data_01G
# 
_chem_comp.id                                    01G 
_chem_comp.name                                  
;8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N6 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        608.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     01G 
_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        2R75 
_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 
01G CAA    CAA    C 0 1 N N N -8.742  -2.910 14.407 6.592  0.354  -1.061 CAA    01G 1  
01G CAC    CAC    C 0 1 N N N -10.133 -3.417 14.297 7.402  -0.186 -2.243 CAC    01G 2  
01G OAF    OAF    O 0 1 N N N -11.018 -2.897 15.263 7.221  0.675  -3.371 OAF    01G 3  
01G CAD    CAD    C 0 1 N N N -10.617 -3.266 16.587 5.858  0.810  -3.780 CAD    01G 4  
01G CAB    CAB    C 0 1 N N N -9.158  -2.895 16.861 5.033  1.360  -2.613 CAB    01G 5  
01G NAE    NAE    N 0 1 N N N -8.238  -3.148 15.712 5.180  0.470  -1.453 NAE    01G 6  
01G C8     C8     C 0 1 Y N N -6.945  -3.057 15.902 4.406  0.905  -0.393 C8     01G 7  
01G N7     N7     N 0 1 Y N N -6.529  -1.991 16.582 4.560  2.042  0.237  N7     01G 8  
01G C5     C5     C 0 1 Y N N -5.190  -2.114 16.665 3.627  2.139  1.220  C5     01G 9  
01G C6     C6     C 0 1 N N N -4.213  -1.362 17.293 3.323  3.119  2.191  C6     01G 10 
01G O6     O6     O 0 1 N N N -4.436  -0.252 17.850 3.971  4.150  2.262  O6     01G 11 
01G N1     N1     N 0 1 N N N -2.955  -1.831 17.208 2.298  2.887  3.040  N1     01G 12 
01G C2     C2     C 0 1 N N N -2.616  -2.962 16.603 1.581  1.731  2.952  C2     01G 13 
01G N2     N2     N 0 1 N N N -1.308  -3.289 16.596 0.544  1.521  3.828  N2     01G 14 
01G N3     N3     N 0 1 N N N -3.515  -3.718 16.008 1.853  0.812  2.053  N3     01G 15 
01G C4     C4     C 0 1 Y N N -4.806  -3.299 16.049 2.855  0.974  1.180  C4     01G 16 
01G N9     N9     N 0 1 Y N N -5.898  -3.880 15.548 3.359  0.214  0.154  N9     01G 17 
01G "C1'"  "C1'"  C 0 1 N N R -5.865  -5.134 14.881 2.867  -1.097 -0.275 "C1'"  01G 18 
01G "O4'"  "O4'"  O 0 1 N N N -5.863  -4.827 13.407 1.424  -1.139 -0.229 "O4'"  01G 19 
01G "C2'"  "C2'"  C 0 1 N N R -6.973  -6.122 15.074 3.292  -2.196 0.732  "C2'"  01G 20 
01G "O2'"  "O2'"  O 0 1 N N N -6.419  -7.345 15.585 4.596  -2.694 0.422  "O2'"  01G 21 
01G "C3'"  "C3'"  C 0 1 N N S -7.642  -6.263 13.686 2.216  -3.284 0.498  "C3'"  01G 22 
01G "O3'"  "O3'"  O 0 1 N N N -8.159  -7.551 13.466 2.711  -4.298 -0.379 "O3'"  01G 23 
01G "C4'"  "C4'"  C 0 1 N N R -6.557  -5.944 12.739 1.047  -2.524 -0.157 "C4'"  01G 24 
01G "C5'"  "C5'"  C 0 1 N N N -7.054  -5.407 11.388 -0.215 -2.675 0.695  "C5'"  01G 25 
01G "O5'"  "O5'"  O 0 1 N N N -7.864  -4.297 11.577 -1.316 -2.053 0.031  "O5'"  01G 26 
01G PA     PA     P 0 1 N N S -7.497  -2.923 10.900 -2.805 -2.021 0.643  PA     01G 27 
01G O2A    O2A    O 0 1 N N N -8.260  -1.847 11.610 -3.384 -3.521 0.725  O2A    01G 28 
01G O1A    O1A    O 0 1 N N N -6.025  -2.741 10.809 -2.768 -1.431 2.000  O1A    01G 29 
