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 ? ##