data_W6T
# 
_chem_comp.id                                    W6T 
_chem_comp.name                                  quinazolin-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        145.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W6T 
_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        8OYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
W6T C4 C1 C 0 1 Y N N N N N -27.328 16.838 29.528 -1.832 1.253  0.002  C4 W6T 1  
W6T C5 C2 C 0 1 Y N N N N N -27.091 15.581 29.995 -2.865 0.365  -0.004 C5 W6T 2  
W6T C6 C3 C 0 1 Y N N N N N -25.816 14.973 29.859 -2.629 -1.008 -0.004 C6 W6T 3  
W6T C7 C4 C 0 1 Y N N N N N -24.790 15.592 29.178 -1.360 -1.504 0.001  C7 W6T 4  
W6T C8 C5 C 0 1 Y N N N N N -25.015 16.888 28.665 -0.271 -0.619 0.006  C8 W6T 5  
W6T N1 N1 N 0 1 N N N N N N -23.353 19.443 26.889 3.289  -0.676 -0.003 N1 W6T 6  
W6T N2 N2 N 0 1 Y N N N N N -25.453 19.421 27.777 1.803  1.126  -0.006 N2 W6T 7  
W6T C3 C6 C 0 1 Y N N N N N -26.284 17.514 28.845 -0.512 0.778  0.001  C3 W6T 8  
W6T N3 N3 N 0 1 Y N N N N N -23.980 17.562 28.070 0.995  -1.054 0.005  N3 W6T 9  
W6T C1 C7 C 0 1 Y N N N N N -24.302 18.782 27.571 1.993  -0.192 -0.001 C1 W6T 10 
W6T C2 C8 C 0 1 Y N N N N N -26.439 18.814 28.372 0.595  1.648  0.006  C2 W6T 11 
W6T H4 H1 H 0 1 N N N N N N -28.289 17.310 29.674 -2.028 2.315  0.002  H4 W6T 12 
W6T H5 H2 H 0 1 N N N N N N -27.889 15.036 30.478 -3.881 0.730  -0.008 H5 W6T 13 
W6T H6 H3 H 0 1 N N N N N N -25.646 14.002 30.300 -3.466 -1.691 -0.008 H6 W6T 14 
W6T H7 H4 H 0 1 N N N N N N -23.839 15.099 29.040 -1.193 -2.571 0.001  H7 W6T 15 
W6T H1 H5 H 0 1 N N N N N N -23.692 20.350 26.640 4.037  -0.059 -0.008 H1 W6T 16 
W6T H2 H6 H 0 1 N N N N N N -22.537 19.537 27.460 3.449  -1.633 0.001  H2 W6T 17 
W6T H3 H7 H 0 1 N N N N N N -27.383 19.322 28.499 0.455  2.719  0.002  H3 W6T 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 
W6T N1 C1 SING N N 1  
W6T C1 N2 SING Y N 2  
W6T C1 N3 DOUB Y N 3  
W6T N2 C2 DOUB Y N 4  
W6T N3 C8 SING Y N 5  
W6T C2 C3 SING Y N 6  
W6T C8 C3 DOUB Y N 7  
W6T C8 C7 SING Y N 8  
W6T C3 C4 SING Y N 9  
W6T C7 C6 DOUB Y N 10 
W6T C4 C5 DOUB Y N 11 
W6T C6 C5 SING Y N 12 
W6T C4 H4 SING N N 13 
W6T C5 H5 SING N N 14 
W6T C6 H6 SING N N 15 
W6T C7 H7 SING N N 16 
W6T N1 H1 SING N N 17 
W6T N1 H2 SING N N 18 
W6T C2 H3 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 
W6T InChI            InChI                1.06  "InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)" 
W6T InChIKey         InChI                1.06  CZAAKPFIWJXPQT-UHFFFAOYSA-N                                       
W6T SMILES_CANONICAL CACTVS               3.385 Nc1ncc2ccccc2n1                                                   
W6T SMILES           CACTVS               3.385 Nc1ncc2ccccc2n1                                                   
W6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnc(n2)N"                                             
W6T SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnc(n2)N"                                             
# 
_pdbx_chem_comp_identifier.comp_id           W6T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        quinazolin-2-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 
W6T "Create component"     2023-05-09 PDBE 
W6T "Modify aromatic_flag" 2023-05-15 PDBE 
W6T "Initial release"      2024-05-15 RCSB 
# 
