data_2NY
# 
_chem_comp.id                                    2NY 
_chem_comp.name                                  N~2~,N~2~-diethylquinazoline-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-11 
_chem_comp.pdbx_modified_date                    2013-12-20 
_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                        216.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2NY 
_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        4NVK 
_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 
2NY CAA CAA C 0 1 N N N 21.238 5.906 -4.116 3.652  1.264  0.902  CAA 2NY 1  
2NY CAH CAH C 0 1 N N N 21.855 4.479 -4.217 3.168  0.932  -0.512 CAH 2NY 2  
2NY NAP NAP N 0 1 N N N 21.628 3.659 -3.012 2.235  -0.196 -0.456 NAP 2NY 3  
2NY CAI CAI C 0 1 N N N 22.587 3.768 -1.911 2.736  -1.568 -0.569 CAI 2NY 4  
2NY CAB CAB C 0 1 N N N 24.001 3.609 -2.497 3.069  -2.106 0.824  CAB 2NY 5  
2NY C2  C2  C 0 1 Y N N 20.497 2.987 -2.835 0.881  0.035  -0.296 C2  2NY 6  
2NY N1  N1  N 0 1 Y N N 19.602 3.011 -3.878 0.455  1.291  -0.202 N1  2NY 7  
2NY N3  N3  N 0 1 Y N N 20.191 2.397 -1.640 0.064  -1.001 -0.249 N3  2NY 8  
2NY C4  C4  C 0 1 Y N N 18.992 1.788 -1.425 -1.256 -0.819 -0.096 C4  2NY 9  
2NY CAF CAF C 0 1 Y N N 18.676 1.201 -0.186 -2.151 -1.895 -0.042 CAF 2NY 10 
2NY CAD CAD C 0 1 Y N N 17.468 0.582 0.022  -3.484 -1.656 0.116  CAD 2NY 11 
2NY CAE CAE C 0 1 Y N N 16.526 0.553 -1.008 -3.971 -0.357 0.223  CAE 2NY 12 
2NY CAG CAG C 0 1 Y N N 16.795 1.159 -2.263 -3.127 0.714  0.175  CAG 2NY 13 
2NY C5  C5  C 0 1 Y N N 18.053 1.756 -2.479 -1.753 0.503  0.014  C5  2NY 14 
2NY C6  C6  C 0 1 Y N N 18.437 2.406 -3.687 -0.830 1.576  -0.048 C6  2NY 15 
2NY NAC NAC N 0 1 N N N 17.598 2.469 -4.687 -1.257 2.883  0.048  NAC 2NY 16 
2NY H1  H1  H 0 1 N N N 21.443 6.461 -5.043 4.156  0.396  1.327  H1  2NY 17 
2NY H2  H2  H 0 1 N N N 20.151 5.826 -3.970 4.346  2.103  0.860  H2  2NY 18 
2NY H3  H3  H 0 1 N N N 21.684 6.439 -3.263 2.798  1.530  1.525  H3  2NY 19 
2NY H4  H4  H 0 1 N N N 21.406 3.965 -5.079 2.664  1.800  -0.937 H4  2NY 20 
2NY H5  H5  H 0 1 N N N 22.939 4.578 -4.373 4.022  0.666  -1.135 H5  2NY 21 
2NY H6  H6  H 0 1 N N N 22.491 4.752 -1.428 1.973  -2.197 -1.028 H6  2NY 22 
2NY H7  H7  H 0 1 N N N 22.398 2.976 -1.171 3.634  -1.577 -1.186 H7  2NY 23 
2NY H8  H8  H 0 1 N N N 24.744 3.687 -1.690 2.171  -2.097 1.441  H8  2NY 24 
2NY H9  H9  H 0 1 N N N 24.088 2.626 -2.982 3.442  -3.126 0.740  H9  2NY 25 
2NY H10 H10 H 0 1 N N N 24.182 4.401 -3.239 3.832  -1.477 1.284  H10 2NY 26 
2NY H11 H11 H 0 1 N N N 19.397 1.238 0.617  -1.787 -2.909 -0.125 H11 2NY 27 
2NY H12 H12 H 0 1 N N N 17.249 0.122 0.974  -4.172 -2.487 0.157  H12 2NY 28 
2NY H13 H13 H 0 1 N N N 15.578 0.062 -0.847 -5.031 -0.194 0.347  H13 2NY 29 
2NY H14 H14 H 0 1 N N N 16.046 1.162 -3.041 -3.516 1.718  0.259  H14 2NY 30 
2NY H15 H15 H 0 1 N N N 18.012 2.983 -5.438 -0.615 3.608  0.004  H15 2NY 31 
2NY H16 H16 H 0 1 N N N 17.379 1.544 -4.997 -2.201 3.077  0.160  H16 2NY 32 
# 
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 
2NY NAC C6  SING N N 1  
2NY CAH CAA SING N N 2  
2NY CAH NAP SING N N 3  
2NY N1  C6  DOUB Y N 4  
2NY N1  C2  SING Y N 5  
2NY C6  C5  SING Y N 6  
2NY NAP C2  SING N N 7  
2NY NAP CAI SING N N 8  
2NY C2  N3  DOUB Y N 9  
2NY CAB CAI SING N N 10 
2NY C5  CAG DOUB Y N 11 
2NY C5  C4  SING Y N 12 
2NY CAG CAE SING Y N 13 
2NY N3  C4  SING Y N 14 
2NY C4  CAF DOUB Y N 15 
2NY CAE CAD DOUB Y N 16 
2NY CAF CAD SING Y N 17 
2NY CAA H1  SING N N 18 
2NY CAA H2  SING N N 19 
2NY CAA H3  SING N N 20 
2NY CAH H4  SING N N 21 
2NY CAH H5  SING N N 22 
2NY CAI H6  SING N N 23 
2NY CAI H7  SING N N 24 
2NY CAB H8  SING N N 25 
2NY CAB H9  SING N N 26 
2NY CAB H10 SING N N 27 
2NY CAF H11 SING N N 28 
2NY CAD H12 SING N N 29 
2NY CAE H13 SING N N 30 
2NY CAG H14 SING N N 31 
2NY NAC H15 SING N N 32 
2NY NAC H16 SING N N 33 
# 
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 
2NY SMILES           ACDLabs              12.01 "n2c1c(cccc1)c(nc2N(CC)CC)N"                                                                      
2NY InChI            InChI                1.03  "InChI=1S/C12H16N4/c1-3-16(4-2)12-14-10-8-6-5-7-9(10)11(13)15-12/h5-8H,3-4H2,1-2H3,(H2,13,14,15)" 
2NY InChIKey         InChI                1.03  JJINOCDZQXZAML-UHFFFAOYSA-N                                                                       
2NY SMILES_CANONICAL CACTVS               3.385 "CCN(CC)c1nc(N)c2ccccc2n1"                                                                        
2NY SMILES           CACTVS               3.385 "CCN(CC)c1nc(N)c2ccccc2n1"                                                                        
2NY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)c1nc2ccccc2c(n1)N"                                                                        
2NY SMILES           "OpenEye OEToolkits" 1.7.6 "CCN(CC)c1nc2ccccc2c(n1)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 
2NY "SYSTEMATIC NAME" ACDLabs              12.01 N~2~,N~2~-diethylquinazoline-2,4-diamine 
2NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N2,N2-diethylquinazoline-2,4-diamine     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2NY "Create component" 2013-12-11 RCSB 
2NY "Initial release"  2013-12-25 RCSB 
# 
