data_B00 # _chem_comp.id B00 _chem_comp.name "2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-26 _chem_comp.pdbx_modified_date 2012-10-19 _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 241.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B00 _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 3VV6 _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 B00 O O O 0 1 N N N 16.685 42.302 -10.149 -3.336 -0.600 1.748 O B00 1 B00 C1 C1 C 0 1 N N N 16.425 41.279 -9.480 -2.467 -0.505 0.896 C1 B00 2 B00 N2 N2 N 0 1 N N N 15.807 41.383 -8.208 -2.468 0.527 0.025 N2 B00 3 B00 C5 C5 C 0 1 N N N 15.490 42.719 -7.685 -3.517 1.547 0.095 C5 B00 4 B00 C4 C4 C 0 1 N N N 15.548 40.192 -7.466 -1.490 0.616 -0.917 C4 B00 5 B00 N3 N3 N 0 1 N N N 14.969 40.242 -6.230 -1.498 1.665 -1.796 N3 B00 6 B00 N1 N1 N 0 1 N N N 15.872 38.985 -8.004 -0.536 -0.290 -0.997 N1 B00 7 B00 C3 C3 C 0 1 N N N 16.469 38.864 -9.231 -0.492 -1.325 -0.162 C3 B00 8 B00 C2 C2 C 0 1 N N N 16.739 40.016 -9.985 -1.443 -1.464 0.808 C2 B00 9 B00 C6 C6 C 0 1 N N S 16.788 37.508 -9.775 0.613 -2.343 -0.282 C6 B00 10 B00 C14 C14 C 0 1 N N N 17.709 37.582 -11.001 1.532 -2.246 -1.501 C14 B00 11 B00 C7 C7 C 0 1 N N R 18.242 37.007 -9.686 2.051 -1.847 -0.118 C7 B00 12 B00 C8 C8 C 0 1 Y N N 19.207 37.889 -8.965 2.254 -0.378 0.151 C8 B00 13 B00 C13 C13 C 0 1 Y N N 19.108 38.060 -7.574 2.885 0.031 1.311 C13 B00 14 B00 C12 C12 C 0 1 Y N N 20.009 38.875 -6.884 3.071 1.379 1.558 C12 B00 15 B00 C11 C11 C 0 1 Y N N 21.033 39.514 -7.587 2.626 2.317 0.646 C11 B00 16 B00 C10 C10 C 0 1 Y N N 21.146 39.342 -8.966 1.994 1.908 -0.514 C10 B00 17 B00 C9 C9 C 0 1 Y N N 20.245 38.525 -9.658 1.814 0.560 -0.764 C9 B00 18 B00 H1 H1 H 0 1 N N N 15.018 42.624 -6.696 -4.204 1.307 0.907 H1 B00 19 B00 H2 H2 H 0 1 N N N 16.416 43.306 -7.594 -3.065 2.522 0.277 H2 B00 20 B00 H3 H3 H 0 1 N N N 14.799 43.228 -8.373 -4.063 1.571 -0.848 H3 B00 21 B00 H4 H4 H 0 1 N N N 14.787 39.396 -5.729 -2.195 2.337 -1.744 H4 B00 22 B00 H5 H5 H 0 1 N N N 14.727 41.124 -5.826 -0.805 1.737 -2.471 H5 B00 23 B00 H6 H6 H 0 1 N N N 17.192 39.925 -10.961 -1.411 -2.298 1.492 H6 B00 24 B00 H7 H7 H 0 1 N N N 15.991 36.750 -9.784 0.378 -3.339 0.094 H7 B00 25 B00 H8 H8 H 0 1 N N N 17.534 36.918 -11.860 1.903 -3.178 -1.928 H8 B00 26 B00 H9 H9 H 0 1 N N N 18.069 38.558 -11.359 1.338 -1.446 -2.216 H9 B00 27 B00 H10 H10 H 0 1 N N N 18.396 35.919 -9.636 2.762 -2.516 0.365 H10 B00 28 B00 H11 H11 H 0 1 N N N 18.324 37.554 -7.030 3.232 -0.701 2.024 H11 B00 29 B00 H12 H12 H 0 1 N N N 19.915 39.010 -5.817 3.564 1.698 2.464 H12 B00 30 B00 H13 H13 H 0 1 N N N 21.738 40.142 -7.062 2.770 3.369 0.839 H13 B00 31 B00 H14 H14 H 0 1 N N N 21.936 39.844 -9.505 1.646 2.641 -1.227 H14 B00 32 B00 H15 H15 H 0 1 N N N 20.350 38.385 -10.724 1.321 0.240 -1.670 H15 B00 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 B00 C14 C6 SING N N 1 B00 C14 C7 SING N N 2 B00 O C1 DOUB N N 3 B00 C2 C1 SING N N 4 B00 C2 C3 DOUB N N 5 B00 C6 C7 SING N N 6 B00 C6 C3 SING N N 7 B00 C7 C8 SING N N 8 B00 C9 C10 DOUB Y N 9 B00 C9 C8 SING Y N 10 B00 C1 N2 SING N N 11 B00 C3 N1 SING N N 12 B00 C10 C11 SING Y N 13 B00 C8 C13 DOUB Y N 14 B00 N2 C5 SING N N 15 B00 N2 C4 SING N N 16 B00 N1 C4 DOUB N N 17 B00 C11 C12 DOUB Y N 18 B00 C13 C12 SING Y N 19 B00 C4 N3 SING N N 20 B00 C5 H1 SING N N 21 B00 C5 H2 SING N N 22 B00 C5 H3 SING N N 23 B00 N3 H4 SING N N 24 B00 N3 H5 SING N N 25 B00 C2 H6 SING N N 26 B00 C6 H7 SING N N 27 B00 C14 H8 SING N N 28 B00 C14 H9 SING N N 29 B00 C7 H10 SING N N 30 B00 C13 H11 SING N N 31 B00 C12 H12 SING N N 32 B00 C11 H13 SING N N 33 B00 C10 H14 SING N N 34 B00 C9 H15 SING N N 35 # 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 B00 SMILES ACDLabs 12.01 "O=C1C=C(N=C(N)N1C)C3CC3c2ccccc2" B00 InChI InChI 1.03 "InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1" B00 InChIKey InChI 1.03 VTVXXFGROBMFAL-QWRGUYRKSA-N B00 SMILES_CANONICAL CACTVS 3.370 "CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N" B00 SMILES CACTVS 3.370 "CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N" B00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3" B00 SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C=C(N=C1N)C2CC2c3ccccc3" # 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 B00 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one" B00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]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 B00 "Create component" 2012-07-26 PDBJ B00 "Initial release" 2012-10-19 RCSB #