data_D82
#

_chem_comp.id                                   D82
_chem_comp.name                                 beta-Saxitoxinol
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H17 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-29
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       283.287
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D82
_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       7SZF
_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
D82  N    N1   N  0  1  N  N  N  -5.574  19.173  -1.463  -5.155   0.662  -0.200  N    D82   1  
D82  C    C1   C  0  1  N  N  N  -5.194  19.123  -2.742  -3.985   0.201   0.285  C    D82   2  
D82  O    O1   O  0  1  N  N  N  -5.919  19.266  -3.705  -3.957  -0.833   0.923  O    D82   3  
D82  C5   C2   C  0  1  N  N  N   0.504  20.335  -6.794   1.717  -2.779   0.046  C5   D82   4  
D82  N4   N2   N  0  1  N  N  N   0.739  17.446  -6.030   2.916   0.025   0.281  N4   D82   5  
D82  N3   N3   N  0  1  N  N  N  -0.126  19.355  -4.749   1.006  -0.721  -1.005  N3   D82   6  
D82  C2   C3   C  0  1  N  N  R  -2.213  17.625  -4.048  -0.446   1.239   0.262  C2   D82   7  
D82  O1   O2   O  0  1  N  N  N  -3.877  18.859  -2.851  -2.847   0.886   0.062  O1   D82   8  
D82  C6   C4   C  0  1  N  N  S  -0.598  19.313  -7.022   1.380  -1.710   1.116  C6   D82   9  
D82  C7   C5   C  0  1  N  N  S  -0.393  18.344  -5.786   1.508  -0.393   0.327  C7   D82  10  
D82  C8   C6   C  0  1  N  N  N   0.473  16.152  -5.745   2.946   1.385   0.479  C8   D82  11  
D82  C9   C7   C  0  1  N  N  S  -1.526  17.336  -5.390   0.784   0.756   1.007  C9   D82  12  
D82  C1   C8   C  0  1  N  N  N  -3.371  18.597  -4.182  -1.625   0.329   0.615  C1   D82  13  
D82  C3   C9   C  0  1  N  N  N  -0.290  19.093  -3.414   0.203   0.075  -1.786  C3   D82  14  
D82  C4   C10  C  0  1  N  N  N   0.567  20.539  -5.283   1.476  -2.080  -1.309  C4   D82  15  
D82  N1   N4   N  0  1  N  N  N  -1.244  18.195  -3.108  -0.262   1.232  -1.187  N1   D82  16  
D82  N2   N5   N  0  1  N  N  N   0.417  19.812  -2.549  -0.101  -0.239  -3.014  N2   D82  17  
D82  N5   N6   N  0  1  N  N  N   1.232  15.100  -5.779   3.954   2.148   0.163  N5   D82  18  
D82  N6   N7   N  0  1  N  N  N  -0.817  16.067  -5.356   1.784   1.840   1.050  N6   D82  19  
D82  O2   O3   O  0  1  N  N  N  -1.864  19.881  -6.833   0.047  -1.882   1.603  O2   D82  20  
D82  H1   H1   H  0  1  N  N  N  -6.532  19.341  -1.232  -5.975   0.169  -0.040  H1   D82  21  
D82  H2   H2   H  0  1  N  N  N  -4.900  19.042  -0.736  -5.178   1.490  -0.706  H2   D82  22  
D82  H3   H3   H  0  1  N  N  N   1.465  19.954  -7.171   2.759  -3.087   0.133  H3   D82  23  
D82  H4   H4   H  0  1  N  N  N   0.261  21.281  -7.300   1.059  -3.641   0.150  H4   D82  24  
D82  H5   H5   H  0  1  N  N  N   1.624  17.761  -6.374   3.682  -0.552   0.137  H5   D82  25  
D82  H6   H6   H  0  1  N  N  N  -2.596  16.677  -3.644  -0.677   2.254   0.583  H6   D82  26  
D82  H7   H7   H  0  1  N  N  N  -0.480  18.777  -7.975   2.097  -1.745   1.937  H7   D82  27  
D82  H8   H8   H  0  1  N  N  N  -2.284  17.327  -6.187   0.508   0.468   2.021  H8   D82  28  
