data_9B7
#

_chem_comp.id                                   9B7
_chem_comp.name                                 "3',3'-cdIMP"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H22 N8 O14 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,
7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-04-17
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       660.381
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9B7
_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       5VDR
_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
9B7  C11  C1   C  0  1  N  N  R  -29.423  -1.227  25.311   -4.991   0.117   0.761  C11  9B7   1  
9B7  C13  C2   C  0  1  N  N  R  -29.238  -0.266  27.348   -2.704   0.586   0.856  C13  9B7   2  
9B7  C14  C3   C  0  1  N  N  N  -28.928   1.040  28.030   -1.760   1.535   0.116  C14  9B7   3  
9B7  O17  O1   O  0  1  N  N  N  -28.545   4.276  25.941    0.849   2.030  -1.044  O17  9B7   4  
9B7  C19  C4   C  0  1  N  N  S  -27.832  -1.029  26.878   -2.807  -0.747   0.098  C19  9B7   5  
9B7  O22  O2   O  0  1  N  N  N  -25.056   0.179  27.728    0.557  -1.506   0.752  O22  9B7   6  
9B7  C23  C5   C  0  1  N  N  N  -25.235   1.228  28.675    1.921  -1.904   0.601  C23  9B7   7  
9B7  C24  C6   C  0  1  N  N  R  -24.959   2.555  27.997    2.827  -0.858   1.255  C24  9B7   8  
9B7  C25  C7   C  0  1  N  N  S  -25.945   2.898  27.235    2.750   0.463   0.473  C25  9B7   9  
9B7  C27  C8   C  0  1  N  N  R  -25.285   3.947  26.356    4.206   0.969   0.410  C27  9B7  10  
9B7  C29  C9   C  0  1  N  N  R  -23.959   3.234  25.983    5.049  -0.187   0.973  C29  9B7  11  
9B7  C31  C10  C  0  1  Y  N  N  -24.463   2.961  23.521    7.303   0.022  -0.136  C31  9B7  12  
9B7  C35  C11  C  0  1  N  N  N  -24.934   2.140  21.177    9.295  -0.224  -1.537  C35  9B7  13  
9B7  C37  C12  C  0  1  Y  N  N  -24.620   1.889  22.656    7.944  -0.654  -1.171  C37  9B7  14  
9B7  C39  C13  C  0  1  Y  N  N  -24.191   1.124  24.631    5.994  -1.558  -0.923  C39  9B7  15  
9B7  O01  O3   O  0  1  N  N  N  -27.688  -0.361  19.822  -10.111   1.161  -2.114  O01  9B7  16  
9B7  C02  C14  C  0  1  N  N  N  -28.064  -1.112  20.655   -9.458   0.543  -1.289  C02  9B7  17  
9B7  N03  N1   N  0  1  N  N  N  -28.228  -2.506  20.346  -10.017  -0.444  -0.563  N03  9B7  18  
9B7  C04  C15  C  0  1  N  N  N  -28.691  -3.422  21.375   -9.328  -1.111   0.322  C04  9B7  19  
9B7  N05  N2   N  0  1  N  N  N  -28.988  -2.921  22.723   -8.029  -0.869   0.571  N05  9B7  20  
9B7  C06  C16  C  0  1  Y  N  N  -28.815  -1.475  23.040   -7.358   0.111  -0.107  C06  9B7  21  
9B7  C07  C17  C  0  1  Y  N  N  -28.375  -0.599  22.064   -8.043   0.851  -1.067  C07  9B7  22  
9B7  N08  N3   N  0  1  Y  N  N  -28.319   0.613  22.632   -7.169   1.739  -1.592  N08  9B7  23  
9B7  C09  C18  C  0  1  Y  N  N  -28.702   0.506  23.895   -6.008   1.584  -1.023  C09  9B7  24  
9B7  N10  N4   N  0  1  Y  N  N  -29.006  -0.756  24.155   -6.085   0.591  -0.091  N10  9B7  25  
9B7  O12  O4   O  0  1  N  N  N  -29.872  -0.066  26.249   -4.016   1.151   0.915  O12  9B7  26  
9B7  O15  O5   O  0  1  N  N  N  -29.356   2.082  27.192   -0.665   1.878   0.969  O15  9B7  27  
9B7  P16  P1   P  0  1  N  N  N  -28.572   3.545  27.262    0.791   2.281   0.414  P16  9B7  28  
9B7  O18  O6   O  0  1  N  N  N  -29.431   4.401  28.159    1.058   3.843   0.699  O18  9B7  29  
9B7  O20  O7   O  0  1  N  N  N  -27.156  -1.628  28.018   -2.059  -1.762   0.771  O20  9B7  30  
