data_AV6
#

_chem_comp.id                                   AV6
_chem_comp.name                                 "4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-05-03
_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                       278.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AV6
_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       2YHD
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
AV6  C1    C1    C  0  1  Y  N  N  36.218   7.879  18.374  -1.911  -0.064  -0.151  C1    AV6   1  
AV6  C2    C2    C  0  1  Y  N  N  36.799   9.090  18.948  -1.354  -1.164  -0.837  C2    AV6   2  
AV6  C3    C3    C  0  1  Y  N  N  37.827   9.742  18.318  -1.633  -2.440  -0.407  C3    AV6   3  
AV6  C4    C4    C  0  1  Y  N  N  38.309   9.237  17.126  -2.461  -2.647   0.695  C4    AV6   4  
AV6  C5    C5    C  0  1  Y  N  N  37.802   8.089  16.536  -3.012  -1.602   1.373  C5    AV6   5  
AV6  C6    C6    C  0  1  Y  N  N  36.757   7.382  17.095  -2.746  -0.282   0.968  C6    AV6   6  
AV6  C7    C7    C  0  1  Y  N  N  36.216   6.253  16.513  -3.291   0.826   1.639  C7    AV6   7  
AV6  C8    C8    C  0  1  Y  N  N  35.181   5.634  17.194  -3.003   2.088   1.213  C8    AV6   8  
AV6  C9    C9    C  0  1  Y  N  N  34.639   6.066  18.407  -2.174   2.312   0.115  C9    AV6   9  
AV6  C10   C10   C  0  1  Y  N  N  35.124   7.175  19.049  -1.632   1.253  -0.574  C10   AV6  10  
AV6  N11   N11   N  0  1  N  N  N  34.658   7.640  20.206  -0.804   1.439  -1.682  N11   AV6  11  
AV6  C12   C12   C  0  1  N  N  N  35.229   8.868  20.760   0.163   0.377  -2.010  C12   AV6  12  
AV6  N13   N13   N  0  1  N  N  N  36.321   9.546  20.080  -0.533  -0.920  -1.939  N13   AV6  13  
AV6  C15   C15   C  0  1  Y  N  N  35.125   9.272  22.157   1.298   0.400  -1.019  C15   AV6  14  
AV6  C16   C16   C  0  1  Y  N  N  36.087  10.151  22.686   1.962  -0.771  -0.703  C16   AV6  15  
AV6  C17   C17   C  0  1  Y  N  N  36.015  10.561  24.011   3.006  -0.752   0.208  C17   AV6  16  
AV6  C18   C18   C  0  1  Y  N  N  34.895  10.045  24.804   3.383   0.448   0.804  C18   AV6  17  
AV6  C19   C19   C  0  1  Y  N  N  33.974   9.200  24.224   2.714   1.618   0.483  C19   AV6  18  
AV6  C20   C20   C  0  1  Y  N  N  34.080   8.834  22.906   1.677   1.593  -0.431  C20   AV6  19  
AV6  O21   O21   O  0  1  N  N  N  34.729  10.393  26.094   4.407   0.472   1.699  O21   AV6  20  
AV6  O22   O22   O  0  1  N  N  N  36.939  11.391  24.556   3.659  -1.903   0.520  O22   AV6  21  
AV6  H3    H3    H  0  1  N  N  N  38.254  10.637  18.747  -1.209  -3.286  -0.927  H3    AV6  22  
AV6  H4    H4    H  0  1  N  N  N  39.115   9.759  16.632  -2.670  -3.656   1.018  H4    AV6  23  
AV6  H5    H5    H  0  1  N  N  N  38.238   7.738  15.612  -3.651  -1.787   2.224  H5    AV6  24  
AV6  H7    H7    H  0  1  N  N  N  36.582   5.871  15.572  -3.938   0.678   2.491  H7    AV6  25  
AV6  H8    H8    H  0  1  N  N  N  34.758   4.744  16.751  -3.427   2.932   1.737  H8    AV6  26  
AV6  H9    H9    H  0  1  N  N  N  33.821   5.515  18.847  -1.962   3.323  -0.200  H9    AV6  27  
AV6  H16   H16   H  0  1  N  N  N  36.888  10.510  22.057   1.666  -1.701  -1.166  H16   AV6  28  
