data_MF7 # _chem_comp.id MF7 _chem_comp.name "N-{2-amino-5-[formyl(methyl)amino]-6-hydroxypyrimidin-4-yl}-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H18 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-26 _chem_comp.pdbx_modified_date 2015-07-31 _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 379.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MF7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4RU9 _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 MF7 P1 P1 P 0 1 N N N -26.546 59.336 16.985 4.923 -0.976 0.802 P1 MF7 1 MF7 OP1 OP1 O 0 1 N N N -26.259 60.776 16.659 6.126 -0.153 0.542 OP1 MF7 2 MF7 "O5'" "O5'" O 0 1 N N N -25.454 58.402 16.239 3.705 -0.449 -0.109 "O5'" MF7 3 MF7 "C5'" "C5'" C 0 1 N N N -24.062 58.726 16.070 3.257 0.908 -0.100 "C5'" MF7 4 MF7 "C4'" "C4'" C 0 1 N N R -23.579 58.082 14.770 2.089 1.067 -1.076 "C4'" MF7 5 MF7 "C3'" "C3'" C 0 1 N N S -24.403 58.582 13.615 1.590 2.534 -1.097 "C3'" MF7 6 MF7 "O3'" "O3'" O 0 1 N N N -23.489 58.920 12.601 2.345 3.316 -2.025 "O3'" MF7 7 MF7 "C2'" "C2'" C 0 1 N N N -25.290 57.414 13.253 0.126 2.372 -1.571 "C2'" MF7 8 MF7 "C1'" "C1'" C 0 1 N N R -24.534 56.192 13.752 -0.214 0.902 -1.253 "C1'" MF7 9 MF7 "O4'" "O4'" O 0 1 N N N -23.739 56.654 14.838 0.939 0.326 -0.616 "O4'" MF7 10 MF7 N9 N9 N 0 1 N N N -25.427 55.109 14.163 -1.365 0.841 -0.350 N9 MF7 11 MF7 C4 C4 C 0 1 Y N N -25.124 53.793 13.932 -2.286 -0.190 -0.469 C4 MF7 12 MF7 C5 C5 C 0 1 Y N N -25.987 52.685 14.418 -3.389 -0.258 0.387 C5 MF7 13 MF7 N7 N7 N 0 1 N N N -27.202 52.883 15.100 -3.588 0.714 1.384 N7 MF7 14 MF7 C8 C8 C 0 1 N N N -27.248 53.348 16.272 -4.306 1.821 1.112 C8 MF7 15 MF7 N3 N3 N 0 1 Y N N -24.000 53.445 13.253 -2.136 -1.125 -1.403 N3 MF7 16 MF7 C2 C2 C 0 1 Y N N -23.643 52.162 13.018 -3.011 -2.112 -1.522 C2 MF7 17 MF7 N2 N2 N 0 1 N N N -22.497 51.893 12.351 -2.819 -3.067 -2.507 N2 MF7 18 MF7 N1 N1 N 0 1 Y N N -24.368 51.143 13.438 -4.064 -2.212 -0.725 N1 MF7 19 MF7 C6 C6 C 0 1 Y N N -25.511 51.310 14.107 -4.285 -1.312 0.228 C6 MF7 20 MF7 O6 O6 O 0 1 N N N -26.159 50.297 14.458 -5.367 -1.423 1.039 O6 MF7 21 MF7 OP2 OP2 O 0 1 N N N -27.929 58.752 16.809 5.237 -2.513 0.441 OP2 MF7 22 MF7 C3 C3 C 0 1 N N N -28.444 52.515 14.416 -3.015 0.522 2.719 C3 MF7 23 MF7 O4 O4 O 0 1 N N N -28.308 53.433 16.880 -4.478 2.660 1.972 O4 MF7 24 MF7 H2 H2 H 0 1 N N N -23.482 58.334 16.918 2.930 1.176 0.905 H2 MF7 25 MF7 H3 H3 H 0 1 N N N -23.937 59.817 16.014 4.075 1.563 -0.402 H3 MF7 26 MF7 H4 H4 H 0 1 N N N -22.523 58.343 14.608 2.380 0.743 -2.075 H4 MF7 27 MF7 H5 H5 H 0 1 N N N -25.013 59.444 13.923 1.630 2.972 -0.099 H5 MF7 28 MF7 H6 H6 H 0 1 N N N -22.961 59.657 12.883 2.069 4.242 -2.074 H6 MF7 29 MF7 H7 H7 H 0 1 N N N -26.266 57.498 13.753 -0.531 3.043 -1.018 H7 MF7 30 MF7 H8 H8 H 0 1 N N N -25.439 57.361 12.164 0.049 2.558 -2.642 H8 MF7 31 MF7 H9 H9 H 0 1 N N N -23.882 55.833 12.942 -0.437 0.366 -2.176 H9 MF7 32 MF7 H10 H10 H 0 1 N N N -25.542 55.201 15.152 -1.484 1.522 0.331 H10 MF7 33 MF7 H12 H12 H 0 1 N N N -26.336 53.677 16.748 -4.728 1.963 0.128 H12 MF7 34 MF7 H13 H13 H 0 1 N N N -22.043 