9B7  P21  P2   P  0  1  N  N  N  -25.522  -1.359  28.173   -0.683  -2.366   0.192  P21  9B7  31  
9B7  O26  O8   O  0  1  N  N  N  -27.093   3.486  28.017    1.919   1.403   1.153  O26  9B7  32  
9B7  O28  O9   O  0  1  N  N  N  -25.033   5.074  27.071    4.361   2.137   1.218  O28  9B7  33  
9B7  N30  N5   N  0  1  Y  N  N  -24.195   2.445  24.733    6.082  -0.561   0.004  N30  9B7  34  
9B7  N32  N6   N  0  1  N  N  N  -24.600   4.358  23.017    7.962   1.044   0.490  N32  9B7  35  
9B7  C33  C19  C  0  1  N  N  N  -24.902   4.602  21.599    9.203   1.396   0.110  C33  9B7  36  
9B7  N34  N7   N  0  1  N  N  N  -25.067   3.485  20.688    9.845   0.801  -0.857  N34  9B7  37  
9B7  O36  O10  O  0  1  N  N  N  -25.068   1.226  20.438    9.906  -0.779  -2.436  O36  9B7  38  
9B7  N38  N8   N  0  1  Y  N  N  -24.445   0.772  23.375    7.096  -1.610  -1.615  N38  9B7  39  
9B7  O40  O11  O  0  1  N  N  N  -23.700   2.451  26.969    4.188  -1.301   1.214  O40  9B7  40  
9B7  O41  O12  O  0  1  N  N  N  -24.952  -1.813  29.495   -0.530  -3.898   0.663  O41  9B7  41  
9B7  O42  O13  O  0  1  N  N  N  -24.885  -2.264  27.149   -0.700  -2.303  -1.286  O42  9B7  42  
9B7  C43  C20  C  0  1  N  N  R  -28.237  -1.922  26.074   -4.309  -1.092   0.105  C43  9B7  43  
9B7  O44  O14  O  0  1  N  N  N  -28.739  -3.111  26.836   -4.544  -2.273   0.873  O44  9B7  44  
9B7  H1   H1   H  0  1  N  N  N  -30.250  -1.945  25.206   -5.384  -0.167   1.737  H1   9B7  45  
9B7  H2   H2   H  0  1  N  N  N  -29.768  -0.934  28.043   -2.333   0.404   1.865  H2   9B7  46  
9B7  H3   H3   H  0  1  N  N  N  -27.845   1.122  28.204   -1.383   1.044  -0.781  H3   9B7  47  
9B7  H4   H4   H  0  1  N  N  N  -29.459   1.093  28.992   -2.300   2.439  -0.164  H4   9B7  48  
9B7  H5   H5   H  0  1  N  N  N  -27.186  -0.275  26.405   -2.451  -0.631  -0.924  H5   9B7  49  
9B7  H6   H6   H  0  1  N  N  N  -26.269   1.214  29.051    2.074  -2.870   1.083  H6   9B7  50  
9B7  H7   H7   H  0  1  N  N  N  -24.538   1.090  29.514    2.163  -1.984  -0.458  H7   9B7  51  
9B7  H8   H8   H  0  1  N  N  N  -24.718   3.313  28.757    2.522  -0.693   2.288  H8   9B7  52  
9B7  H9   H9   H  0  1  N  N  N  -26.311   2.072  26.607    2.374   0.283  -0.534  H9   9B7  53  
9B7  H10  H10  H  0  1  N  N  N  -25.885   4.131  25.453    4.490   1.180  -0.621  H10  9B7  54  
9B7  H11  H11  H  0  1  N  N  N  -23.179   3.989  25.808    5.519   0.123   1.906  H11  9B7  55  
9B7  H12  H12  H  0  1  N  N  N  -24.009   0.438  25.445    5.141  -2.207  -1.061  H12  9B7  56  
9B7  H13  H13  H  0  1  N  N  N  -28.817  -4.470  21.148   -9.823  -1.893   0.878  H13  9B7  57  
9B7  H14  H14  H  0  1  N  N  N  -29.307  -3.552  23.430   -7.563  -1.394   1.240  H14  9B7  58  
9B7  H15  H15  H  0  1  N  N  N  -28.758   1.320  24.602   -5.122   2.160  -1.247  H15  9B7  59  
9B7  H16  H16  H  0  1  N  N  N  -29.730   5.164  27.678    0.417   4.434   0.281  H16  9B7  60  
9B7  H17  H17  H  0  1  N  N  N  -25.853   5.499  27.292    5.258   2.500   1.216  H17  9B7  61  
9B7  H18  H18  H  0  1  N  N  N  -24.486   5.129  23.644    7.530   1.520   1.216  H18  9B7  62  
9B7  H19  H19  H  0  1  N  N  N  -25.001   5.614  21.235    9.691   2.209   0.628  H19  9B7  63  
9B7  H20  H20  H  0  1  N  N  N  -24.352  -2.535  29.350    0.279  -4.326   0.350  H20  9B7  64  
9B7  H21  H21  H  0  1  N  N  N  -27.478  -2.238  25.343   -4.672  -1.224  -0.914  H21  9B7  65  
9B7  H22  H22  H  0  1  N  N  N  -28.015  -3.523  27.293   -5.477  -2.513   0.950  H22  9B7  66  
#   #
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
