data_MP5 # _chem_comp.id MP5 _chem_comp.name "(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N3 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-18 _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 219.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MP5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 MP5 C1 C1 C 0 1 Y N N 23.211 43.265 58.888 -0.146 0.013 0.985 C1 MP5 1 MP5 C2 C2 C 0 1 Y N N 24.309 43.938 59.487 -1.118 0.021 1.987 C2 MP5 2 MP5 C3 C3 C 0 1 N N N 22.355 43.940 57.920 -0.536 0.029 -0.469 C3 MP5 3 MP5 N1 N1 N 0 1 N N N 24.642 45.211 59.120 -2.464 0.043 1.661 N1 MP5 4 MP5 N2 N2 N 0 1 Y N N 25.070 43.310 60.476 -0.731 0.001 3.260 N2 MP5 5 MP5 C4 C4 C 0 1 Y N N 24.760 42.037 60.854 0.547 -0.015 3.573 C4 MP5 6 MP5 C5 C5 C 0 1 N N N 25.506 41.450 62.060 0.945 -0.031 5.027 C5 MP5 7 MP5 N3 N3 N 0 1 Y N N 23.731 41.280 60.246 1.489 -0.022 2.651 N3 MP5 8 MP5 C6 C6 C 0 1 Y N N 22.975 41.937 59.285 1.182 -0.009 1.362 C6 MP5 9 MP5 O1 O1 O 0 1 N N N 22.824 43.865 56.638 0.641 0.016 -1.278 O1 MP5 10 MP5 P1 P1 P 0 1 N N N 23.318 45.214 55.921 0.152 0.034 -2.812 P1 MP5 11 MP5 O2 O2 O 0 1 N N N 24.534 44.491 55.199 1.435 0.021 -3.785 O2 MP5 12 MP5 O3 O3 O 0 1 N N N 24.120 46.210 56.910 -0.643 1.256 -3.062 O3 MP5 13 MP5 O4 O4 O 0 1 N N N 22.342 45.826 55.112 -0.754 -1.264 -3.102 O4 MP5 14 MP5 H31 1H3 H 0 1 N N N 22.182 45.001 58.217 -1.140 -0.850 -0.693 H31 MP5 15 MP5 H32 2H3 H 0 1 N N N 21.309 43.558 57.982 -1.113 0.929 -0.681 H32 MP5 16 MP5 HN11 1HN1 H 0 0 N N N 23.815 45.798 59.228 -3.133 0.048 2.363 HN11 MP5 17 MP5 HN12 2HN1 H 0 0 N N N 25.431 45.694 59.550 -2.738 0.053 0.731 HN12 MP5 18 MP5 H51 1H5 H 0 1 N N N 25.387 42.132 62.934 1.057 0.992 5.384 H51 MP5 19 MP5 H52 2H5 H 0 1 N N N 25.253 40.409 62.369 0.175 -0.537 5.609 H52 MP5 20 MP5 H53 3H5 H 0 1 N N N 26.605 41.524 61.884 1.892 -0.560 5.138 H53 MP5 21 MP5 H6 H6 H 0 1 N N N 22.148 41.378 58.815 1.962 -0.015 0.614 H6 MP5 22 MP5 HO2 HO2 H 0 1 N N N 24.826 45.289 54.775 1.098 0.032 -4.691 HO2 MP5 23 MP5 HO4 HO4 H 0 1 N N N 22.634 46.624 54.688 -0.198 -2.037 -2.927 HO4 MP5 24 # 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 MP5 C1 C2 DOUB Y N 1 MP5 C1 C3 SING N N 2 MP5 C1 C6 SING Y N 3 MP5 C2 N1 SING N N 4 MP5 C2 N2 SING Y N 5 MP5 C3 O1 SING N N 6 MP5 C3 H31 SING N N 7 MP5 C3 H32 SING N N 8 MP5 N1 HN11 SING N N 9 MP5 N1 HN12 SING N N 10 MP5 N2 C4 DOUB Y N 11 MP5 C4 C5 SING N N 12 MP5 C4 N3 SING Y N 13 MP5 C5 H51 SING N N 14 MP5 C5 H52 SING N N 15 MP5 C5 H53 SING N N 16 MP5 N3 C6 DOUB Y N 17 MP5 C6 H6 SING N N 18 MP5 O1 P1 SING N N 19 MP5 P1 O2 SING N N 20 MP5 P1 O3 DOUB N N 21 MP5 P1 O4 SING N N 22 MP5 O2 HO2 SING N N 23 MP5 O4 HO4 SING N N 24 # 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 MP5 SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(nc1N)C" MP5 SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(N)n1" MP5 SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(N)n1" MP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)COP(=O)(O)O" MP5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ncc(c(n1)N)COP(=O)(O)O" MP5 InChI InChI 1.03 "InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)" MP5 InChIKey InChI 1.03 PKYFHKIYHBRTPI-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 MP5 "SYSTEMATIC NAME" ACDLabs 10.04 "(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate" MP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-amino-2-methyl-pyrimidin-5-yl)methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MP5 "Create component" 2003-12-18 RCSB MP5 "Modify descriptor" 2011-06-04 RCSB #