8Y H6 H6 H 0 1 N N N 206.231 -8.828  65.105 4.172  -0.552 0.896  H6 N8Y 19 
N8Y H7 H7 H 0 1 N N N 204.731 -9.003  66.077 4.175  -0.558 -0.885 H7 N8Y 20 
N8Y H8 H8 H 0 1 N N N 203.346 -10.129 62.065 2.686  -1.703 0.008  H8 N8Y 21 
N8Y H9 H9 H 0 1 N N N 202.236 -8.460  60.692 0.561  -2.895 -0.002 H9 N8Y 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 
N8Y N3 C2 DOUB Y N 1  
N8Y N3 C3 SING Y N 2  
N8Y C2 N2 SING Y N 3  
N8Y C9 C3 DOUB Y N 4  
N8Y C9 C8 SING Y N 5  
N8Y C3 C4 SING Y N 6  
N8Y C8 C6 DOUB Y N 7  
N8Y N2 C1 DOUB Y N 8  
N8Y C4 C1 SING Y N 9  
N8Y C4 C5 DOUB Y N 10 
N8Y C1 N1 SING N N 11 
N8Y C6 C5 SING Y N 12 
N8Y C6 O1 SING N N 13 
N8Y O1 C7 SING N N 14 
N8Y N1 H1 SING N N 15 
N8Y N1 H2 SING N N 16 
N8Y C2 H3 SING N N 17 
N8Y C5 H4 SING N N 18 
N8Y C7 H5 SING N N 19 
N8Y C7 H6 SING N N 20 
N8Y C7 H7 SING N N 21 
N8Y C8 H8 SING N N 22 
N8Y C9 H9 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 
N8Y InChI            InChI                1.03  "InChI=1S/C9H9N3O/c1-13-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)" 
N8Y InChIKey         InChI                1.03  QVBPHARYACNVKM-UHFFFAOYSA-N                                                   
N8Y SMILES_CANONICAL CACTVS               3.385 "COc1ccc2ncnc(N)c2c1"                                                         
N8Y SMILES           CACTVS               3.385 "COc1ccc2ncnc(N)c2c1"                                                         
N8Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)c(ncn2)N"                                                       
N8Y SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2c(c1)c(ncn2)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 
N8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-methoxyquinazolin-4-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N8Y "Create component" 2015-09-23 EBI  
N8Y "Initial release"  2016-10-05 RCSB 
# 
