data_N1C
# 
_chem_comp.id                                    N1C 
_chem_comp.name                                  
;N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N4 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-13 
_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                        540.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N1C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
N1C O1B    O1B  O 0 1 N N N 5.561  3.510  3.387  -2.097 -0.613 -1.920 O1B    N1C 1  
N1C PB     PB   P 0 1 N N N 4.162  4.101  3.481  -1.460 0.763  -2.486 PB     N1C 2  
N1C O3A    O3A  O 0 1 N N N 3.629  3.954  4.990  0.082  0.354  -2.750 O3A    N1C 3  
N1C O2B    O2B  O 0 1 N N N 3.874  5.544  3.058  -2.167 1.345  -3.675 O2B    N1C 4  
N1C O5D    O5D  O 0 1 N N N 3.165  3.157  2.632  -1.358 1.725  -1.190 O5D    N1C 5  
N1C C5D    C5D  C 0 1 N N N 1.756  3.396  2.690  -2.510 1.997  -0.406 C5D    N1C 6  
N1C C4D    C4D  C 0 1 N N N 1.192  3.662  1.287  -2.116 2.326  1.035  C4D    N1C 7  
N1C C3D    C3D  C 0 1 N N N -0.307 3.463  1.269  -1.155 3.503  1.178  C3D    N1C 8  
N1C O3D    O3D  O 0 1 N N N -0.890 4.584  0.591  -1.443 4.181  2.403  O3D    N1C 9  
N1C C2D    C2D  C 0 1 N N N -0.540 2.156  0.527  0.197  2.831  1.289  C2D    N1C 10 
N1C O2D    O2D  O 0 1 N N N -1.350 2.416  -0.624 1.158  3.622  1.959  O2D    N1C 11 
N1C O4D    O4D  O 0 1 N N N 1.690  2.743  0.305  -1.454 1.175  1.618  O4D    N1C 12 
N1C C1D    C1D  C 0 1 N N N 0.831  1.612  0.125  -0.143 1.568  2.069  C1D    N1C 13 
N1C N1     N1   N 0 1 N N N 1.306  0.580  1.065  0.848  0.502  1.860  N1     N1C 14 
N1C C6     C6   C 0 1 N N N 0.422  -0.351 1.672  1.868  0.329  2.830  C6     N1C 15 
N1C O6     O6   O 0 1 N N N -0.795 -0.396 1.404  1.948  0.905  3.909  O6     N1C 16 
N1C C5     C5   C 0 1 N N N 0.995  -1.327 2.628  2.871  -0.607 2.384  C5     N1C 17 
N1C N7     N7   N 0 1 N N N 0.454  -2.319 3.369  4.012  -0.989 3.027  N7     N1C 18 
N1C C8     C8   C 0 1 N N N 1.464  -2.881 4.069  4.614  -1.787 2.168  C8     N1C 19 
N1C C2     C2   C 0 1 N N N 2.614  0.535  1.390  0.863  -0.205 0.643  C2     N1C 20 
N1C N3     N3   N 0 1 N N N 3.127  -0.350 2.263  1.766  -1.051 0.242  N3     N1C 21 
N1C C4     C4   C 0 1 N N N 2.350  -1.274 2.893  2.759  -1.193 1.146  C4     N1C 22 
N1C N9     N9   N 0 1 N N N 2.610  -2.251 3.771  3.906  -1.922 0.998  N9     N1C 23 
N1C "C1'"  C1*  C 0 1 N N N 3.915  -2.596 4.389  4.358  -2.644 -0.182 "C1'"  N1C 24 
N1C "O4'"  O4*  O 0 1 N N N 4.005  -1.740 5.535  4.241  -1.753 -1.320 "O4'"  N1C 25 
N1C "C2'"  C2*  C 0 1 N N N 5.137  -2.306 3.526  3.568  -3.931 -0.464 "C2'"  N1C 26 
