data_4H8 # _chem_comp.id 4H8 _chem_comp.name "4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2016-03-11 _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 223.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H8 _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 4YQT _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 4H8 C4 C1 C 0 1 N N N -16.593 41.749 -12.045 4.221 0.738 1.238 C4 4H8 1 4H8 C5 C2 C 0 1 N N N -17.636 39.960 -10.637 2.562 -0.674 0.013 C5 4H8 2 4H8 C7 C3 C 0 1 Y N N -18.689 41.116 -8.785 0.264 0.214 -0.009 C7 4H8 3 4H8 C10 C4 C 0 1 Y N N -20.899 41.686 -7.361 -2.381 -0.260 0.006 C10 4H8 4 4H8 N12 N1 N 0 1 N N N -21.942 43.204 -5.856 -4.289 -1.784 -0.078 N12 4H8 5 4H8 C9 C5 C 0 1 Y N N -19.727 42.373 -7.181 -1.462 -1.315 0.023 C9 4H8 6 4H8 C14 C6 C 0 1 Y N N -20.895 40.680 -8.309 -1.881 1.060 -0.020 C14 4H8 7 4H8 C11 C7 C 0 1 N N N -22.098 42.056 -6.595 -3.830 -0.520 0.014 C11 4H8 8 4H8 C1 C8 C 0 1 N N N -17.517 39.698 -13.062 4.226 0.687 -1.260 C1 4H8 9 4H8 C3 C9 C 0 1 N N N -19.036 41.367 -12.101 4.977 -1.315 0.031 C3 4H8 10 4H8 C2 C10 C 0 1 N N N -17.687 40.708 -11.954 3.996 -0.141 0.005 C2 4H8 11 4H8 N8 N2 N 0 1 Y N N -18.618 42.102 -7.870 -0.171 -1.040 0.015 N8 4H8 12 4H8 N16 N3 N 0 1 Y N N -19.791 40.390 -9.010 -0.566 1.246 -0.026 N16 4H8 13 4H8 N15 N4 N 0 1 N N N -22.057 39.944 -8.530 -2.742 2.136 -0.038 N15 4H8 14 4H8 N6 N5 N 0 1 N N N -17.503 40.863 -9.506 1.623 0.450 -0.011 N6 4H8 15 4H8 O13 O1 O 0 1 N N N -23.158 41.448 -6.700 -4.614 0.406 0.105 O13 4H8 16 4H8 H1 H1 H 0 1 N N N -16.718 42.485 -11.237 3.522 1.574 1.219 H1 4H8 17 4H8 H2 H2 H 0 1 N N N -15.613 41.260 -11.947 4.057 0.148 2.139 H2 4H8 18 4H8 H3 H3 H 0 1 N N N -16.653 42.259 -13.018 5.242 1.117 1.232 H3 4H8 19 4H8 H4 H4 H 0 1 N N N -18.563 39.379 -10.522 2.402 -1.300 -0.865 H4 4H8 20 4H8 H5 H5 H 0 1 N N N -16.774 39.276 -10.649 2.399 -1.264 0.915 H5 4H8 21 4H8 H6 H6 H 0 1 N N N -22.721 43.591 -5.363 -3.664 -2.522 -0.150 H6 4H8 22 4H8 H7 H7 H 0 1 N N N -21.049 43.652 -5.811 -5.243 -1.955 -0.073 H7 4H8 23 4H8 H8 H8 H 0 1 N N N -19.700 43.168 -6.450 -1.804 -2.339 0.043 H8 4H8 24 4H8 H9 H9 H 0 1 N N N -16.536 39.210 -12.966 5.247 1.067 -1.266 H9 4H8 25 4H8 H10 H10 H 0 1 N N N -18.312 38.941 -12.993 4.066 0.061 -2.138 H10 4H8 26 4H8 H11 H11 H 0 1 N N N -17.580 40.207 -14.035 3.527 1.524 -1.279 H11 4H8 27 4H8 H12 H12 H 0 1 N N N -19.173 42.107 -11.298 4.813 -1.905 0.933 H12 4H8 28 4H8 H13 H13 H 0 1 N N N -19.093 41.871 -13.077 4.817 -1.941 -0.847 H13 4H8 29 4H8 H14 H14 H 0 1 N N N -19.826 40.604 -12.035 5.999 -0.936 0.026 H14 4H8 30 4H8 H15 H15 H 0 1 N N N -21.886 39.254 -9.233 -3.698 1.994 0.046 H15 4H8 31 4H8 H16 H16 H 0 1 N N N -22.333 39.494 -7.681 -2.392 3.036 -0.135 H16 4H8 32 4H8 H17 H17 H 0 1 N N N -16.837 40.468 -8.873 1.957 1.361 -0.029 H17 4H8 33 # 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 4H8 C1 C2 SING N N 1 4H8 C3 C2 SING N N 2 4H8 C4 C2 SING N N 3 4H8 C2 C5 SING N N 4 4H8 C5 N6 SING N N 5 4H8 N6 C7 SING N N 6 4H8 N16 C7 DOUB Y N 7 4H8 N16 C14 SING Y N 8 4H8 C7 N8 SING Y N 9 4H8 N15 C14 SING N N 10 4H8 C14 C10 DOUB Y N 11 4H8 N8 C9 DOUB Y N 12 4H8 C10 C9 SING Y N 13 4H8 C10 C11 SING N N 14 4H8 O13 C11 DOUB N N 15 4H8 C11 N12 SING N N 16 4H8 C4 H1 SING N N 17 4H8 C4 H2 SING N N 18 4H8 C4 H3 SING N N 19 4H8 C5 H4 SING N N 20 4H8 C5 H5 SING N N 21 4H8 N12 H6 SING N N 22 4H8 N12 H7 SING N N 23 4H8 C9 H8 SING N N 24 4H8 C1 H9 SING N N 25 4H8 C1 H10 SING N N 26 4H8 C1 H11 SING N N 27 4H8 C3 H12 SING N N 28 4H8 C3 H13 SING N N 29 4H8 C3 H14 SING N N 30 4H8 N15 H15 SING N N 31 4H8 N15 H16 SING N N 32 4H8 N6 H17 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 4H8 SMILES ACDLabs 12.01 "CC(CNc1ncc(C(N)=O)c(n1)N)(C)C" 4H8 InChI InChI 1.03 "InChI=1S/C10H17N5O/c1-10(2,3)5-14-9-13-4-6(8(12)16)7(11)15-9/h4H,5H2,1-3H3,(H2,12,16)(H3,11,13,14,15)" 4H8 InChIKey InChI 1.03 PYEPYUBHFUICHO-UHFFFAOYSA-N 4H8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CNc1ncc(C(N)=O)c(N)n1" 4H8 SMILES CACTVS 3.385 "CC(C)(C)CNc1ncc(C(N)=O)c(N)n1" 4H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CNc1ncc(c(n1)N)C(=O)N" 4H8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)CNc1ncc(c(n1)N)C(=O)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 4H8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-2-[(2,2-dimethylpropyl)amino]pyrimidine-5-carboxamide" 4H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-2-(2,2-dimethylpropylamino)pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H8 "Create component" 2015-03-19 RCSB 4H8 "Initial release" 2016-03-16 RCSB #