data_JYT
#

_chem_comp.id                                   JYT
_chem_comp.name                                 "3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 Br N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-11
_chem_comp.pdbx_modified_date                   2020-02-14
_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                       272.102
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JYT
_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       6RBX
_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
JYT  C2   C1   C   0  1  Y  N  N  22.249  11.733  12.634   3.046   2.202   0.348  C2   JYT   1  
JYT  C4   C2   C   0  1  Y  N  N  19.970  11.534  12.947   1.188   0.849   0.337  C4   JYT   2  
JYT  C5   C3   C   0  1  Y  N  N  19.771  12.731  12.275   1.982  -0.219  -0.113  C5   JYT   3  
JYT  C6   C4   C   0  1  Y  N  N  20.882  13.406  11.792   3.355   0.011  -0.307  C6   JYT   4  
JYT  C8   C5   C   0  1  Y  N  N  17.860  11.971  12.877  -0.048  -0.960   0.080  C8   JYT   5  
JYT  CAE  C6   C   0  1  N  N  N  18.016   7.396  13.770  -3.188   2.507   0.130  CAE  JYT   6  
JYT  CAF  C7   C   0  1  N  N  N  18.299   8.712  13.043  -1.951   1.731  -0.327  CAF  JYT   7  
JYT  CAG  C8   C   0  1  N  N  N  18.494   9.859  14.036  -1.271   1.095   0.887  CAG  JYT   8  
JYT  N1   N1   N   0  1  Y  N  N  22.099  12.880  11.989   3.833   1.228  -0.070  N1   JYT   9  
JYT  N3   N2   N   0  1  Y  N  N  21.213  11.062  13.111   1.757   2.031   0.553  N3   JYT  10  
JYT  N6   N3   N   0  1  N  N  N  20.744  14.557  11.141   4.188  -1.005  -0.745  N6   JYT  11  
JYT  N7   N4   N   0  1  Y  N  N  18.459  12.979  12.246   1.167  -1.293  -0.250  N7   JYT  12  
JYT  N9   N5   N   0  1  Y  N  N  18.768  11.101  13.299  -0.086   0.352   0.450  N9   JYT  13  
JYT  OAB  O1   O   0  1  N  N  N  19.118   7.077  14.624  -3.823   3.102  -1.004  OAB  JYT  14  
JYT  BR8  BR1  BR  0  0  N  N  N  15.990  11.808  13.133  -1.538  -2.123   0.050  BR8  JYT  15  
JYT  H1   H1   H   0  1  N  N  N  23.243  11.335  12.774   3.476   3.175   0.532  H1   JYT  16  
JYT  H2   H2   H   0  1  N  N  N  17.102   7.500  14.374  -3.883   1.826   0.620  H2   JYT  17  
JYT  H3   H3   H   0  1  N  N  N  17.879   6.592  13.032  -2.889   3.288   0.830  H3   JYT  18  
JYT  H4   H4   H   0  1  N  N  N  19.212   8.600  12.440  -2.250   0.951  -1.027  H4   JYT  19  
JYT  H5   H5   H   0  1  N  N  N  17.451   8.948  12.384  -1.255   2.412  -0.817  H5   JYT  20  
JYT  H6   H6   H   0  1  N  N  N  17.581   9.983  14.638  -0.972   1.876   1.587  H6   JYT  21  
JYT  H7   H7   H   0  1  N  N  N  19.342   9.631  14.699  -1.966   0.414   1.378  H7   JYT  22  
JYT  H8   H8   H   0  1  N  N  N  21.644  14.896  10.867   5.132  -0.832  -0.882  H8   JYT  23  
JYT  H9   H9   H   0  1  N  N  N  20.180  14.414  10.327   3.827  -1.889  -0.914  H9   JYT  24  
JYT  H10  H10  H   0  1  N  N  N  18.943   6.260  15.076  -4.616   3.611  -0.789  H10  JYT  25  
#   #
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
JYT  N6   C6   SING  N  N   1  
JYT  C6   N1   DOUB  Y  N   2  
JYT  C6   C5   SING  Y  N   3  
JYT  N1   C2   SING  Y  N   4  
JYT  N7   C5   SING  Y  N   5  
JYT  N7   C8   DOUB  Y  N   6  
JYT  C5   C4   DOUB  Y  N   7  
JYT  C2   N3   DOUB  Y  N   8  
JYT  C8   BR8  SING  N  N   9  
JYT  C8   N9   SING  Y  N  10  
JYT  C4   N3   SING  Y  N  11  
JYT  C4   N9   SING  Y  N  12  
JYT  CAF  CAE  SING  N  N  13  
JYT  CAF  CAG  SING  N  N  14  
JYT  N9   CAG  SING  N  N  15  
JYT  CAE  OAB  SING  N  N  16  
JYT  C2   H1   SING  N  N  17  
JYT  CAE  H2   SING  N  N  18  
JYT  CAE  H3   SING  N  N  19  
JYT  CAF  H4   SING  N  N  20  
JYT  CAF  H5   SING  N  N  21  
JYT  CAG  H6   SING  N  N  22  
JYT  CAG  H7   SING  N  N  23  
JYT  N6   H8   SING  N  N  24  
JYT  N6   H9   SING  N  N  25  
JYT  OAB  H10  SING  N  N  26  
#   #
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
JYT  InChI             InChI                 1.03   "InChI=1S/C8H10BrN5O/c9-8-13-5-6(10)11-4-12-7(5)14(8)2-1-3-15/h4,15H,1-3H2,(H2,10,11,12)"  
JYT  InChIKey          InChI                 1.03   MUZYIFHIQGFDMZ-UHFFFAOYSA-N  
JYT  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(CCCO)c(Br)nc12"  
JYT  SMILES            CACTVS                3.385  "Nc1ncnc2n(CCCO)c(Br)nc12"  
JYT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCO)N"  
JYT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(c(n2)Br)CCCO)N"  
#
_pdbx_chem_comp_identifier.comp_id          JYT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JYT  "Create component"  2019-04-11  RCSB  
JYT  "Initial release"   2020-02-19  RCSB  
##