52.750 12.109 -2.052 -3.007 -3.098 H13 MF7 35 MF7 H14 H14 H 0 1 N N N -21.893 51.349 12.933 -3.451 -3.796 -2.607 H14 MF7 36 MF7 H15 H15 H 0 1 N N N -28.517 59.422 16.482 5.962 -2.898 0.953 H15 MF7 37 MF7 H16 H16 H 0 1 N N N -29.301 52.727 15.072 -2.016 0.957 2.752 H16 MF7 38 MF7 H17 H17 H 0 1 N N N -28.539 53.099 13.489 -3.648 1.011 3.460 H17 MF7 39 MF7 H18 H18 H 0 1 N N N -28.425 51.442 14.173 -2.955 -0.544 2.939 H18 MF7 40 MF7 H11 H11 H 0 1 N N N -25.703 49.514 14.173 -5.206 -1.939 1.841 H11 MF7 41 MF7 OP3 OP3 O 0 1 N Y N ? ? ? 4.520 -0.861 2.356 OP3 MF7 42 MF7 H20 H20 H 0 1 N Y N ? ? ? 3.738 -1.376 2.599 H20 MF7 43 # 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 MF7 N2 C2 SING N N 1 MF7 "O3'" "C3'" SING N N 2 MF7 C2 N3 SING Y N 3 MF7 C2 N1 DOUB Y N 4 MF7 "C2'" "C3'" SING N N 5 MF7 "C2'" "C1'" SING N N 6 MF7 N3 C4 DOUB Y N 7 MF7 N1 C6 SING Y N 8 MF7 "C3'" "C4'" SING N N 9 MF7 "C1'" N9 SING N N 10 MF7 "C1'" "O4'" SING N N 11 MF7 C4 N9 SING N N 12 MF7 C4 C5 SING Y N 13 MF7 C6 C5 DOUB Y N 14 MF7 C6 O6 SING N N 15 MF7 C3 N7 SING N N 16 MF7 C5 N7 SING N N 17 MF7 "C4'" "O4'" SING N N 18 MF7 "C4'" "C5'" SING N N 19 MF7 N7 C8 SING N N 20 MF7 "C5'" "O5'" SING N N 21 MF7 "O5'" P1 SING N N 22 MF7 C8 O4 DOUB N N 23 MF7 OP1 P1 DOUB N N 24 MF7 OP2 P1 SING N N 25 MF7 "C5'" H2 SING N N 26 MF7 "C5'" H3 SING N N 27 MF7 "C4'" H4 SING N N 28 MF7 "C3'" H5 SING N N 29 MF7 "O3'" H6 SING N N 30 MF7 "C2'" H7 SING N N 31 MF7 "C2'" H8 SING N N 32 MF7 "C1'" H9 SING N N 33 MF7 N9 H10 SING N N 34 MF7 C8 H12 SING N N 35 MF7 N2 H13 SING N N 36 MF7 N2 H14 SING N N 37 MF7 OP2 H15 SING N N 38 MF7 C3 H16 SING N N 39 MF7 C3 H17 SING N N 40 MF7 C3 H18 SING N N 41 MF7 O6 H11 SING N N 42 MF7 P1 OP3 SING N N 43 MF7 OP3 H20 SING N N 44 # 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 MF7 SMILES ACDLabs 12.01 "O=CN(c1c(nc(nc1O)N)NC2OC(C(O)C2)COP(=O)(O)O)C" MF7 InChI InChI 1.03 "InChI=1S/C11H18N5O8P/c1-16(4-17)8-9(14-11(12)15-10(8)19)13-7-2-5(18)6(24-7)3-23-25(20,21)22/h4-7,18H,2-3H2,1H3,(H2,20,21,22)(H4,12,13,14,15,19)/t5-,6+,7+/m0/s1" MF7 InChIKey InChI 1.03 XUOKFUXZTMGJBY-RRKCRQDMSA-N MF7 SMILES_CANONICAL CACTVS 3.385 "CN(C=O)c1c(O)nc(N)nc1N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" MF7 SMILES CACTVS 3.385 "CN(C=O)c1c(O)nc(N)nc1N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" MF7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C=O)c1c(nc(nc1O)N)N[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" MF7 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C=O)c1c(nc(nc1O)N)NC2CC(C(O2)COP(=O)(O)O)O" # 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 MF7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-amino-5-[formyl(methyl)amino]-6-hydroxypyrimidin-4-yl}-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine" MF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-5-[[2-azanyl-5-[methanoyl(methyl)amino]-6-oxidanyl-pyrimidin-4-yl]amino]-3-oxidanyl-oxolan-2-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 MF7 "Create component" 2014-11-26 RCSB MF7 "Other modification" 2014-12-21 RCSB MF7 "Initial release" 2015-08-05 RCSB #