data_2EG
# 
_chem_comp.id                                    2EG 
_chem_comp.name                                  
;2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H18 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-19 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        375.274 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     2EG 
_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 
2EG OP3    O3P    O 0 1 N Y N -5.478 7.732  16.349 6.456  0.501  0.065  OP3    2EG 1  
2EG OP1    O1P    O 0 1 N N N -4.974 8.687  18.604 5.939  -0.420 -2.227 OP1    2EG 2  
2EG P      P      P 0 1 N N N -6.052 8.076  17.804 5.495  -0.341 -0.682 P      2EG 3  
2EG OP2    O2P    O 0 1 N N N -7.343 8.767  17.626 5.477  -1.823 -0.052 OP2    2EG 4  
2EG "O5'"  "O5'"  O 0 1 N N N -6.355 6.629  18.409 4.023  0.304  -0.579 "O5'"  2EG 5  
2EG "C5'"  "C5'"  C 0 1 N N N -7.379 5.831  17.847 3.391  0.604  0.667  "C5'"  2EG 6  
2EG "C4'"  "C4'"  C 0 1 N N R -7.392 4.427  18.446 2.008  1.204  0.405  "C4'"  2EG 7  
2EG "O4'"  "O4'"  O 0 1 N N N -6.226 3.705  18.066 1.133  0.223  -0.192 "O4'"  2EG 8  
2EG "C3'"  "C3'"  C 0 1 N N S -7.491 4.416  19.977 1.302  1.552  1.740  "C3'"  2EG 9  
2EG "O3'"  "O3'"  O 0 1 N N N -8.497 3.462  20.270 1.674  2.858  2.188  "O3'"  2EG 10 
2EG "C2'"  "C2'"  C 0 1 N N N -6.073 4.002  20.373 -0.192 1.511  1.338  "C2'"  2EG 11 
2EG "C1'"  "C1'"  C 0 1 N N R -5.710 3.071  19.220 -0.215 0.655  0.057  "C1'"  2EG 12 
2EG N9     N9     N 0 1 Y N N -4.260 2.799  19.056 -1.084 -0.508 0.251  N9     2EG 13 
2EG C4     C4     C 0 1 Y N N -3.738 1.590  18.671 -2.439 -0.547 0.063  C4     2EG 14 
2EG N3     N3     N 0 1 N N N -4.452 0.471  18.374 -3.354 0.352  -0.319 N3     2EG 15 
2EG C8     C8     C 0 1 Y N N -3.170 3.609  19.267 -0.689 -1.753 0.646  C8     2EG 16 
2EG N7     N7     N 0 1 Y N N -2.016 3.031  19.047 -1.721 -2.542 0.715  N7     2EG 17 
2EG C5     C5     C 0 1 Y N N -2.367 1.726  18.665 -2.836 -1.854 0.366  C5     2EG 18 
2EG C6     C6     C 0 1 N N N -1.574 0.579  18.307 -4.206 -2.188 0.257  C6     2EG 19 
2EG O6     O6     O 0 1 N N N -0.347 0.474  18.224 -4.596 -3.315 0.511  O6     2EG 20 
2EG N1     N1     N 0 1 N N N -2.327 -0.554 18.047 -5.071 -1.227 -0.135 N1     2EG 21 
2EG C2     C2     C 0 1 N N N -3.702 -0.600 18.073 -4.624 0.029  -0.415 C2     2EG 22 
2EG N2     N2     N 0 1 N N N -4.273 -1.768 17.757 -5.526 0.985  -0.810 N2     2EG 23 
2EG C21    C21    C 0 1 N N N -5.713 -1.963 17.550 -5.068 2.342  -1.117 C21    2EG 24 
2EG C22    C22    C 0 1 N N N -6.172 -3.209 18.309 -6.264 3.203  -1.529 C22    2EG 25 
2EG "H5'"  "H5'1" H 0 1 N N N -8.349 6.309  18.046 3.286  -0.310 1.251  "H5'"  2EG 26 
2EG "H5''" "H5'2" H 0 0 N N N -7.193 5.743  16.766 3.999  1.321  1.220  "H5''" 2EG 27 
2EG "H4'"  "H4'"  H 0 1 N N N -8.297 3.947  18.045 2.087  2.085  -0.231 "H4'"  2EG 28 
2EG "H3'"  "H3'"  H 0 1 N N N -7.769 5.341  20.503 1.521  0.805  2.503  "H3'"  2EG 29 
2EG "H2'"  "H2'1" H 0 1 N N N -5.391 4.862  20.449 -0.785 1.041  2.122  "H2'"  2EG 30 
2EG "H2''" "H2'2" H 0 0 N N N -6.000 3.537  21.367 -0.559 2.517  1.132  "H2''" 2EG 31 
2EG "H1'"  "H1'"  H 0 1 N N N -6.135 2.075  19.414 -0.573 1.252  -0.781 "H1'"  2EG 32 
2EG H8     H8     H 0 1 N N N -3.258 4.637  19.588 0.328  -2.041 0.868  H8     2EG 33 
2EG H1     H1     H 0 1 N N N -1.837 -1.397 17.825 -6.016 -1.433 -0.218 H1     2EG 34 
2EG H21    H21    H 0 1 N N N -3.677 -2.564 17.655 -6.467 0.762  -0.886 H21    2EG 35 
2EG H211   H211   H 0 0 N N N -6.260 -1.084 17.923 -4.596 2.775  -0.235 H211   2EG 36 
2EG H212   H212   H 0 0 N N N -5.915 -2.092 16.476 -4.347 2.306  -1.934 H212   2EG 37 