N1C "O2'"  O2*  O 0 1 N N N 6.065  -3.383 3.711  4.437  -5.051 -0.397 "O2'"  N1C 27 
N1C "C3'"  C3*  C 0 1 N N N 5.700  -1.082 4.161  3.126  -3.682 -1.852 "C3'"  N1C 28 
N1C "O3'"  O3*  O 0 1 N N N 6.795  -0.460 3.732  2.374  -4.584 -2.542 "O3'"  N1C 29 
N1C "C4'"  C4*  C 0 1 N N N 4.996  -0.736 5.221  3.499  -2.471 -2.255 "C4'"  N1C 30 
N1C "C5'"  C5*  C 0 1 N N N 5.175  0.535  6.022  3.201  -1.790 -3.544 "C5'"  N1C 31 
N1C "O5'"  O5*  O 0 1 N N N 4.473  1.611  5.393  2.322  -0.698 -3.290 "O5'"  N1C 32 
N1C PA     PA   P 0 1 N N N 4.419  3.066  6.079  0.737  -0.881 -3.562 PA     N1C 33 
N1C O1A    O1A  O 0 1 N N N 5.832  3.585  6.240  0.163  -2.224 -3.213 O1A    N1C 34 
N1C O2A    O2A  O 0 1 N N N 3.506  3.006  7.278  0.561  -0.444 -5.108 O2A    N1C 35 
N1C HO1B   HO1B H 0 0 N N N 5.793  3.387  2.474  -2.889 -0.984 -2.364 HO1B   N1C 36 
N1C H5D1   1H5D H 0 0 N N N 1.259  2.512  3.115  -3.165 1.120  -0.410 H5D1   N1C 37 
N1C H5D2   2H5D H 0 0 N N N 1.572  4.280  3.319  -3.046 2.835  -0.861 H5D2   N1C 38 
N1C H4D    H4D  H 0 1 N N N 1.494  4.693  1.050  -3.031 2.494  1.615  H4D    N1C 39 
N1C H3D    H3D  H 0 1 N N N -0.762 3.406  2.269  -1.218 4.241  0.374  H3D    N1C 40 
N1C HO3D   HO3D H 0 0 N N N -1.019 5.295  1.207  -1.819 5.040  2.159  HO3D   N1C 41 
N1C H2D    H2D  H 0 1 N N N -1.062 1.417  1.152  0.583  2.592  0.292  H2D    N1C 42 
N1C HO2D   HO2D H 0 0 N N N -2.262 2.474  -0.364 0.694  4.401  2.313  HO2D   N1C 43 
N1C H1D    H1D  H 0 1 N N N 0.806  1.174  -0.884 -0.210 1.780  3.143  H1D    N1C 44 
N1C H8     H8   H 0 1 N N N 1.364  -3.706 4.759  5.564  -2.279 2.329  H8     N1C 45 
N1C H2     H2   H 0 1 N N N 3.283  1.245  0.926  -0.000 -0.000 0.000  H2     N1C 46 
N1C "H1'"  H1*  H 0 1 N N N 3.930  -3.679 4.583  5.428  -2.849 -0.043 "H1'"  N1C 47 
N1C "H2'"  H2*  H 0 1 N N N 4.923  -2.191 2.453  2.730  -4.093 0.221  "H2'"  N1C 48 
N1C "HO2'" HO2* H 0 0 N N N 6.270  -3.773 2.869  5.171  -4.804 0.189  "HO2'" N1C 49 
N1C "HO3'" HO3* H 0 0 N N N 6.729  -0.312 2.796  2.073  -4.209 -3.384 "HO3'" N1C 50 
N1C "H5'1" 1H5* H 0 0 N N N 4.777  0.385  7.036  4.121  -1.391 -3.981 "H5'1" N1C 51 
N1C "H5'2" 2H5* H 0 0 N N N 6.246  0.782  6.074  2.755  -2.469 -4.279 "H5'2" N1C 52 
N1C HO2A   HO2A H 0 0 N N N 4.027  2.993  8.073  -0.345 -0.358 -5.474 HO2A   N1C 53 
# 
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 
N1C O1B   PB     SING N N 1  
N1C O1B   HO1B   SING N N 2  
N1C PB    O5D    SING N N 3  
N1C PB    O2B    DOUB N N 4  
N1C PB    O3A    SING N N 5  
N1C O3A   PA     SING N N 6  
N1C O5D   C5D    SING N N 7  
N1C C5D   C4D    SING N N 8  
N1C C5D   H5D1   SING N N 9  
N1C C5D   H5D2   SING N N 10 
N1C C4D   O4D    SING N N 11 
