data_VET # _chem_comp.id VET _chem_comp.name "[(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DIOXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-25 _chem_comp.pdbx_modified_date 2011-09-30 _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 324.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VET _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 2XZF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 VET OP1 O1P O 0 1 N N N -6.346 -21.969 -13.666 5.035 1.108 1.448 O1P VET 1 VET P P P 0 1 N N N -4.875 -21.961 -13.390 4.774 0.394 0.178 P VET 2 VET OP2 O2P O 0 1 N N N -4.086 -23.156 -13.748 5.920 -0.712 -0.060 O2P VET 3 VET "O5'" "O5'" O 0 1 N N N -4.200 -20.710 -14.114 3.338 -0.330 0.254 "O5'" VET 4 VET "C5'" "C5'" C 0 1 N N N -4.691 -19.394 -13.852 2.130 0.369 0.561 "C5'" VET 5 VET "C4'" "C4'" C 0 1 N N R -4.040 -18.389 -14.790 0.956 -0.612 0.550 "C4'" VET 6 VET "C3'" "C3'" C 0 1 N N S -2.523 -18.322 -14.665 0.714 -1.149 -0.876 "C3'" VET 7 VET "O3'" "O3'" O 0 1 N N N -1.989 -17.683 -15.821 1.325 -2.432 -1.026 "O3'" VET 8 VET "C2'" "C2'" C 0 1 N N N -2.318 -17.452 -13.420 -0.810 -1.267 -1.048 "C2'" VET 9 VET "C6'" "C6'" C 0 1 N N N -4.476 -16.959 -14.427 -0.362 0.116 0.911 "C6'" VET 10 VET "C1'" "C1'" C 0 1 N N R -3.270 -16.290 -13.705 -1.441 -0.799 0.279 "C1'" VET 11 VET N1 N1 N 0 1 N N N -3.879 -15.587 -12.523 -2.669 -0.042 0.024 N1 VET 12 VET C2 C2 C 0 1 N N N -4.512 -16.260 -11.430 -2.785 1.078 -0.712 C2 VET 13 VET O2 O2 O 0 1 N N N -4.588 -17.458 -11.279 -1.851 1.617 -1.274 O2 VET 14 VET N3 N3 N 0 1 N N N -5.078 -15.335 -10.445 -4.042 1.533 -0.757 N3 VET 15 VET C4 C4 C 0 1 N N N -4.780 -14.030 -11.011 -4.880 0.750 -0.049 C4 VET 16 VET O4 O4 O 0 1 N N N -5.033 -12.929 -10.551 -6.073 0.900 0.099 O4 VET 17 VET C5 C5 C 0 1 N N R -4.009 -14.108 -12.344 -4.019 -0.362 0.519 C5 VET 18 VET C6 C6 C 0 1 N N N -4.819 -13.494 -13.486 -4.052 -0.337 2.048 C6 VET 19 VET O6 O6 O 0 1 N N N -2.752 -13.557 -12.191 -4.447 -1.633 0.025 O6 VET 20 VET OP3 O3P O 0 1 N Y N -4.722 -21.624 -11.832 4.782 1.446 -1.041 O3P VET 21 VET H2P H2P H 0 1 N N N -3.916 -23.156 -14.683 6.814 -0.346 -0.116 H2P VET 22 VET H3P HOP3 H 0 1 N Y N -4.692 -22.433 -11.334 4.618 1.046 -1.906 HOP3 VET 23 VET "H5'" "H5'" H 0 1 N N N -5.780 -19.378 -14.005 2.214 0.824 1.548 "H5'" VET 24 VET "H5''" "H5''" H 0 0 N N N -4.449 -19.122 -12.814 1.961 1.147 -0.184 "H5''" VET 25 VET "H4'" "H4'" H 0 1 N N N -4.345 -18.724 -15.792 1.142 -1.435 1.241 "H4'" VET 26 VET "H3'" "H3'" H 0 1 N N N -2.032 -19.303 -14.583 1.121 -0.454 -1.610 "H3'" VET 27 VET "H6'" "H6'" H 0 1 N N N -4.738 -16.397 -15.335 -0.489 0.172 1.992 "H6'" VET 28 VET "H6''" "H6''" H 0 0 N N N -5.365 -16.971 -13.779 -0.389 1.110 0.466 "H6''" VET 29 VET HA HA H 0 1 N