data_537 # _chem_comp.id 537 _chem_comp.name 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 220.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 537 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PMV _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 537 C1 C1 C 0 1 Y N N 22.016 31.290 21.128 1.104 -0.005 3.662 C1 537 1 537 C2 C2 C 0 1 Y N N 20.912 31.009 20.271 1.607 -0.004 2.378 C2 537 2 537 C3 C3 C 0 1 Y N N 20.529 29.681 20.012 0.739 -0.001 1.289 C3 537 3 537 C4 C4 C 0 1 Y N N 21.262 28.580 20.629 -0.656 0.001 1.505 C4 537 4 537 C5 C5 C 0 1 Y N N 22.366 28.883 21.485 -1.141 0.003 2.817 C5 537 5 537 C6 C6 C 0 1 Y N N 22.746 30.233 21.735 -0.265 0.000 3.878 C6 537 6 537 C11 C11 C 0 1 Y N N 19.057 28.006 18.917 0.279 0.000 -1.153 C11 537 7 537 C12 C12 C 0 1 Y N N 17.980 27.811 18.086 0.958 0.001 -2.365 C12 537 8 537 C13 C13 C 0 1 Y N N 17.497 26.544 17.753 0.161 -0.002 -3.506 C13 537 9 537 C14 C14 C 0 1 Y N N 18.149 25.389 18.305 -1.217 -0.004 -3.379 C14 537 10 537 C15 C15 C 0 1 Y N N 19.270 25.531 19.179 -1.869 -0.002 -2.151 C15 537 11 537 C16 C16 C 0 1 Y N N 19.741 26.848 19.498 -1.099 -0.005 -0.990 C16 537 12 537 C20 C20 C 0 1 N N N 20.891 27.138 20.399 -1.620 0.002 0.382 C20 537 13 537 C21 C21 C 0 1 Y N N 19.357 29.372 19.111 1.263 0.001 -0.088 C21 537 14 537 O22 O22 O 0 1 N N N 21.522 26.216 20.930 -2.820 0.004 0.592 O22 537 15 537 N23 N23 N 0 1 Y N N 18.449 30.098 18.371 2.416 0.003 -0.710 N23 537 16 537 N24 N24 N 0 1 Y N N 17.637 29.107 17.770 2.276 0.004 -2.001 N24 537 17 537 HC1 HC1 H 0 1 N N N 22.308 32.336 21.323 1.781 -0.009 4.504 HC1 537 18 537 HC2 HC2 H 0 1 N N N 20.346 31.831 19.802 2.675 -0.007 2.217 HC2 537 19 537 HC5 HC5 H 0 1 N N N 22.932 28.064 21.959 -2.206 0.008 2.998 HC5 537 20 537 HC6 HC6 H 0 1 N N N 23.601 30.459 22.395 -0.647 0.002 4.889 HC6 537 21 537 H13 H13 H 0 1 N N N 16.630 26.458 17.077 0.616 -0.002 -4.486 H13 537 22 537 H14 H14 H 0 1 N N N 17.784 24.379 18.054 -1.816 -0.006 -4.277 H14 537 23 537 H15 H15 H 0 1 N N N 19.763 24.639 19.600 -2.947 -0.003 -2.098 H15 537 24 537 H24 H24 H 0 1 N N N 16.855 29.314 17.149 3.015 0.006 -2.630 H24 537 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 537 C1 C2 DOUB Y N 1 537 C1 C6 SING Y N 2 537 C1 HC1 SING N N 3 537 C2 C3 SING Y N 4 537 C2 HC2 SING N N 5 537 C3 C4 DOUB Y N 6 537 C3 C21 SING Y N 7 537 C4 C5 SING Y N 8 537 C4 C20 SING N N 9 537 C5 C6 DOUB Y N 10 537 C5 HC5 SING N N 11 537 C6 HC6 SING N N 12 537 C11 C12 DOUB Y N 13 537 C11 C16 SING Y N 14 537 C11 C21 SING Y N 15 537 C12 C13 SING Y N 16 537 C12 N24 SING Y N 17 537 C13 C14 DOUB Y N 18 537 C13 H13 SING N N 19 537 C14 C15 SING Y N 20 537 C14 H14 SING N N 21 537 C15 C16 DOUB Y N 22 537 C15 H15 SING N N 23 537 C16 C20 SING N N 24 537 C20 O22 DOUB N N 25 537 C21 N23 DOUB Y N 26 537 N23 N24 SING Y N 27 537 N24 H24 SING N N 28 # 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 537 SMILES ACDLabs 10.04 "O=C4c1cccc2c1c(nn2)c3ccccc34" 537 SMILES_CANONICAL CACTVS 3.341 "O=C1c2ccccc2c3n[nH]c4cccc1c34" 537 SMILES CACTVS 3.341 "O=C1c2ccccc2c3n[nH]c4cccc1c34" 537 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O" 537 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O" 537 InChI InChI 1.03 "InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)" 537 InChIKey InChI 1.03 ACPOUJIDANTYHO-UHFFFAOYSA-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 537 "SYSTEMATIC NAME" ACDLabs 10.04 "dibenzo[cd,g]indazol-6(2H)-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 537 "Create component" 2003-06-16 RCSB 537 "Modify aromatic_flag" 2011-06-04 RCSB 537 "Modify descriptor" 2011-06-04 RCSB #