data_AX3 # _chem_comp.id AX3 _chem_comp.name N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-20 _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 166.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AX3 _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 3BMN _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 AX3 CAC CAC C 0 1 N N N -28.173 -13.507 25.994 -3.902 0.192 -0.680 CAC AX3 1 AX3 CAD CAD C 0 1 N N N -28.952 -12.506 25.137 -3.762 -0.000 0.831 CAD AX3 2 AX3 CAL CAL C 0 1 N N N -27.814 -12.016 26.050 -2.556 -0.222 -0.084 CAL AX3 3 AX3 NAH NAH N 0 1 N N N -26.530 -11.653 25.419 -1.491 0.784 -0.055 NAH AX3 4 AX3 CAK CAK C 0 1 Y N N -26.272 -10.448 24.884 -0.169 0.389 -0.033 CAK AX3 5 AX3 NAG NAG N 0 1 Y N N -25.010 -10.203 24.514 0.798 1.302 -0.006 NAG AX3 6 AX3 NAF NAF N 0 1 Y N N -27.192 -9.488 24.679 0.139 -0.904 -0.032 NAF AX3 7 AX3 CAI CAI C 0 1 Y N N -26.868 -8.306 24.126 1.412 -1.285 -0.010 CAI AX3 8 AX3 NAA NAA N 0 1 N N N -27.817 -7.395 23.937 1.731 -2.628 -0.009 NAA AX3 9 AX3 NAE NAE N 0 1 Y N N -25.598 -8.051 23.771 2.378 -0.372 0.010 NAE AX3 10 AX3 CAJ CAJ C 0 1 Y N N -24.688 -9.021 23.970 2.071 0.921 0.015 CAJ AX3 11 AX3 NAB NAB N 0 1 N N N -23.405 -8.898 23.643 3.074 1.869 0.042 NAB AX3 12 AX3 HAC HAC H 0 1 N N N -28.513 -14.194 26.783 -4.461 -0.562 -1.234 HAC AX3 13 AX3 HACA HACA H 0 0 N N N -27.626 -14.444 25.812 -3.996 1.213 -1.051 HACA AX3 14 AX3 HAD HAD H 0 1 N N N -29.081 -12.438 24.047 -3.763 0.894 1.454 HAD AX3 15 AX3 HADA HADA H 0 0 N N N -30.011 -12.250 24.986 -4.228 -0.881 1.271 HADA AX3 16 AX3 HAL HAL H 0 1 N N N -27.738 -11.245 26.831 -2.228 -1.249 -0.245 HAL AX3 17 AX3 HNAH HNAH H 0 0 N N N -25.847 -11.765 26.141 -1.715 1.728 -0.052 HNAH AX3 18 AX3 HNAA HNAA H 0 0 N N N -28.239 -7.166 24.814 1.026 -3.294 -0.024 HNAA AX3 19 AX3 HNAB HNAB H 0 0 N N N -27.414 -6.572 23.537 2.660 -2.905 0.007 HNAB AX3 20 AX3 HNAC HNAC H 0 0 N N N -23.316 -8.867 22.647 2.850 2.812 0.045 HNAC AX3 21 AX3 HNAD HNAD H 0 0 N N N -23.040 -8.054 24.037 4.003 1.591 0.058 HNAD AX3 22 # 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 AX3 CAC CAD SING N N 1 AX3 CAC CAL SING N N 2 AX3 CAD CAL SING N N 3 AX3 CAL NAH SING N N 4 AX3 NAH CAK SING N N 5 AX3 CAK NAG DOUB Y N 6 AX3 CAK NAF SING Y N 7 AX3 NAG CAJ SING Y N 8 AX3 NAF CAI DOUB Y N 9 AX3 CAI NAA SING N N 10 AX3 CAI NAE SING Y N 11 AX3 NAE CAJ DOUB Y N 12 AX3 CAJ NAB SING N N 13 AX3 CAC HAC SING N N 14 AX3 CAC HACA SING N N 15 AX3 CAD HAD SING N N 16 AX3 CAD HADA SING N N 17 AX3 CAL HAL SING N N 18 AX3 NAH HNAH SING N N 19 AX3 NAA HNAA SING N N 20 AX3 NAA HNAB SING N N 21 AX3 NAB HNAC SING N N 22 AX3 NAB HNAD SING N N 23 # 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 AX3 SMILES ACDLabs 10.04 "n1c(nc(nc1N)NC2CC2)N" AX3 SMILES_CANONICAL CACTVS 3.341 "Nc1nc(N)nc(NC2CC2)n1" AX3 SMILES CACTVS 3.341 "Nc1nc(N)nc(NC2CC2)n1" AX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC1Nc2nc(nc(n2)N)N" AX3 SMILES "OpenEye OEToolkits" 1.5.0 "C1CC1Nc2nc(nc(n2)N)N" AX3 InChI InChI 1.03 "InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)" AX3 InChIKey InChI 1.03 LVQDKIWDGQRHTE-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 AX3 "SYSTEMATIC NAME" ACDLabs 10.04 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine AX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N6-cyclopropyl-1,3,5-triazine-2,4,6-triamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AX3 "Create component" 2007-12-20 RCSB AX3 "Modify aromatic_flag" 2011-06-04 RCSB AX3 "Modify descriptor" 2011-06-04 RCSB #