data_G35 # _chem_comp.id G35 _chem_comp.name "(5R)-5-carbamimidamido-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)imidazolidine-2,4-dione" _chem_comp.type "DNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H16 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 2010-02-24 _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 353.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G35 _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 ? _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 G35 P P P 0 1 N N N 24.164 -11.985 68.007 -4.468 0.877 0.524 P G35 1 G35 C2 C2 C 0 1 N N N 28.999 -7.345 65.786 3.597 2.109 -1.114 C2 G35 2 G35 N3 N3 N 0 1 N N N 28.085 -8.230 66.182 3.272 1.479 0.064 N3 G35 3 G35 C4 C4 C 0 1 N N R 26.727 -8.297 65.624 3.391 0.023 0.172 C4 G35 4 G35 C5 C5 C 0 1 N N N 26.260 -6.927 65.131 3.981 -0.366 1.514 C5 G35 5 G35 O5 O5 O 0 1 N N N 26.018 -5.965 65.858 5.073 -0.068 1.947 O5 G35 6 G35 N7 N7 N 0 1 N N N 26.116 -6.946 63.809 3.038 -1.110 2.125 N7 G35 7 G35 C8 C8 C 0 1 N N N 26.415 -8.166 63.357 1.946 -1.245 1.363 C8 G35 8 G35 O8 O8 O 0 1 N N N 26.394 -8.475 62.167 0.961 -1.873 1.700 O8 G35 9 G35 N9 N9 N 0 1 N N N 26.759 -9.000 64.335 2.060 -0.608 0.180 N9 G35 10 G35 "C1'" "C1'" C 0 1 N N R 27.118 -10.402 64.151 1.054 -0.551 -0.884 "C1'" G35 11 G35 N11 N11 N 0 1 N N N 30.198 -7.340 66.360 3.485 3.476 -1.216 N11 G35 12 G35 N12 N12 N 0 1 N N N 28.728 -6.458 64.833 4.012 1.411 -2.134 N12 G35 13 G35 "C2'" "C2'" C 0 1 N N N 27.792 -11.044 65.354 0.824 -1.961 -1.462 "C2'" G35 14 G35 "C3'" "C3'" C 0 1 N N S 27.377 -12.499 65.224 -0.686 -2.220 -1.241 "C3'" G35 15 G35 "O3'" "O3'" O 0 1 N N N 28.217 -13.154 64.300 -1.264 -2.866 -2.377 "O3'" G35 16 G35 "C4'" "C4'" C 0 1 N N R 25.990 -12.420 64.593 -1.242 -0.783 -1.078 "C4'" G35 17 G35 "O4'" "O4'" O 0 1 N N N 25.909 -11.125 63.955 -0.201 -0.100 -0.347 "O4'" G35 18 G35 "C5'" "C5'" C 0 1 N N N 24.860 -12.602 65.574 -2.544 -0.796 -0.275 "C5'" G35 19 G35 "O5'" "O5'" O 0 1 N N N 25.113 -11.840 66.745 -3.095 0.522 -0.238 "O5'" G35 20 G35 OP3 OP3 O 0 1 N Y N 22.772 -11.913 67.494 -4.716 2.467 0.469 OP3 G35 21 G35 OP2 OP2 O 0 1 N N N 24.617 -11.027 69.041 -5.693 0.118 -0.195 OP2 G35 22 G35 HN3 HN3 H 0 1 N N N 28.336 -8.883 66.896 2.963 1.998 0.823 HN3 G35 23 G35 H4 H4 H 0 1 N N N 26.109 -8.744 66.416 3.998 -0.373 -0.642 H4 G35 24 G35 HN7 HN7 H 0 1 N N N 25.830 -6.172 63.245 3.139 -1.500 3.007 HN7 G35 25 G35 "H1'" "H1'" H 0 1 N N N 27.824 -10.435 63.308 1.387 0.123 -1.673 "H1'" G35 26 G35 HN11 HN11 H 0 0 N N N 30.886 -6.673 66.074 3.176 3.995 -0.457 HN11 G35 27 G35 HN1A HN1A H 0 0 N N N 30.412 -8.003 67.078 3.715 3.921 -2.046 HN1A G35 28 G35 HN12 HN12 H 0 0 N N N 29.505 -5.856 64.650 4.241 1.856 -2.964 HN12 G35 29 G35 "H2'" "H2'" H 0 1 N N N 28.885 -10.925 65.323 1.063 -1.980 -2.526 "H2'" G35 30 G35 "H2'A" "H2'A" H 0 0 N N N 27.448 -10.603 66.301 1.423 -2.696 -0.925 "H2'A" G35 31 G35 "H3'" "H3'" H 0 1 N N N 27.416 -13.032 66.185 -0.851 -2.806 -0.337 "H3'" G35 32 G35 "HO3'" "HO3'" H 0 0 N N N 27.954 -14.064 64.222 -0.884 -3.733 -2.573 "HO3'" G35 33 G35 "H4'" "H4'" H 0 1 N N N 25.872 -13.248 63.879 -1.398 -0.319 -2.052 "H4'" G35 34 G35 "H5'" "H5'" H 0 1 N N N 23.920 -12.263 65.114 -3.255 -1.475 -0.747 "H5'" G35 35 G35 "H5'A" "H5'A" H 0 0 N N N 24.777 -13.666 65.842 -2.340 -1.133 0.742 "H5'A" G35 36 G35 HOP3 HOP3 H 0 0 N Y N 22.639 -12.590 66.841 -5.527 2.754 0.910 HOP3 G35 37 G35 HOP2 HOP2 H 0 0 N N N 25.522 -10.789 68.878 -5.812 0.357 -1.124 HOP2 G35 38 G35 OP1 OP1 O 0 1 N N N 25.654 -11.176 68.295 -4.376 0.440 1.935 OP1 G35 39 # 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 G35 P OP2 SING N N 1 G35 C2 N3 SING N N 2 G35 C2 N11 SING N N 3 G35 N3 HN3 SING N N 4 G35 C4 N3 SING N N 5 G35 C4 H4 SING N N 6 G35 C5 C4 SING N N 7 G35 C5 O5 DOUB N N 8 G35 N7 C5 SING N N 9 G35 N7 HN7 SING N N 10 G35 C8 N7 SING N N 11 G35 C8 N9 SING N N 12 G35 O8 C8 DOUB N N 13 G35 N9 C4 SING N N 14 G35 "C1'" N9 SING N N 15 G35 "C1'" "C2'" SING N N 16 G35 "C1'" "H1'" SING N N 17 G35 N11 HN11 SING N N 18 G35 N11 HN1A SING N N 19 G35 N12 C2 DOUB N N 20 G35 N12 HN12 SING N N 21 G35 "C2'" "H2'" SING N N 22 G35 "C2'" "H2'A" SING N N 23 G35 "C3'" "C2'" SING N N 24 G35 "C3'" "H3'" SING N N 25 G35 "O3'" "C3'" SING N N 26 G35 "O3'" "HO3'" SING N N 27 G35 "C4'" "C3'" SING N N 28 G35 "C4'" "C5'" SING N N 29 G35 "C4'" "H4'" SING N N 30 G35 "O4'" "C1'" SING N N 31 G35 "O4'" "C4'" SING N N 32 G35 "C5'" "O5'" SING N N 33 G35 "C5'" "H5'" SING N N 34 G35 "C5'" "H5'A" SING N N 35 G35 "O5'" P SING N N 36 G35 OP3 P SING N N 37 G35 OP3 HOP3 SING N N 38 G35 OP2 HOP2 SING N N 39 G35 P OP1 DOUB N N 40 # 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 G35 SMILES_CANONICAL CACTVS 3.352 "NC(=N)N[C@@H]1N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O" G35 SMILES CACTVS 3.352 "NC(=N)N[CH]1N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O" G35 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/N[C@H]1C(=O)NC(=O)N1[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" G35 SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(OC1N2C(C(=O)NC2=O)NC(=N)N)COP(=O)(O)O)O" G35 InChI InChI 1.03 "InChI=1S/C9H16N5O8P/c10-8(11)12-6-7(16)13-9(17)14(6)5-1-3(15)4(22-5)2-21-23(18,19)20/h3-6,15H,1-2H2,(H4,10,11,12)(H,13,16,17)(H2,18,19,20)/t3-,4+,5+,6+/m0/s1" G35 InChIKey InChI 1.03 IMJMAQUBWVPHQG-SLPGGIOYSA-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 G35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2R,3S,5R)-5-[(5R)-5-carbamimidamido-2,4-dioxo-imidazolidin-1-yl]-3-hydroxy-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 G35 "Create component" 2010-02-24 RCSB G35 "Modify descriptor" 2011-06-04 RCSB #