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 #