data_G38
# 
_chem_comp.id                                    G38 
_chem_comp.name                                  "3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N6 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1998-01-28 
_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                        346.236 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     G38 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        363D 
_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 
G38 PA     PA   P 0 1 N N N 0.689  17.246 59.031 -0.797 0.293  -4.959 PA     G38 1  
G38 O1A    O1A  O 0 1 N N N -0.180 18.142 58.200 -1.559 -0.963 -4.785 O1A    G38 2  
G38 O2A    O2A  O 0 1 N N N 1.092  15.919 58.496 0.418  0.045  -5.985 O2A    G38 3  
G38 O3P    O3P  O 0 1 N Y N -0.094 17.061 60.434 -1.769 1.434  -5.546 O3P    G38 4  
G38 "O5'"  O5*  O 0 1 N N N 2.038  18.011 59.396 -0.210 0.767  -3.537 "O5'"  G38 5  
G38 "C5'"  C5*  C 0 1 N N N 2.014  19.385 59.799 0.640  -0.281 -3.070 "C5'"  G38 6  
G38 "C4'"  C4*  C 0 1 N N S 3.416  19.872 60.095 1.233  0.107  -1.715 "C4'"  G38 7  
G38 "O4'"  O4*  O 0 1 N N N 3.921  19.296 61.323 0.181  0.291  -0.739 "O4'"  G38 8  
G38 "C3'"  C3*  C 0 1 N N S 4.510  19.581 59.064 2.096  -1.041 -1.148 "C3'"  G38 9  
G38 "C2'"  C2*  C 0 1 N N N 5.735  19.822 59.922 1.822  -1.007 0.371  "C2'"  G38 10 
G38 "C1'"  C1*  C 0 1 N N R 5.329  19.096 61.201 0.825  0.160  0.546  "C1'"  G38 11 
G38 N9     N9   N 0 1 Y N N 5.570  17.657 61.155 -0.160 -0.161 1.581  N9     G38 12 
G38 C8     C8   C 0 1 Y N N 4.663  16.667 60.858 -1.358 -0.785 1.389  C8     G38 13 
G38 N7     N7   N 0 1 Y N N 5.179  15.476 60.915 -1.978 -0.910 2.526  N7     G38 14 
G38 C5     C5   C 0 1 Y N N 6.503  15.692 61.272 -1.217 -0.377 3.513  C5     G38 15 
G38 C6     C6   C 0 1 N N N 7.553  14.767 61.522 -1.376 -0.233 4.911  C6     G38 16 
G38 O6     O6   O 0 1 N N N 7.507  13.542 61.523 -2.379 -0.641 5.471  O6     G38 17 
G38 N1     N1   N 0 1 N N N 8.740  15.413 61.826 -0.388 0.366  5.611  N1     G38 18 
G38 C2     C2   C 0 1 N N N 8.895  16.778 61.919 0.729  0.818  4.975  C2     G38 19 
G38 N2     N2   N 0 1 N N N 10.104 17.216 62.214 1.716  1.424  5.711  N2     G38 20 
G38 N3     N3   N 0 1 N N N 7.926  17.646 61.734 0.889  0.690  3.676  N3     G38 21 
G38 C4     C4   C 0 1 Y N N 6.763  17.034 61.408 -0.044 0.102  2.919  C4     G38 22 
G38 N      N    N 0 1 N N N 4.450  20.513 57.960 3.519  -0.797 -1.419 N      G38 23 
G38 H2A    H2A  H 0 1 N N N 1.178  15.971 57.551 0.888  0.886  -6.071 H2A    G38 24 
G38 H3P    H3P  H 0 1 N N N 0.534  17.025 61.146 -2.098 1.111  -6.396 H3P    G38 25 
G38 "H5'1" 1H5* H 0 0 N N N 1.585  19.992 58.988 1.445  -0.441 -3.787 "H5'1" G38 26 
G38 "H5'2" 2H5* H 0 0 N N N 1.403  19.480 60.709 0.061  -1.198 -2.964 "H5'2" G38 27 
G38 "H4'"  H4*  H 0 1 N N N 3.252  20.959 60.119 1.827  1.016  -1.808 "H4'"  G38 28 
G38 "H3'"  H3*  H 0 1 N N N 4.457  18.590 58.589 1.786  -1.996 -1.571 "H3'"  G38 29 
G38 "H2'1" 1H2* H 0 0 N N N 6.651  19.408 59.475 1.373  -1.944 0.699  "H2'1" G38 30 
G38 "H2'2" 2H2* H 0 0 N N N 5.989  20.883 60.063 2.742  -0.809 0.921  "H2'2" G38 31 
G38 "H1'"  H1*  H 0 1 N N N 5.922  19.491 62.039 1.355  1.077  0.800  "H1'"  G38 32 