2EG H221   H221   H 0 0 N N N -6.282 -4.048 17.606 -6.984 3.239  -0.712 H221   2EG 38 
2EG H222   H222   H 0 0 N N N -5.425 -3.468 19.074 -5.923 4.213  -1.758 H222   2EG 39 
2EG H223   H223   H 0 0 N N N -7.139 -3.008 18.793 -6.736 2.771  -2.411 H223   2EG 40 
2EG HO1    HO1    H 0 1 N N N -8.472 3.249  21.195 1.258  3.121  3.021  HO1    2EG 41 
2EG HO2    HO2    H 0 1 N N N -7.743 8.916  18.475 4.867  -2.430 -0.493 HO2    2EG 42 
2EG HO3    HO3    H 0 1 N Y N -4.209 8.818  18.057 6.818  -0.800 -2.365 HO3    2EG 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 
2EG OP3   P      DOUB N N 1  
2EG OP1   P      SING N N 2  
2EG P     OP2    SING N N 3  
2EG P     "O5'"  SING N N 4  
2EG "O5'" "C5'"  SING N N 5  
2EG "C5'" "C4'"  SING N N 6  
2EG "C5'" "H5'"  SING N N 7  
2EG "C5'" "H5''" SING N N 8  
2EG "C4'" "O4'"  SING N N 9  
2EG "C4'" "C3'"  SING N N 10 
2EG "C4'" "H4'"  SING N N 11 
2EG "O4'" "C1'"  SING N N 12 
2EG "C3'" "O3'"  SING N N 13 
2EG "C3'" "C2'"  SING N N 14 
2EG "C3'" "H3'"  SING N N 15 
2EG "C2'" "C1'"  SING N N 16 
2EG "C2'" "H2'"  SING N N 17 
2EG "C2'" "H2''" SING N N 18 
2EG "C1'" N9     SING N N 19 
2EG "C1'" "H1'"  SING N N 20 
2EG N9    C4     SING Y N 21 
2EG N9    C8     SING Y N 22 
2EG C4    N3     SING N N 23 
2EG C4    C5     DOUB Y N 24 
2EG N3    C2     DOUB N N 25 
2EG C8    N7     DOUB Y N 26 
2EG C8    H8     SING N N 27 
2EG N7    C5     SING Y N 28 
2EG C5    C6     SING N N 29 
2EG C6    O6     DOUB N N 30 
2EG C6    N1     SING N N 31 
2EG N1    C2     SING N N 32 
2EG N1    H1     SING N N 33 
2EG C2    N2     SING N N 34 
2EG N2    C21    SING N N 35 
2EG N2    H21    SING N N 36 
2EG C21   C22    SING N N 37 
2EG C21   H211   SING N N 38 
2EG C21   H212   SING N N 39 
2EG C22   H221   SING N N 40 
2EG C22   H222   SING N N 41 
2EG C22   H223   SING N N 42 
2EG HO1   "O3'"  SING N N 43 
2EG HO2   OP2    SING N N 44 
2EG HO3   OP1    SING N N 45 
# 
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 
2EG SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(NCC)N1)C3OC(C(O)C3)COP(=O)(O)O"                                                                                                                                  
2EG InChI            InChI                1.02b "InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8+/m0/s1/f/h13,16,20-21H" 
2EG InChIKey         InChI                1.02b HXJCRKAPBPSPMX-WBXSDJNPDX                                                                                                                                                         
2EG SMILES_CANONICAL CACTVS               3.341 "CCNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                                                   
2EG SMILES           CACTVS               3.341 "CCNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                                                       
2EG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCNC1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1"                                                                                                                     
2EG SMILES           "OpenEye OEToolkits" 1.5.0 "CCNC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N1"                                                                                                                                  
# 
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 
2EG "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-ethylguanosine 5'-(dihydrogen phosphate)
;
2EG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(2-ethylamino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