D82  H9   H9   H  0  1  N  N  N  -3.024  19.534  -4.643  -1.456  -0.663   0.197  H9   D82  29  
D82  H10  H10  H  0  1  N  N  N  -4.163  18.154  -4.804  -1.716   0.257   1.698  H10  D82  30  
D82  H11  H11  H  0  1  N  N  N   1.610  20.575  -4.934   2.405  -2.036  -1.876  H11  D82  31  
D82  H12  H12  H  0  1  N  N  N   0.049  21.464  -4.989   0.717  -2.619  -1.876  H12  D82  32  
D82  H13  H13  H  0  1  N  N  N   0.163  19.615  -1.602  -0.670   0.346  -3.538  H13  D82  33  
D82  H15  H15  H  0  1  N  N  N   0.743  14.276  -5.492   3.910   3.103   0.330  H15  D82  34  
D82  H17  H17  H  0  1  N  N  N  -2.532  19.222  -6.981  -0.107  -2.733   2.035  H17  D82  35  
D82  H18  H18  H  0  1  N  N  N  -1.296  17.890  -2.157  -0.461   2.020  -1.716  H18  D82  36  
D82  H14  H14  H  0  1  N  N  N  -1.246  15.210  -5.071   1.644   2.725   1.420  H14  D82  37  
#   #
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
D82  C6  O2   SING  N  N   1  
D82  C6  C5   SING  N  N   2  
D82  C6  C7   SING  N  N   3  
D82  C5  C4   SING  N  N   4  
D82  N4  C7   SING  N  N   5  
D82  N4  C8   SING  N  N   6  
D82  C7  C9   SING  N  N   7  
D82  C7  N3   SING  N  N   8  
D82  N5  C8   DOUB  N  N   9  
D82  C8  N6   SING  N  N  10  
D82  C9  N6   SING  N  N  11  
D82  C9  C2   SING  N  N  12  
D82  C4  N3   SING  N  N  13  
D82  N3  C3   SING  N  N  14  
D82  C1  C2   SING  N  N  15  
D82  C1  O1   SING  N  N  16  
D82  C2  N1   SING  N  N  17  
D82  O   C    DOUB  N  N  18  
D82  C3  N1   SING  N  N  19  
D82  C3  N2   DOUB  N  N  20  
D82  O1  C    SING  N  N  21  
D82  C   N    SING  N  N  22  
D82  N   H1   SING  N  N  23  
D82  N   H2   SING  N  N  24  
D82  C5  H3   SING  N  N  25  
D82  C5  H4   SING  N  N  26  
D82  N4  H5   SING  N  N  27  
D82  C2  H6   SING  N  N  28  
D82  C6  H7   SING  N  N  29  
D82  C9  H8   SING  N  N  30  
D82  C1  H9   SING  N  N  31  
D82  C1  H10  SING  N  N  32  
D82  C4  H11  SING  N  N  33  
D82  C4  H12  SING  N  N  34  
D82  N2  H13  SING  N  N  35  
D82  N5  H15  SING  N  N  36  
D82  O2  H17  SING  N  N  37  
D82  N1  H18  SING  N  N  38  
D82  N6  H14  SING  N  N  39  
#   #
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
D82  SMILES            ACDLabs               12.01  "NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13"  
D82  InChI             InChI                 1.03   "InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1"  
D82  InChIKey          InChI                 1.03   NILHUXIFTLLDPJ-AVGUDYQDSA-N  
D82  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13"  
D82  SMILES            CACTVS                3.385  "NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13"  
D82  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N"  
D82  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=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
D82  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"  
D82  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-bis(azanylidene)-10-oxidanyl-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     D82
_pdbx_chem_comp_synonyms.name        "[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D82  "Create component"  2021-11-29  RCSB  
D82  "Initial release"   2022-01-19  RCSB  
##
