data_DX3 # _chem_comp.id DX3 _chem_comp.name 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 206.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DX3 _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 3BMF _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 DX3 C4 C4 C 0 1 Y N N -21.348 17.461 52.100 0.352 0.742 0.271 C4 DX3 1 DX3 C5 C5 C 0 1 Y N N -22.043 18.445 51.394 0.342 -0.658 0.145 C5 DX3 2 DX3 C6 C6 C 0 1 Y N N -23.347 18.177 50.982 1.565 -1.314 -0.049 C6 DX3 3 DX3 N1 N1 N 0 1 Y N N -23.896 16.985 51.275 2.677 -0.584 -0.100 N1 DX3 4 DX3 N3 N3 N 0 1 Y N N -21.949 16.284 52.366 1.502 1.394 0.213 N3 DX3 5 DX3 NAI NAI N 0 1 N N N -20.030 17.693 52.529 -0.860 1.393 0.447 NAI DX3 6 DX3 CAO CAO C 0 1 N N N -19.329 18.979 52.262 -2.057 0.748 -0.118 CAO DX3 7 DX3 CAB CAB C 0 1 N N N -18.041 18.691 51.489 -2.130 1.029 -1.620 CAB DX3 8 DX3 CAC CAC C 0 1 N N N -19.000 19.626 53.597 -3.308 1.302 0.568 CAC DX3 9 DX3 CAJ CAJ C 0 1 N N N -20.224 19.961 51.468 -1.971 -0.738 0.113 CAJ DX3 10 DX3 CAA CAA C 0 1 N N N -19.704 21.356 51.072 -3.242 -1.541 0.220 CAA DX3 11 DX3 NAF NAF N 0 1 N N N -21.477 19.631 51.108 -0.837 -1.340 0.220 NAF DX3 12 DX3 C2 C2 C 0 1 Y N N -23.212 16.048 51.956 2.639 0.734 0.030 C2 DX3 13 DX3 NAD NAD N 0 1 N N N -23.796 14.885 52.224 3.824 1.447 -0.027 NAD DX3 14 DX3 NAE NAE N 0 1 N N N -24.051 19.085 50.303 1.616 -2.691 -0.185 NAE DX3 15 DX3 HNAI HNAI H 0 0 N N N -20.053 17.603 53.525 -0.916 2.237 0.921 HNAI DX3 16 DX3 HAB HAB H 0 1 N N N -18.265 18.622 50.414 -1.240 0.631 -2.107 HAB DX3 17 DX3 HABA HABA H 0 0 N N N -17.321 19.504 51.661 -3.016 0.551 -2.037 HABA DX3 18 DX3 HABB HABB H 0 0 N N N -17.611 17.740 51.835 -2.185 2.105 -1.786 HABB DX3 19 DX3 HAC HAC H 0 1 N N N -18.920 18.849 54.372 -3.364 2.378 0.405 HAC DX3 20 DX3 HACA HACA H 0 0 N N N -18.044 20.164 53.518 -4.193 0.824 0.149 HACA DX3 21 DX3 HACB HACB H 0 0 N N N -19.798 20.333 53.868 -3.256 1.099 1.637 HACB DX3 22 DX3 HAA HAA H 0 1 N N N -19.580 21.972 51.975 -3.535 -1.891 -0.770 HAA DX3 23 DX3 HAAA HAAA H 0 0 N N N -18.735 21.255 50.562 -3.077 -2.397 0.874 HAAA DX3 24 DX3 HAAB HAAB H 0 0 N N N -20.426 21.838 50.396 -4.033 -0.915 0.633 HAAB DX3 25 DX3 HNAD HNAD H 0 0 N N N -23.943 14.381 51.373 4.664 0.980 -0.160 HNAD DX3 26 DX3 HNAA HNAA H 0 0 N N N -23.209 14.350 52.831 3.814 2.412 0.066 HNAA DX3 27 DX3 HNAE HNAE H 0 0 N N N -24.227 19.877 50.888 0.799 -3.212 -0.146 HNAE DX3 28 DX3 HNAB HNAB H 0 0 N N N -23.533 19.374 49.498 2.468 -3.134 -0.319 HNAB DX3 29 # 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 DX3 C4 C5 DOUB Y N 1 DX3 C4 N3 SING Y N 2 DX3 C4 NAI SING N N 3 DX3 C5 C6 SING Y N 4 DX3 C5 NAF SING N N 5 DX3 C6 N1 DOUB Y N 6 DX3 C6 NAE SING N N 7 DX3 N1 C2 SING Y N 8 DX3 N3 C2 DOUB Y N 9 DX3 NAI CAO SING N N 10 DX3 CAO CAB SING N N 11 DX3 CAO CAC SING N N 12 DX3 CAO CAJ SING N N 13 DX3 CAJ CAA SING N N 14 DX3 CAJ NAF DOUB N N 15 DX3 C2 NAD SING N N 16 DX3 NAI HNAI SING N N 17 DX3 CAB HAB SING N N 18 DX3 CAB HABA SING N N 19 DX3 CAB HABB SING N N 20 DX3 CAC HAC SING N N 21 DX3 CAC HACA SING N N 22 DX3 CAC HACB SING N N 23 DX3 CAA HAA SING N N 24 DX3 CAA HAAA SING N N 25 DX3 CAA HAAB SING N N 26 DX3 NAD HNAD SING N N 27 DX3 NAD HNAA SING N N 28 DX3 NAE HNAE SING N N 29 DX3 NAE HNAB SING N N 30 # 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 DX3 SMILES ACDLabs 10.04 "n2c(nc1c(N=C(C(N1)(C)C)C)c2N)N" DX3 SMILES_CANONICAL CACTVS 3.341 "CC1=Nc2c(N)nc(N)nc2NC1(C)C" DX3 SMILES CACTVS 3.341 "CC1=Nc2c(N)nc(N)nc2NC1(C)C" DX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=Nc2c(nc(nc2NC1(C)C)N)N" DX3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=Nc2c(nc(nc2NC1(C)C)N)N" DX3 InChI InChI 1.03 "InChI=1S/C9H14N6/c1-4-9(2,3)15-7-5(12-4)6(10)13-8(11)14-7/h1-3H3,(H5,10,11,13,14,15)" DX3 InChIKey InChI 1.03 GDXJTHGAKWYHNK-UHFFFAOYSA-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 DX3 "SYSTEMATIC NAME" ACDLabs 10.04 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine DX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7,7-trimethyl-8H-pteridine-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 DX3 "Create component" 2007-12-17 RCSB DX3 "Modify descriptor" 2011-06-04 RCSB #