AV6  H19   H19   H  0  1  N  N  N  33.155   8.820  24.817   3.006   2.550   0.943  H19   AV6  29  
AV6  H20   H20   H  0  1  N  N  N  33.330   8.196  22.463   1.159   2.506  -0.684  H20   AV6  30  
AV6  HO21  HO21  H  0  0  N  N  N  34.690   9.610  26.631   5.275   0.625   1.300  HO21  AV6  31  
AV6  HO22  HO22  H  0  0  N  N  N  37.610  11.585  23.912   4.419  -2.090  -0.047  HO22  AV6  32  
AV6  HN11  HN11  H  0  0  N  N  N  33.684   7.819  20.066  -0.863   2.244  -2.220  HN11  AV6  33  
AV6  HN13  HN13  H  0  0  N  N  N  37.088   9.538  20.722  -0.423  -1.585  -2.637  HN13  AV6  34  
AV6  H12   H12   H  0  1  N  N  N  34.249   9.193  20.381   0.552   0.532  -3.016  H12   AV6  35  
#   #
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
AV6  C6   C1    DOUB  Y  N   1  
AV6  C1   C2    SING  Y  N   2  
AV6  C1   C10   SING  Y  N   3  
AV6  C3   C2    DOUB  Y  N   4  
AV6  C2   N13   SING  N  N   5  
AV6  C4   C3    SING  Y  N   6  
AV6  C3   H3    SING  N  N   7  
AV6  C5   C4    DOUB  Y  N   8  
AV6  C4   H4    SING  N  N   9  
AV6  C5   C6    SING  Y  N  10  
AV6  C5   H5    SING  N  N  11  
AV6  C7   C6    SING  Y  N  12  
AV6  C7   C8    DOUB  Y  N  13  
AV6  C7   H7    SING  N  N  14  
AV6  C8   C9    SING  Y  N  15  
AV6  C8   H8    SING  N  N  16  
AV6  C9   C10   DOUB  Y  N  17  
AV6  C9   H9    SING  N  N  18  
AV6  C10  N11   SING  N  N  19  
AV6  N11  C12   SING  N  N  20  
AV6  N13  C12   SING  N  N  21  
AV6  C12  C15   SING  N  N  22  
AV6  C15  C16   DOUB  Y  N  23  
AV6  C15  C20   SING  Y  N  24  
AV6  C16  C17   SING  Y  N  25  
AV6  C16  H16   SING  N  N  26  
AV6  C17  O22   SING  N  N  27  
AV6  C17  C18   DOUB  Y  N  28  
AV6  C19  C18   SING  Y  N  29  
AV6  C18  O21   SING  N  N  30  
AV6  C20  C19   DOUB  Y  N  31  
AV6  C19  H19   SING  N  N  32  
AV6  C20  H20   SING  N  N  33  
AV6  O21  HO21  SING  N  N  34  
AV6  O22  HO22  SING  N  N  35  
AV6  N11  HN11  SING  N  N  36  
AV6  N13  HN13  SING  N  N  37  
AV6  C12  H12   SING  N  N  38  
#   #
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
AV6  SMILES            ACDLabs               12.01  "N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4"  
AV6  SMILES_CANONICAL  CACTVS                3.352  "Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34"  
AV6  SMILES            CACTVS                3.352  "Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34"  
AV6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O"  
AV6  SMILES            "OpenEye OEToolkits"  1.6.1  "c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O"  
AV6  InChI             InChI                 1.03   "InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H"  
AV6  InChIKey          InChI                 1.03   RBGFUFBYYJRGBW-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          AV6
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AV6  "Create component"      2011-05-03  EBI   
AV6  "Modify aromatic_flag"  2011-06-04  RCSB  
AV6  "Modify descriptor"     2011-06-04  RCSB  
AV6  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AV6
_pdbx_chem_comp_synonyms.name        "4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
