data_NF2 # _chem_comp.id NF2 _chem_comp.name "(1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PHOSPHONO-D-RIBITOL" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C12 H15 F2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-07 _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 340.214 _chem_comp.one_letter_code N _chem_comp.three_letter_code NF2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 NF2 F2 F2 F 0 1 N N N 16.456 9.018 4.886 -0.051 4.004 0.371 F2 NF2 1 NF2 C2 C2 C 0 1 Y N N 15.389 8.747 5.594 1.116 3.363 0.520 C2 NF2 2 NF2 C3 C3 C 0 1 Y N N 15.419 8.957 6.844 2.293 3.962 0.068 C3 NF2 3 NF2 C4 C4 C 0 1 Y N N 14.404 8.669 7.553 3.513 3.302 0.218 C4 NF2 4 NF2 F4 F4 F 0 1 N N N 14.351 8.860 8.868 4.637 3.885 -0.220 F4 NF2 5 NF2 C1 C1 C 0 1 Y N N 14.327 8.203 4.958 1.158 2.105 1.122 C1 NF2 6 NF2 C6 C6 C 0 1 Y N N 13.289 7.908 5.633 2.380 1.446 1.272 C6 NF2 7 NF2 C5 C5 C 0 1 Y N N 13.240 8.109 6.887 3.556 2.045 0.820 C5 NF2 8 NF2 CM CM C 0 1 N N N 12.054 7.733 7.720 4.860 1.337 0.982 CM NF2 9 NF2 "C1'" C1* C 0 1 N N S 14.404 7.906 3.457 -0.108 1.457 1.611 "C1'" NF2 10 NF2 "O4'" O4* O 0 1 N N N 13.087 7.814 2.874 0.104 0.632 2.780 "O4'" NF2 11 NF2 "C2'" C2* C 0 1 N N R 15.101 6.583 3.176 -0.759 0.546 0.574 "C2'" NF2 12 NF2 "O2'" O2* O 0 1 N N N 15.689 6.419 1.896 -1.572 1.268 -0.329 "O2'" NF2 13 NF2 "C3'" C3* C 0 1 N N S 13.914 5.644 3.287 -1.550 -0.419 1.436 "C3'" NF2 14 NF2 "O3'" O3* O 0 1 N N N 14.207 4.372 2.725 -2.781 0.169 1.856 "O3'" NF2 15 NF2 "C4'" C4* C 0 1 N N R 12.934 6.443 2.433 -0.639 -0.600 2.643 "C4'" NF2 16 NF2 "C5'" C5* C 0 1 N N N 11.473 6.014 2.467 0.354 -1.740 2.473 "C5'" NF2 17 NF2 "O5'" O5* O 0 1 N N N 11.004 6.072 3.827 1.158 -1.819 3.638 "O5'" NF2 18 NF2 P P P 0 1 N N N 9.431 5.986 4.194 2.303 -2.961 3.710 P NF2 19 NF2 OP1 O1P O 0 1 N N N 8.799 4.931 3.379 3.107 -2.973 4.978 OP1 NF2 20 NF2 OP2 O2P O 0 1 N N N 9.385 5.917 5.671 3.155 -2.736 2.354 OP2 NF2 21 NF2 OP3 O3P O 0 1 N Y N ? ? ? 1.479 -4.320 3.411 OP3 NF2 22 NF2 H3 H3 H 0 1 N N N 16.301 9.378 7.303 2.259 4.941 -0.400 H3 NF2 23 NF2 H6 H6 H 0 1 N N N 12.434 7.479 5.131 2.415 0.466 1.742 H6 NF2 24 NF2 HM1 1HM H 0 1 N N N 11.650 6.771 7.370 5.671 1.925 0.536 HM1 NF2 25 NF2 HM2 2HM H 0 1 N N N 11.281 8.510 7.629 5.093 1.171 2.042 HM2 NF2 26 NF2 HM3 3HM H 0 1 N N N 12.359 7.641 8.773 4.839 0.350 0.502 HM3 NF2 27 NF2 "H1'" H1* H 0 1 N N N 14.972 8.739 3.017 -0.789 2.266 1.901 "H1'" NF2 28 NF2 "H2'" H2* H 0 1 N N N 15.961 6.442 3.847 0.001 -0.001 0.003 "H2'" NF2 29 NF2 "HO2'" 2HO* H 0 0 N N N 15.007 6.382 1.236 -1.152 1.209 -1.205 "HO2'" NF2 30 NF2 "H3'" H3* H 0 1 N N N 13.572 5.399 4.303 -1.796 -1.352 0.922 "H3'" NF2 