N1C C4D   C3D    SING N N 12 
N1C C4D   H4D    SING N N 13 
N1C C3D   C2D    SING N N 14 
N1C C3D   O3D    SING N N 15 
N1C C3D   H3D    SING N N 16 
N1C O3D   HO3D   SING N N 17 
N1C C2D   O2D    SING N N 18 
N1C C2D   C1D    SING N N 19 
N1C C2D   H2D    SING N N 20 
N1C O2D   HO2D   SING N N 21 
N1C O4D   C1D    SING N N 22 
N1C C1D   N1     SING N N 23 
N1C C1D   H1D    SING N N 24 
N1C N1    C2     SING N N 25 
N1C N1    C6     SING N N 26 
N1C C6    O6     DOUB N N 27 
N1C C6    C5     SING N N 28 
N1C C5    C4     DOUB N N 29 
N1C C5    N7     SING N N 30 
N1C N7    C8     DOUB N N 31 
N1C C8    N9     SING N N 32 
N1C C8    H8     SING N N 33 
N1C C2    N3     DOUB N N 34 
N1C C2    H2     SING N N 35 
N1C N3    C4     SING N N 36 
N1C C4    N9     SING N N 37 
N1C N9    "C1'"  SING N N 38 
N1C "C1'" "C2'"  SING N N 39 
N1C "C1'" "O4'"  SING N N 40 
N1C "C1'" "H1'"  SING N N 41 
N1C "O4'" "C4'"  SING N N 42 
N1C "C2'" "O2'"  SING N N 43 
N1C "C2'" "C3'"  SING N N 44 
N1C "C2'" "H2'"  SING N N 45 
N1C "O2'" "HO2'" SING N N 46 
N1C "C3'" "O3'"  SING N N 47 
N1C "C3'" "C4'"  DOUB N N 48 
N1C "O3'" "HO3'" SING N N 49 
N1C "C4'" "C5'"  SING N N 50 
N1C "C5'" "O5'"  SING N N 51 
N1C "C5'" "H5'1" SING N N 52 
N1C "C5'" "H5'2" SING N N 53 
N1C "O5'" PA     SING N N 54 
N1C PA    O1A    DOUB N N 55 
N1C PA    O2A    SING N N 56 
N1C O2A   HO2A   SING N N 57 
# 
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 
N1C SMILES           ACDLabs              10.04 O=P3(O)OP(=O)(O)OCC=5OC(n4cnc1c4N=CN(C1=O)C2OC(C(O)C2O)CO3)C(O)C=5O 
N1C InChI            InChI                1.02b 
InChI=1/C15H18N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-4,6,9-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t6-,9-,10-,11-,14-,15-/m1/s1/f/h25,27H 
N1C InChIKey         InChI                1.02b MBZQTXOMJCOSPP-JCVAZGRFDQ 
N1C SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P@@](O)(=O)O[P@](O)(=O)OCC3=C(O)[C@@H](O)[C@@H](O3)n4cnc5C(=O)N2C=Nc45 
N1C SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OCC3=C(O)[CH](O)[CH](O3)n4cnc5C(=O)N2C=Nc45 
N1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c3n1[C@H]4[C@@H](C(=C(O4)CO[P@@](=O)(O[P@](=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N(C2=O)C=N3)O)O)O)O)O)O 
N1C SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c3n1C4C(C(=C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=O)C=N3)O)O)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           N1C 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
"(2R,3R,4S,5R,8S,10S,15R,16R)-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-13,18,20,22-tetraen-24-one 8,10-dioxide (non-preferred name)" 
# 
