data_V15 # _chem_comp.id V15 _chem_comp.name "2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 215.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V15 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 V15 N1 N1 N 0 1 N N N -0.185 5.816 9.030 -3.855 -0.005 0.147 N1 V15 1 V15 C2 C2 C 0 1 N N N 0.763 4.906 9.419 -3.124 -1.145 0.024 C2 V15 2 V15 C3 C3 C 0 1 N N N -1.459 5.687 9.498 -3.254 1.196 0.003 C3 V15 3 V15 C4 C4 C 0 1 N N N -1.787 4.598 10.345 -1.875 1.232 -0.272 C4 V15 4 V15 C5 C5 C 0 1 N N N -0.795 3.709 10.685 -1.194 0.056 -0.384 C5 V15 5 V15 N6 N6 N 0 1 N N N 0.449 3.914 10.222 -1.832 -1.103 -0.234 N6 V15 6 V15 C8 C8 C 0 1 Y N N -2.924 0.322 10.555 3.229 1.186 0.285 C8 V15 7 V15 C9 C9 C 0 1 Y N N -3.739 -0.285 9.613 4.584 1.196 0.016 C9 V15 8 V15 C10 C10 C 0 1 Y N N -4.932 0.328 9.239 5.256 0.007 -0.200 C10 V15 9 V15 C11 C11 C 0 1 Y N N -5.301 1.545 9.798 4.571 -1.193 -0.146 C11 V15 10 V15 C12 C12 C 0 1 Y N N -4.479 2.154 10.739 3.216 -1.203 0.123 C12 V15 11 V15 N14 N14 N 0 1 N N N 2.073 5.042 9.015 -3.741 -2.359 0.172 N14 V15 12 V15 C15 C15 C 0 1 N N N -1.003 2.510 11.577 0.284 0.067 -0.678 C15 V15 13 V15 C7 C7 C 0 1 Y N N -3.281 1.550 11.111 2.544 -0.014 0.339 C7 V15 14 V15 C16 C16 C 0 1 N N N -2.414 2.246 12.129 1.066 -0.026 0.633 C16 V15 15 V15 O15 O15 O 0 1 N N N -2.315 6.504 9.183 -3.895 2.228 0.109 O15 V15 16 V15 H1 H1 H 0 1 N N N 0.054 6.564 8.411 -4.806 -0.054 0.333 H1 V15 17 V15 H141 1H14 H 0 0 N N N 2.113 5.075 8.016 -4.691 -2.400 0.362 H141 V15 18 V15 H142 2H14 H 0 0 N N N 2.452 5.887 9.392 -3.227 -3.177 0.086 H142 V15 19 V15 H4 H4 H 0 1 N N N -2.794 4.470 10.715 -1.365 2.176 -0.393 H4 V15 20 V15 H151 1H15 H 0 0 N N N -0.727 1.625 10.984 0.535 -0.783 -1.312 H151 V15 21 V15 H152 2H15 H 0 0 N N N -0.393 2.719 12.468 0.545 0.993 -1.192 H152 V15 22 V15 H8 H8 H 0 1 N N N -2.007 -0.159 10.861 2.705 2.114 0.458 H8 V15 23 V15 H9 H9 H 0 1 N N N -3.451 -1.228 9.172 5.119 2.134 -0.027 H9 V15 24 V15 H10 H10 H 0 1 N N N -5.574 -0.145 8.511 6.315 0.016 -0.411 H10 V15 25 V15 H11 H11 H 0 1 N N N -6.226 2.018 9.502 5.096 -2.122 -0.315 H11 V15 26 V15 H12 H12 H 0 1 N N N -4.770 3.095 11.181 2.681 -2.141 0.165 H12 V15 27 V15 H161 1H16 H 0 0 N N N -2.333 1.608 13.022 0.815 0.824 1.267 H161 V15 28 V15 H162 2H16 H 0 0 N N N -2.877 3.213 12.377 0.805 -0.952 1.147 H162 V15 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 V15 N1 C2 SING N N 1 V15 N1 C3 SING N N 2 V15 N1 H1 SING N N 3 V15 C2 N6 DOUB N N 4 V15 C2 N14 SING N N 5 V15 C3 C4 SING N N 6 V15 C3 O15 DOUB N N 7 V15 C4 C5 DOUB N N 8 V15 C4 H4 SING N N 9 V15 C5 N6 SING N N 10 V15 C5 C15 SING N N 11 V15 C8 C9 SING Y N 12 V15 C8 C7 DOUB Y N 13 V15 C8 H8 SING N N 14 V15 C9 C10 DOUB Y N 15 V15 C9 H9 SING N N 16 V15 C10 C11 SING Y N 17 V15 C10 H10 SING N N 18 V15 C11 C12 DOUB Y N 19 V15 C11 H11 SING N N 20 V15 C12 C7 SING Y N 21 V15 C12 H12 SING N N 22 V15 N14 H141 SING N N 23 V15 N14 H142 SING N N 24 V15 C15 C16 SING N N 25 V15 C15 H151 SING N N 26 V15 C15 H152 SING N N 27 V15 C7 C16 SING N N 28 V15 C16 H161 SING N N 29 V15 C16 H162 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 V15 SMILES ACDLabs 10.04 "O=C1C=C(N=C(N)N1)CCc2ccccc2" V15 SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=CC(=O)N1)CCc2ccccc2" V15 SMILES CACTVS 3.341 "NC1=NC(=CC(=O)N1)CCc2ccccc2" V15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC2=CC(=O)NC(=N2)N" V15 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC2=CC(=O)NC(=N2)N" V15 InChI InChI 1.03 "InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)" V15 InChIKey InChI 1.03 CNBSPUGFNQVSJS-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 V15 "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-(2-phenylethyl)pyrimidin-4(3H)-one" V15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-phenethyl-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 V15 "Create component" 2007-05-04 RCSB V15 "Modify descriptor" 2011-06-04 RCSB #