31 NF2 "HO3'" H3T H 0 0 N Y N 15.145 4.289 2.600 -3.060 0.760 1.141 "HO3'" NF2 32 NF2 "H4'" H4* H 0 1 N N N 13.186 6.274 1.376 -1.206 -0.749 3.568 "H4'" NF2 33 NF2 "H5'" 1H5* H 0 1 N N N 11.376 4.988 2.082 0.994 -1.555 1.609 "H5'" NF2 34 NF2 "H5''" 2H5* H 0 0 N N N 10.874 6.689 1.839 -0.177 -2.684 2.340 "H5''" NF2 35 NF2 HOP2 2HOP H 0 0 N N N 10.270 5.902 6.015 3.960 -3.276 2.204 HOP2 NF2 36 NF2 HOP3 3HOP H 0 0 N N N -0.924 -0.050 0.216 1.941 -5.182 3.489 HOP3 NF2 37 # 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 NF2 F2 C2 SING N N 1 NF2 C2 C3 DOUB Y N 2 NF2 C2 C1 SING Y N 3 NF2 C3 C4 SING Y N 4 NF2 C3 H3 SING N N 5 NF2 C4 F4 SING N N 6 NF2 C4 C5 DOUB Y N 7 NF2 C1 C6 DOUB Y N 8 NF2 C1 "C1'" SING N N 9 NF2 C6 C5 SING Y N 10 NF2 C6 H6 SING N N 11 NF2 C5 CM SING N N 12 NF2 CM HM1 SING N N 13 NF2 CM HM2 SING N N 14 NF2 CM HM3 SING N N 15 NF2 "C1'" "O4'" SING N N 16 NF2 "C1'" "C2'" SING N N 17 NF2 "C1'" "H1'" SING N N 18 NF2 "O4'" "C4'" SING N N 19 NF2 "C2'" "O2'" SING N N 20 NF2 "C2'" "C3'" SING N N 21 NF2 "C2'" "H2'" SING N N 22 NF2 "O2'" "HO2'" SING N N 23 NF2 "C3'" "O3'" SING N N 24 NF2 "C3'" "C4'" SING N N 25 NF2 "C3'" "H3'" SING N N 26 NF2 "O3'" "HO3'" SING N N 27 NF2 "C4'" "C5'" SING N N 28 NF2 "C4'" "H4'" SING N N 29 NF2 "C5'" "O5'" SING N N 30 NF2 "C5'" "H5'" SING N N 31 NF2 "C5'" "H5''" SING N N 32 NF2 "O5'" P SING N N 33 NF2 P OP1 DOUB N N 34 NF2 P OP2 SING N N 35 NF2 P OP3 SING N N 36 NF2 OP2 HOP2 SING N N 37 NF2 OP3 HOP3 SING N N 38 # 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 NF2 SMILES ACDLabs 10.04 "O=P(OCC2OC(c1cc(c(F)cc1F)C)C(O)C2O)(O)O" NF2 SMILES_CANONICAL CACTVS 3.341 "Cc1cc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c(F)cc1F" NF2 SMILES CACTVS 3.341 "Cc1cc([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c(F)cc1F" NF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1F)F)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" NF2 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(cc1F)F)C2C(C(C(O2)COP(=O)(O)O)O)O" NF2 InChI InChI 1.03 "InChI=1S/C12H15F2O7P/c1-5-2-6(8(14)3-7(5)13)12-11(16)10(15)9(21-12)4-20-22(17,18)19/h2-3,9-12,15-16H,4H2,1H3,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1" NF2 InChIKey InChI 1.03 DMROPYMHNVLDPZ-KKOKHZNYSA-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 NF2 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1,4-anhydro-1-(2,4-difluoro-5-methylphenyl)-5-O-phosphono-D-ribitol" NF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S)-5-(2,4-difluoro-5-methyl-phenyl)-3,4-dihydroxy-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 NF2 "Create component" 2006-03-07 RCSB NF2 "Modify descriptor" 2011-06-04 RCSB #