9B7  O01  C02  DOUB  N  N   1  
9B7  N03  C02  SING  N  N   2  
9B7  N03  C04  DOUB  N  N   3  
9B7  O36  C35  DOUB  N  N   4  
9B7  C02  C07  SING  N  N   5  
9B7  N34  C35  SING  N  N   6  
9B7  N34  C33  DOUB  N  N   7  
9B7  C35  C37  SING  N  N   8  
9B7  C04  N05  SING  N  N   9  
9B7  C33  N32  SING  N  N  10  
9B7  C07  N08  SING  Y  N  11  
9B7  C07  C06  DOUB  Y  N  12  
9B7  N08  C09  DOUB  Y  N  13  
9B7  C37  N38  SING  Y  N  14  
9B7  C37  C31  DOUB  Y  N  15  
9B7  N05  C06  SING  N  N  16  
9B7  N32  C31  SING  N  N  17  
9B7  C06  N10  SING  Y  N  18  
9B7  N38  C39  DOUB  Y  N  19  
9B7  C31  N30  SING  Y  N  20  
9B7  C09  N10  SING  Y  N  21  
9B7  N10  C11  SING  N  N  22  
9B7  C39  N30  SING  Y  N  23  
9B7  N30  C29  SING  N  N  24  
9B7  C11  C43  SING  N  N  25  
9B7  C11  O12  SING  N  N  26  
9B7  O17  P16  DOUB  N  N  27  
9B7  C29  C27  SING  N  N  28  
9B7  C29  O40  SING  N  N  29  
9B7  C43  O44  SING  N  N  30  
9B7  C43  C19  SING  N  N  31  
9B7  O12  C13  SING  N  N  32  
9B7  C27  O28  SING  N  N  33  
9B7  C27  C25  SING  N  N  34  
9B7  C19  C13  SING  N  N  35  
9B7  C19  O20  SING  N  N  36  
9B7  O40  C24  SING  N  N  37  
9B7  O42  P21  DOUB  N  N  38  
9B7  O15  P16  SING  N  N  39  
9B7  O15  C14  SING  N  N  40  
9B7  C25  C24  SING  N  N  41  
9B7  C25  O26  SING  N  N  42  
9B7  P16  O26  SING  N  N  43  
9B7  P16  O18  SING  N  N  44  
9B7  C13  C14  SING  N  N  45  
9B7  O22  P21  SING  N  N  46  
9B7  O22  C23  SING  N  N  47  
9B7  C24  C23  SING  N  N  48  
9B7  O20  P21  SING  N  N  49  
9B7  P21  O41  SING  N  N  50  
9B7  C11  H1   SING  N  N  51  
9B7  C13  H2   SING  N  N  52  
9B7  C14  H3   SING  N  N  53  
9B7  C14  H4   SING  N  N  54  
9B7  C19  H5   SING  N  N  55  
9B7  C23  H6   SING  N  N  56  
9B7  C23  H7   SING  N  N  57  
9B7  C24  H8   SING  N  N  58  
9B7  C25  H9   SING  N  N  59  
9B7  C27  H10  SING  N  N  60  
9B7  C29  H11  SING  N  N  61  
9B7  C39  H12  SING  N  N  62  
9B7  C04  H13  SING  N  N  63  
9B7  N05  H14  SING  N  N  64  
9B7  C09  H15  SING  N  N  65  
9B7  O18  H16  SING  N  N  66  
9B7  O28  H17  SING  N  N  67  
9B7  N32  H18  SING  N  N  68  
9B7  C33  H19  SING  N  N  69  
9B7  O41  H20  SING  N  N  70  
9B7  C43  H21  SING  N  N  71  
9B7  O44  H22  SING  N  N  72  
#   #
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
9B7  SMILES            ACDLabs               12.01  "C5(C(C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6nc7"  
9B7  InChI             InChI                 1.03   "InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"  
9B7  InChIKey          InChI                 1.03   VFTRASQVWRBMKD-XPWFQUROSA-N  
9B7  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67"  
9B7  SMILES            CACTVS                3.385  "O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67"  
9B7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O"  
9B7  SMILES            "OpenEye OEToolkits"  2.0.6  "c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O"  
#   #
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
9B7  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione"  
9B7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "9-[(1~{S},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9B7  "Create component"  2017-04-17  RCSB  
9B7  "Initial release"   2017-09-27  RCSB  
9B7  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9B7
_pdbx_chem_comp_synonyms.name        "(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
