data_6SW
#

_chem_comp.id                                   6SW
_chem_comp.name                                 "Inosine-3',5'-cyclic monophosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H11 N4 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        cIMP
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-16
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       330.191
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6SW
_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       5KHH
_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
6SW  P    P1   P  0  1  N  N  N  -26.108  4.788  -44.754  -4.276   0.123  -0.435  P    6SW   1  
6SW  C8   C1   C  0  1  N  N  N  -34.637  2.186  -43.015   4.492   1.833   0.393  C8   6SW   2  
6SW  C5   C2   C  0  1  Y  N  N  -31.756  4.751  -45.206   1.850  -1.698  -0.136  C5   6SW   3  
6SW  C6   C3   C  0  1  Y  N  N  -33.728  3.902  -44.972   3.759  -0.685  -0.284  C6   6SW   4  
6SW  O6   O1   O  0  1  N  N  N  -24.657  4.311  -44.707  -5.422   1.201  -0.094  O6   6SW   5  
6SW  N1   N1   N  0  1  Y  N  N  -33.001  4.726  -45.730   3.089  -1.840  -0.508  N1   6SW   6  
6SW  C2   C4   C  0  1  N  N  S  -28.529  3.986  -44.330  -1.669   0.064  -0.400  C2   6SW   7  
6SW  N3   N2   N  0  1  N  N  N  -35.491  2.583  -43.989   5.425   1.002  -0.137  N3   6SW   8  
6SW  C4   C5   C  0  1  N  N  R  -30.565  3.750  -43.244   0.395   0.107   0.859  C4   6SW   9  
6SW  O4   O2   O  0  1  N  N  N  -26.395  5.630  -45.945  -4.614  -0.594  -1.685  O4   6SW  10  
6SW  O5   O3   O  0  1  N  N  N  -26.411  5.700  -43.431  -4.126  -0.934   0.789  O5   6SW  11  
6SW  C    C6   C  0  1  N  N  N  -27.751  6.069  -43.216  -2.866  -1.609   1.018  C    6SW  12  
6SW  O3   O4   O  0  1  N  N  N  -27.182  3.615  -44.587  -2.835   0.871  -0.593  O3   6SW  13  
6SW  C3   C7   C  0  1  N  N  R  -29.545  2.934  -44.021  -0.360   0.854  -0.269  C3   6SW  14  
6SW  O2   O5   O  0  1  N  N  N  -29.106  1.899  -43.154  -0.623   2.207   0.111  O2   6SW  15  
6SW  O    O6   O  0  1  N  N  N  -29.941  4.970  -42.928  -0.463  -0.971   1.306  O    6SW  16  
6SW  C1   C8   C  0  1  N  N  R  -28.564  4.816  -43.062  -1.792  -0.539   1.026  C1   6SW  17  
6SW  N    N3   N  0  1  Y  N  N  -31.717  3.979  -44.108   1.654  -0.438   0.345  N    6SW  18  
6SW  C7   C9   C  0  1  Y  N  N  -32.875  3.415  -43.898   2.848   0.225   0.261  C7   6SW  19  
6SW  N2   N4   N  0  1  N  N  N  -33.359  2.599  -42.973   3.259   1.459   0.586  N2   6SW  20  
6SW  C9   C10  C  0  1  N  N  N  -35.115  3.425  -44.966   5.096  -0.262  -0.487  C9   6SW  21  
6SW  O1   O7   O  0  1  N  N  N  -35.894  3.784  -45.868   5.927  -1.017  -0.960  O1   6SW  22  
6SW  H1   H1   H  0  1  N  N  N  -34.995  1.516  -42.247   4.783   2.836   0.668  H1   6SW  23  
6SW  H2   H2   H  0  1  N  N  N  -30.921  5.306  -45.608   1.091  -2.464  -0.199  H2   6SW  24  
6SW  H3   H3   H  0  1  N  N  N  -24.189  4.645  -45.463  -6.303   0.818   0.013  H3   6SW  25  