N N -1.870 -16.757 -15.645 1.208 -2.823 -1.903 HA VET 30 VET "H2'" "H2'" H 0 1 N N N -2.576 -17.984 -12.492 -1.144 -0.629 -1.866 "H2'" VET 31 VET "H2''" "H2''" H 0 0 N N N -1.274 -17.145 -13.256 -1.084 -2.303 -1.246 "H2''" VET 32 VET "H1'" "H1'" H 0 1 N N N -2.683 -15.529 -14.241 -1.645 -1.651 0.927 "H1'" VET 33 VET H3 H3 H 0 1 N N N -5.553 -15.549 -9.592 -4.317 2.329 -1.239 H3 VET 34 VET H61C H61C H 0 0 N N N -5.859 -13.347 -13.160 -3.773 0.655 2.402 H61C VET 35 VET H62C H62C H 0 0 N N N -4.381 -12.524 -13.766 -5.058 -0.576 2.394 H62C VET 36 VET H63C H63C H 0 0 N N N -4.799 -14.170 -14.354 -3.350 -1.073 2.438 H63C VET 37 VET HO6 HO6 H 0 1 N N N -2.355 -13.430 -13.045 -5.331 -1.893 0.321 HO6 VET 38 # 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 VET OP1 P DOUB N N 1 VET P OP2 SING N N 2 VET P "O5'" SING N N 3 VET P OP3 SING N N 4 VET "O5'" "C5'" SING N N 5 VET "C5'" "C4'" SING N N 6 VET "C4'" "C3'" SING N N 7 VET "C4'" "C6'" SING N N 8 VET "C3'" "O3'" SING N N 9 VET "C3'" "C2'" SING N N 10 VET "C2'" "C1'" SING N N 11 VET "C6'" "C1'" SING N N 12 VET "C1'" N1 SING N N 13 VET N1 C2 SING N N 14 VET N1 C5 SING N N 15 VET C2 O2 DOUB N N 16 VET C2 N3 SING N N 17 VET N3 C4 SING N N 18 VET C4 O4 DOUB N N 19 VET C4 C5 SING N N 20 VET C5 C6 SING N N 21 VET C5 O6 SING N N 22 VET OP2 H2P SING N N 23 VET OP3 H3P SING N N 24 VET "C5'" "H5'" SING N N 25 VET "C5'" "H5''" SING N N 26 VET "C4'" "H4'" SING N N 27 VET "C3'" "H3'" SING N N 28 VET "C6'" "H6'" SING N N 29 VET "C6'" "H6''" SING N N 30 VET "O3'" HA SING N N 31 VET "C2'" "H2'" SING N N 32 VET "C2'" "H2''" SING N N 33 VET "C1'" "H1'" SING N N 34 VET N3 H3 SING N N 35 VET C6 H61C SING N N 36 VET C6 H62C SING N N 37 VET C6 H63C SING N N 38 VET O6 HO6 SING N N 39 # 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 VET SMILES_CANONICAL CACTVS 3.352 "C[C@]1(O)N([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)C(=O)NC1=O" VET SMILES CACTVS 3.352 "C[C]1(O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2)C(=O)NC1=O" VET SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]1(C(=O)NC(=O)N1[C@@H]2C[C@@H]([C@H](C2)O)COP(=O)(O)O)O" VET SMILES "OpenEye OEToolkits" 1.6.1 "CC1(C(=O)NC(=O)N1C2CC(C(C2)O)COP(=O)(O)O)O" VET InChI InChI 1.03 "InChI=1S/C10H17N2O8P/c1-10(16)8(14)11-9(15)12(10)6-2-5(7(13)3-6)4-20-21(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6-,7+,10-/m1/s1" VET InChIKey InChI 1.03 JDPZWPHNVBGYQC-QGOVLLJGSA-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 VET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,2S,4R)-2-hydroxy-4-[(5R)-5-hydroxy-5-methyl-2,4-dioxo-imidazolidin-1-yl]cyclopentyl]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 VET "Create component" 2010-11-25 EBI VET "Modify descriptor" 2011-06-04 RCSB #