data_EV0 # _chem_comp.id EV0 _chem_comp.name "2-amino-6-propylpyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-18 _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 153.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EV0 _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 3HVG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EV0 O11 O11 O 0 1 N N N -34.315 -111.665 21.583 -2.177 -2.220 -0.195 O11 EV0 1 EV0 C3 C3 C 0 1 N N N -33.422 -110.898 21.319 -1.536 -1.192 -0.052 C3 EV0 2 EV0 C1 C1 C 0 1 N N N -32.021 -111.235 21.628 -0.161 -1.239 0.238 C1 EV0 3 EV0 N5 N5 N 0 1 N N N -33.729 -109.693 20.719 -2.133 0.013 -0.176 N5 EV0 4 EV0 C6 C6 C 0 1 N N N -32.730 -108.799 20.400 -1.401 1.149 -0.013 C6 EV0 5 EV0 N7 N7 N 0 1 N N N -33.082 -107.613 19.802 -2.013 2.367 -0.139 N7 EV0 6 EV0 N4 N4 N 0 1 N N N -31.476 -109.072 20.658 -0.114 1.097 0.265 N4 EV0 7 EV0 C2 C2 C 0 1 N N N -31.064 -110.345 21.305 0.521 -0.067 0.391 C2 EV0 8 EV0 C8 C8 C 0 1 N N N -29.576 -110.575 21.570 1.995 -0.089 0.702 C8 EV0 9 EV0 C9 C9 C 0 1 N N N -29.123 -112.039 21.713 2.793 0.039 -0.597 C9 EV0 10 EV0 C10 C10 C 0 1 N N N -27.611 -112.139 21.466 4.290 0.015 -0.281 C10 EV0 11 EV0 H1 H1 H 0 1 N N N -31.768 -112.172 22.102 0.347 -2.187 0.339 H1 EV0 12 EV0 HN5 HN5 H 0 1 N N N -34.682 -109.468 20.515 -3.079 0.069 -0.380 HN5 EV0 13 EV0 HN7 HN7 H 0 1 N N N -32.257 -107.074 19.633 -2.960 2.415 -0.343 HN7 EV0 14 EV0 HN7A HN7A H 0 0 N N N -34.014 -107.334 19.573 -1.500 3.182 -0.025 HN7A EV0 15 EV0 H8 H8 H 0 1 N N N -29.024 -110.145 20.721 2.240 0.743 1.362 H8 EV0 16 EV0 H8A H8A H 0 1 N N N -29.373 -110.106 22.544 2.248 -1.029 1.193 H8A EV0 17 EV0 H9 H9 H 0 1 N N N -29.352 -112.395 22.728 2.548 -0.794 -1.257 H9 EV0 18 EV0 H9A H9A H 0 1 N N N -29.655 -112.659 20.976 2.540 0.978 -1.088 H9A EV0 19 EV0 H10 H10 H 0 1 N N N -27.417 -112.163 20.384 4.535 0.848 0.380 H10 EV0 20 EV0 H10A H10A H 0 0 N N N -27.109 -111.267 21.909 4.543 -0.924 0.210 H10A EV0 21 EV0 H10B H10B H 0 0 N N N -27.224 -113.059 21.928 4.858 0.107 -1.206 H10B EV0 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 EV0 O11 C3 DOUB N N 1 EV0 C3 C1 SING N N 2 EV0 C3 N5 SING N N 3 EV0 C1 C2 DOUB N N 4 EV0 N5 C6 SING N N 5 EV0 C6 N7 SING N N 6 EV0 C6 N4 DOUB N N 7 EV0 N4 C2 SING N N 8 EV0 C2 C8 SING N N 9 EV0 C8 C9 SING N N 10 EV0 C9 C10 SING N N 11 EV0 C1 H1 SING N N 12 EV0 N5 HN5 SING N N 13 EV0 N7 HN7 SING N N 14 EV0 N7 HN7A SING N N 15 EV0 C8 H8 SING N N 16 EV0 C8 H8A SING N N 17 EV0 C9 H9 SING N N 18 EV0 C9 H9A SING N N 19 EV0 C10 H10 SING N N 20 EV0 C10 H10A SING N N 21 EV0 C10 H10B SING N N 22 # 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 EV0 SMILES ACDLabs 10.04 "O=C1C=C(N=C(N)N1)CCC" EV0 SMILES_CANONICAL CACTVS 3.341 "CCCC1=CC(=O)NC(=N1)N" EV0 SMILES CACTVS 3.341 "CCCC1=CC(=O)NC(=N1)N" EV0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC1=CC(=O)NC(=N1)N" EV0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC1=CC(=O)NC(=N1)N" EV0 InChI InChI 1.03 "InChI=1S/C7H11N3O/c1-2-3-5-4-6(11)10-7(8)9-5/h4H,2-3H2,1H3,(H3,8,9,10,11)" EV0 InChIKey InChI 1.03 FSYKBAWAYYELHH-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 EV0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-propylpyrimidin-4(3H)-one" EV0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-propyl-3H-pyrimidin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EV0 "Create component" 2009-06-18 PDBJ EV0 "Modify descriptor" 2011-06-04 RCSB #