data_4AO
# 
_chem_comp.id                                    4AO 
_chem_comp.name                                  "2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-20 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        245.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4AO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4YCY 
_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 
4AO C4  C1  C 0 1 Y N N -2.274 8.532  13.317 2.725  -0.703 0.268  C4  4AO 1  
4AO C5  C2  C 0 1 Y N N -2.820 9.501  12.536 3.700  0.244  0.378  C5  4AO 2  
4AO C6  C3  C 0 1 Y N N -2.440 9.629  11.211 3.405  1.596  0.223  C6  4AO 3  
4AO N1  N1  N 0 1 Y N N 0.116  5.783  12.949 -0.858 -0.804 -0.389 N1  4AO 4  
4AO C7  C4  C 0 1 Y N N -1.512 8.801  10.628 2.135  2.011  -0.043 C7  4AO 5  
4AO C8  C5  C 0 1 Y N N -0.933 7.775  11.431 1.107  1.064  -0.163 C8  4AO 6  
4AO N2  N2  N 0 1 N N N 1.241  5.003  11.065 -2.377 0.901  -0.796 N2  4AO 7  
4AO C9  C6  C 0 1 Y N N 0.429  5.960  11.655 -1.104 0.501  -0.531 C9  4AO 8  
4AO C10 C7  C 0 1 N N N 1.654  5.070  9.785  -3.229 1.084  0.191  C10 4AO 9  
4AO C11 C8  C 0 1 N N N -1.099 8.960  9.189  1.836  3.479  -0.207 C11 4AO 10 
4AO N3  N3  N 0 1 N N N 2.352  4.074  9.268  -2.805 0.980  1.489  N3  4AO 11 
4AO N4  N4  N 0 1 N N N 1.341  6.115  9.046  -4.538 1.378  -0.079 N4  4AO 12 
4AO C2  C9  C 0 1 Y N N -0.719 6.572  13.549 0.359  -1.251 -0.135 C2  4AO 13 
4AO O   O1  O 0 1 N N N -0.985 6.373  14.853 0.595  -2.576 0.006  O   4AO 14 
4AO N   N5  N 0 1 Y N N -0.034 6.928  10.845 -0.157 1.422  -0.424 N   4AO 15 
4AO C3  C10 C 0 1 Y N N -1.313 7.633  12.793 1.411  -0.311 -0.010 C3  4AO 16 
4AO H1  H1  H 0 1 N N N -2.577 8.446  14.350 2.967  -1.749 0.389  H1  4AO 17 
4AO H2  H2  H 0 1 N N N -3.555 10.175 12.951 4.715  -0.058 0.589  H2  4AO 18 
4AO H3  H3  H 0 1 N N N -2.890 10.408 10.614 4.195  2.327  0.315  H3  4AO 19 
4AO H5  H5  H 0 1 N N N -0.242 9.647  9.127  1.950  3.759  -1.255 H5  4AO 20 
4AO H6  H6  H 0 1 N N N -0.813 7.980  8.779  0.813  3.680  0.112  H6  4AO 21 
4AO H7  H7  H 0 1 N N N -1.940 9.369  8.609  2.527  4.061  0.402  H7  4AO 22 
4AO H8  H8  H 0 1 N N N 2.572  3.274  9.827  -1.864 0.847  1.682  H8  4AO 23 
4AO H9  H9  H 0 1 N N N 2.661  4.120  8.318  -3.446 1.040  2.214  H9  4AO 24 
4AO H10 H10 H 0 1 N N N 0.797  6.858  9.436  -4.838 1.452  -0.999 H10 4AO 25 
4AO C1  C11 C 0 1 N N N ?      ?      ?      -0.526 -3.452 -0.131 C1  4AO 26 
4AO C12 C12 C 0 1 N N N ?      ?      ?      -0.068 -4.899 0.060  C12 4AO 27 
4AO H4  H4  H 0 1 N N N 1.648  6.165  8.095  -5.165 1.513  0.648  H4  4AO 28 
4AO H13 H13 H 0 1 N N N ?      ?      ?      -1.274 -3.205 0.622  H13 4AO 29 
4AO H14 H14 H 0 1 N N N ?      ?      ?      -0.959 -3.336 -1.125 H14 4AO 30 
4AO H15 H15 H 0 1 N N N ?      ?      ?      0.680  -5.146 -0.693 H15 4AO 31 
4AO H16 H16 H 0 1 N N N ?      ?      ?      0.364  -5.016 1.054  H16 4AO 32 
4AO H17 H17 H 0 1 N N N ?      ?      ?      -0.923 -5.568 -0.044 H17 4AO 33 
# 
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 
4AO N4  C10 SING N N 1  
4AO C11 C7  SING N N 2  
4AO N3  C10 SING N N 3  
4AO C10 N2  DOUB N N 4  
4AO C7  C6  DOUB Y N 5  
4AO C7  C8  SING Y N 6  
4AO N   C8  DOUB Y N 7  
4AO N   C9  SING Y N 8  
4AO N2  C9  SING N N 9  
4AO C6  C5  SING Y N 10 
4AO C8  C3  SING Y N 11 
4AO C9  N1  DOUB Y N 12 
4AO C5  C4  DOUB Y N 13 
4AO C3  C4  SING Y N 14 
4AO C3  C2  DOUB Y N 15 
4AO N1  C2  SING Y N 16 
4AO C2  O   SING N N 17 
4AO C4  H1  SING N N 18 
4AO C5  H2  SING N N 19 
4AO C6  H3  SING N N 20 
4AO C11 H5  SING N N 21 
4AO C11 H6  SING N N 22 
4AO C11 H7  SING N N 23 
4AO N3  H8  SING N N 24 
4AO N3  H9  SING N N 25 
4AO N4  H10 SING N N 26 
4AO O   C1  SING N N 27 
4AO C1  C12 SING N N 28 
4AO N4  H4  SING N N 29 
4AO C1  H13 SING N N 30 
4AO C1  H14 SING N N 31 
4AO C12 H15 SING N N 32 
4AO C12 H16 SING N N 33 
4AO C12 H17 SING N N 34 
# 
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 
4AO SMILES           ACDLabs              12.01 "n2c1c(cccc1C)c(OCC)nc2\N=C(/N)N"                                                                           
4AO InChI            InChI                1.03  "InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)" 
4AO InChIKey         InChI                1.03  FIIINVTXWYOJPG-UHFFFAOYSA-N                                                                                 
4AO SMILES_CANONICAL CACTVS               3.385 "CCOc1nc(N=C(N)N)nc2c(C)cccc12"                                                                             
4AO SMILES           CACTVS               3.385 "CCOc1nc(N=C(N)N)nc2c(C)cccc12"                                                                             
4AO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1c2cccc(c2nc(n1)N=C(N)N)C"                                                                             
4AO SMILES           "OpenEye OEToolkits" 1.9.2 "CCOc1c2cccc(c2nc(n1)N=C(N)N)C"                                                                             
# 
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 
4AO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine"  
4AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-ethoxy-8-methyl-quinazolin-2-yl)guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4AO "Create component" 2015-02-20 EBI  
4AO "Initial release"  2016-03-02 RCSB 
# 