G38 H8     H8   H 0 1 N N N 3.631  16.859 60.604 -1.736 -1.124 0.436  H8     G38 33 
G38 HN3    3HN  H 0 1 N N N 9.546  14.845 61.991 -0.474 0.477  6.571  HN3    G38 34 
G38 H2N1   1H2N H 0 0 N N N 10.098 18.215 62.255 2.517  1.751  5.272  H2N1   G38 35 
G38 H2N2   2H2N H 0 0 N N N 10.904 16.638 62.373 1.612  1.526  6.670  H2N2   G38 36 
G38 HN1    1HN  H 0 1 N N N 4.436  21.448 58.313 4.029  -1.560 -1.000 HN1    G38 37 
G38 HN2    2HN  H 0 1 N N N 5.252  20.389 57.376 3.643  -0.880 -2.417 HN2    G38 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 
G38 PA    O1A    DOUB N N 1  
G38 PA    O2A    SING N N 2  
G38 PA    O3P    SING N N 3  
G38 PA    "O5'"  SING N N 4  
G38 O2A   H2A    SING N N 5  
G38 O3P   H3P    SING N N 6  
G38 "O5'" "C5'"  SING N N 7  
G38 "C5'" "C4'"  SING N N 8  
G38 "C5'" "H5'1" SING N N 9  
G38 "C5'" "H5'2" SING N N 10 
G38 "C4'" "O4'"  SING N N 11 
G38 "C4'" "C3'"  SING N N 12 
G38 "C4'" "H4'"  SING N N 13 
G38 "O4'" "C1'"  SING N N 14 
G38 "C3'" "C2'"  SING N N 15 
G38 "C3'" N      SING N N 16 
G38 "C3'" "H3'"  SING N N 17 
G38 "C2'" "C1'"  SING N N 18 
G38 "C2'" "H2'1" SING N N 19 
G38 "C2'" "H2'2" SING N N 20 
G38 "C1'" N9     SING N N 21 
G38 "C1'" "H1'"  SING N N 22 
G38 N9    C8     SING Y N 23 
G38 N9    C4     SING Y N 24 
G38 C8    N7     DOUB Y N 25 
G38 C8    H8     SING N N 26 
G38 N7    C5     SING Y N 27 
G38 C5    C6     SING N N 28 
G38 C5    C4     DOUB Y N 29 
G38 C6    O6     DOUB N N 30 
G38 C6    N1     SING N N 31 
G38 N1    C2     SING N N 32 
G38 N1    HN3    SING N N 33 
G38 C2    N2     SING N N 34 
G38 C2    N3     DOUB N N 35 
G38 N2    H2N1   SING N N 36 
G38 N2    H2N2   SING N N 37 
G38 N3    C4     SING N N 38 
G38 N     HN1    SING N N 39 
G38 N     HN2    SING 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 
G38 SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(N)C3)COP(=O)(O)O"                                                                                                                           
G38 InChI            InChI                1.02b "InChI=1/C10H15N6O6P/c11-4-1-6(22-5(4)2-21-23(18,19)20)16-3-13-7-8(16)14-10(12)15-9(7)17/h3-6H,1-2,11H2,(H2,18,19,20)(H3,12,14,15,17)/t4-,5+,6+/m0/s1/f/h15,18-19H,12H2" 
G38 InChIKey         InChI                1.02b NXFVSUMASOHYEH-CVYNDTBPDC                                                                                                                                                
G38 SMILES_CANONICAL CACTVS               3.341 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                             
G38 SMILES           CACTVS               3.341 "N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                                  
G38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)N)N=C(NC2=O)N"                                                                                                              
G38 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)N)N=C(NC2=O)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 
G38 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-amino-2',3'-dideoxyguanosine 5'-(dihydrogen phosphate)
;
G38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