6SW  H4   H4   H  0  1  N  N  N  -28.906  4.604  -45.158  -1.586  -0.715  -1.157  H4   6SW  26  
6SW  H5   H5   H  0  1  N  N  N  -36.430  2.239  -43.980   6.334   1.317  -0.266  H5   6SW  27  
6SW  H6   H6   H  0  1  N  N  N  -30.864  3.205  -42.337   0.596   0.789   1.686  H6   6SW  28  
6SW  H7   H7   H  0  1  N  N  N  -27.828  6.677  -42.303  -2.888  -2.122   1.979  H7   6SW  29  
6SW  H8   H8   H  0  1  N  N  N  -28.120  6.649  -44.075  -2.675  -2.323   0.217  H8   6SW  30  
6SW  H9   H9   H  0  1  N  N  N  -29.992  2.537  -44.945   0.206   0.818  -1.200  H9   6SW  31  
6SW  H10  H10  H  0  1  N  N  N  -29.813  1.280  -43.015   0.171   2.750   0.207  H10  6SW  32  
6SW  H11  H11  H  0  1  N  N  N  -28.156  4.220  -42.233  -2.065   0.246   1.731  H11  6SW  33  
#   #
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
6SW  O4  P    DOUB  N  N   1  
6SW  O1  C9   DOUB  N  N   2  
6SW  N1  C5   DOUB  Y  N   3  
6SW  N1  C6   SING  Y  N   4  
6SW  C5  N    SING  Y  N   5  
6SW  C6  C9   SING  N  N   6  
6SW  C6  C7   DOUB  Y  N   7  
6SW  C9  N3   SING  N  N   8  
6SW  P   O6   SING  N  N   9  
6SW  P   O3   SING  N  N  10  
6SW  P   O5   SING  N  N  11  
6SW  O3  C2   SING  N  N  12  
6SW  C2  C3   SING  N  N  13  
6SW  C2  C1   SING  N  N  14  
6SW  N   C7   SING  Y  N  15  
6SW  N   C4   SING  N  N  16  
6SW  C3  C4   SING  N  N  17  
6SW  C3  O2   SING  N  N  18  
6SW  N3  C8   SING  N  N  19  
6SW  C7  N2   SING  N  N  20  
6SW  O5  C    SING  N  N  21  
6SW  C4  O    SING  N  N  22  
6SW  C   C1   SING  N  N  23  
6SW  C1  O    SING  N  N  24  
6SW  C8  N2   DOUB  N  N  25  
6SW  C8  H1   SING  N  N  26  
6SW  C5  H2   SING  N  N  27  
6SW  O6  H3   SING  N  N  28  
6SW  C2  H4   SING  N  N  29  
6SW  N3  H5   SING  N  N  30  
6SW  C4  H6   SING  N  N  31  
6SW  C   H7   SING  N  N  32  
6SW  C   H8   SING  N  N  33  
6SW  C3  H9   SING  N  N  34  
6SW  O2  H10  SING  N  N  35  
6SW  C1  H11  SING  N  N  36  
#   #
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
6SW  InChI             InChI                 1.03   "InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1"  
6SW  InChIKey          InChI                 1.03   DMJWGQPYNRPLGA-KQYNXXCUSA-N  
6SW  SMILES_CANONICAL  CACTVS                3.385  "O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)NC=Nc34"  
6SW  SMILES            CACTVS                3.385  "O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)NC=Nc34"  
6SW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N=CNC2=O"  
6SW  SMILES            "OpenEye OEToolkits"  2.0.5  "c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=CNC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          6SW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1~{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
6SW  "Create component"  2016-06-16  RCSB  
6SW  "Initial release"   2016-09-14  RCSB  
6SW  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6SW
_pdbx_chem_comp_synonyms.name        cIMP
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