01G O3A    O3A    O 0 1 N N N -8.113  -3.084 9.421  -3.755 -1.130 -0.304 O3A    01G 30 
01G PB     PB     P 0 1 N N R -7.555  -2.355 8.118  -5.162 -0.378 -0.086 PB     01G 31 
01G O2B    O2B    O 0 1 N N N -7.488  -0.889 8.364  -6.352 -1.462 -0.065 O2B    01G 32 
01G O1B    O1B    O 0 1 N N N -6.295  -2.979 7.666  -5.138 0.352  1.201  O1B    01G 33 
01G O3B    O3B    O 0 1 N N N -8.686  -2.692 7.083  -5.406 0.663  -1.290 O3B    01G 34 
01G PG     PG     P 0 1 N N N -10.051 -1.866 6.528  -6.343 1.960  -1.474 PG     01G 35 
01G O2G    O2G    O 0 1 N N N -10.419 -0.986 7.776  -7.869 1.493  -1.690 O2G    01G 36 
01G O3G    O3G    O 0 1 N N N -9.568  -0.981 5.315  -6.252 2.810  -0.266 O3G    01G 37 
01G O1G    O1G    O 0 1 N N N -10.948 -2.991 6.181  -5.852 2.798  -2.758 O1G    01G 38 
01G HAA1   1HAA   H 0 0 N N N -8.108  -3.428 13.673 6.681  -0.330 -0.217 HAA1   01G 39 
01G HAA2   2HAA   H 0 0 N N N -8.736  -1.828 14.210 6.973  1.335  -0.777 HAA2   01G 40 
01G HAC1   1HAC   H 0 0 N N N -10.516 -3.140 13.304 8.458  -0.220 -1.976 HAC1   01G 41 
01G HAC2   2HAC   H 0 0 N N N -10.089 -4.504 14.459 7.056  -1.190 -2.493 HAC2   01G 42 
01G HAD1   1HAD   H 0 0 N N N -11.257 -2.739 17.310 5.797  1.497  -4.624 HAD1   01G 43 
01G HAD2   2HAD   H 0 0 N N N -10.719 -4.357 16.686 5.468  -0.164 -4.074 HAD2   01G 44 
01G HAB1   1HAB   H 0 0 N N N -8.809  -3.497 17.713 5.389  2.357  -2.354 HAB1   01G 45 
01G HAB2   2HAB   H 0 0 N N N -9.135  -1.813 17.057 3.983  1.412  -2.902 HAB2   01G 46 
01G HN1    HN1    H 0 1 N N N -2.226  -1.291 17.629 2.071  3.546  3.715  HN1    01G 47 
01G HN21   1HN2   H 0 0 N N N -0.768  -2.609 17.092 0.331  2.190  4.497  HN21   01G 48 
01G HN22   2HN2   H 0 0 N N N -0.929  -4.102 16.155 0.024  0.703  3.777  HN22   01G 49 
01G "H1'"  "H1'"  H 0 1 N N N -4.985  -5.627 15.320 3.228  -1.332 -1.276 "H1'"  01G 50 
01G "H2'"  "H2'"  H 0 1 N N N -7.732  -5.813 15.808 3.253  -1.822 1.755  "H2'"  01G 51 
01G "HO2'" "HO2'" H 0 0 N N N -6.297  -7.960 14.872 4.906  -3.383 1.024  "HO2'" 01G 52 
01G "H3'"  "H3'"  H 0 1 N N N -8.513  -5.600 13.579 1.903  -3.721 1.447  "H3'"  01G 53 
01G "HO3'" "HO3'" H 0 0 N N N -8.276  -7.691 12.534 3.484  -4.769 -0.038 "HO3'" 01G 54 
01G "H4'"  "H4'"  H 0 1 N N N -5.963  -6.844 12.521 0.868  -2.912 -1.160 "H4'"  01G 55 
01G "H5'1" "1H5'" H 0 0 N N N -7.631  -6.192 10.878 -0.430 -3.734 0.841  "H5'1" 01G 56 
01G "H5'2" "2H5'" H 0 0 N N N -6.186  -5.116 10.778 -0.059 -2.200 1.663  "H5'2" 01G 57 
01G HO2A   HO2A   H 0 0 N N N -8.422  -2.112 12.508 -3.437 -3.969 -0.130 HO2A   01G 58 
01G HO2B   HO2B   H 0 0 N N N -7.474  -0.725 9.300  -6.428 -1.979 -0.879 HO2B   01G 59 
01G HO2G   HO2G   H 0 0 N N N -10.493 -1.540 8.544  -8.002 0.932  -2.466 HO2G   01G 60 
01G HO1G   HO1G   H 0 0 N N N -11.140 -2.968 5.251  -6.372 3.595  -2.930 HO1G   01G 61 
# 
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 
01G O3G   PG     DOUB N N 1  
01G O1G   PG     SING N N 2  
01G PG    O3B    SING N N 3  
01G PG    O2G    SING N N 4  
01G O3B   PB     SING N N 5  
01G O1B   PB     DOUB N N 6  
01G PB    O2B    SING N N 7  
01G PB    O3A    SING N N 8  
01G O3A   PA     SING N N 9  
01G O1A   PA     DOUB N N 10 
01G PA    "O5'"  SING N N 11 
01G PA    O2A    SING N N 12 
01G "C5'" "O5'"  SING N N 13 
01G "C5'" "C4'"  SING N N 14 
01G "C4'" "O4'"  SING N N 15 
01G "C4'" "C3'"  SING Y N 16 
01G "O4'" "C1'"  SING Y N 17 
01G "O3'" "C3'"  SING N N 18 
01G "C3'" "C2'"  SING N N 19 
01G CAC   CAA    SING N N 20 
01G CAC   OAF    SING N N 21 
01G CAA   NAE    SING N N 22 
01G "C1'" "C2'"  SING N N 23 
01G "C1'" N9     SING N N 24 
01G "C2'" "O2'"  SING N N 25 
01G OAF   CAD    SING N N 26 
01G N9    C8     SING N N 27 
01G N9    C4     SING Y N 28 
01G NAE   C8     SING Y N 29 
01G NAE   CAB    SING Y N 30 
01G C8    N7     DOUB N N 31 
01G N3    C4     SING N N 32 
01G N3    C2     DOUB N N 33 
01G C4    C5     DOUB N N 34 
01G N7    C5     SING N N 35 
01G CAD   CAB    SING N N 36 
01G N2    C2     SING N N 37 
01G C2    N1     SING N N 38 
01G C5    C6     SING N N 39 
01G N1    C6     SING N N 40 
01G C6    O6     DOUB N N 41 
01G CAA   HAA1   SING N N 42 
01G CAA   HAA2   SING N N 43 
01G CAC   HAC1   SING N N 44 
01G CAC   HAC2   SING N N 45 
01G CAD   HAD1   SING N N 46 
01G CAD   HAD2   SING N N 47 
01G CAB   HAB1   SING N N 48 
01G CAB   HAB2   SING N N 49 
01G N1    HN1    SING N N 50 
01G N2    HN21   SING N N 51 
01G N2    HN22   SING N N 52 
01G "C1'" "H1'"  SING N N 53 
01G "C2'" "H2'"  SING N N 54 
01G "O2'" "HO2'" SING N N 55 
01G "C3'" "H3'"  SING N N 56 
01G "O3'" "HO3'" SING N N 57 
01G "C4'" "H4'"  SING N N 58 
01G "C5'" "H5'1" SING N N 59 
01G "C5'" "H5'2" SING N N 60 
01G O2A   HO2A   SING N N 61 
01G O2B   HO2B   SING N N 62 
01G O2G   HO2G   SING N N 63 
01G O1G   HO1G   SING N N 64 
# 
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 
01G SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O 
01G InChI            InChI                1.02b 
InChI=1/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1/f/h18,24-25,27,29H,15H2 
01G InChIKey         InChI                1.02b YYAPYNUGMUZNGD-URCPGVGBDD 
01G SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(nc2C(=O)N1)N4CCOCC4 
01G SMILES           CACTVS               3.341 NC1=Nc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c(nc2C(=O)N1)N4CCOCC4 
01G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1COCCN1c2nc3c(n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N 
01G SMILES           "OpenEye OEToolkits" 1.5.0 C1COCCN1c2nc3c(n2C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC3=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 
01G "SYSTEMATIC NAME" ACDLabs              10.04 
;8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
;
01G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-8-morpholin-4-yl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
