data_BDE # _chem_comp.id BDE _chem_comp.name "N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Br2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-10 _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 415.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDE _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 ? _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 BDE CAE CAE C 0 1 Y N N -92.774 66.171 104.882 -6.650 -0.815 0.006 CAE BDE 1 BDE CAF CAF C 0 1 Y N N -93.930 65.431 105.109 -7.957 -0.361 0.005 CAF BDE 2 BDE CAA CAA C 0 1 Y N N -93.799 64.117 105.550 -8.201 1.001 0.002 CAA BDE 3 BDE NAB NAB N 0 1 Y N N -92.599 63.594 105.738 -7.209 1.871 0.000 NAB BDE 4 BDE CAC CAC C 0 1 Y N N -91.479 64.269 105.530 -5.949 1.489 0.006 CAC BDE 5 BDE CAD CAD C 0 1 Y N N -91.527 65.592 105.099 -5.619 0.133 0.003 CAD BDE 6 BDE CAG CAG C 0 1 N N N -90.271 66.468 105.048 -4.204 -0.296 0.004 CAG BDE 7 BDE OAU OAU O 0 1 N N N -90.346 67.621 105.472 -3.928 -1.480 0.006 OAU BDE 8 BDE NAH NAH N 0 1 N N N -89.143 65.926 104.582 -3.221 0.625 0.002 NAH BDE 9 BDE NAI NAI N 0 1 N N N -88.026 66.406 104.799 -1.880 0.219 0.002 NAI BDE 10 BDE CAJ CAJ C 0 1 N N N -87.904 67.585 105.387 -0.932 1.107 0.000 CAJ BDE 11 BDE CAK CAK C 0 1 Y N N -86.763 68.356 105.595 0.477 0.679 0.000 CAK BDE 12 BDE CAL CAL C 0 1 Y N N -85.463 67.946 105.296 1.499 1.633 -0.002 CAL BDE 13 BDE CAM CAM C 0 1 Y N N -84.386 68.750 105.670 2.817 1.229 -0.002 CAM BDE 14 BDE BRAT BRAT BR 0 0 N N N -82.578 68.273 105.359 4.199 2.520 -0.005 BRAT BDE 15 BDE CAN CAN C 0 1 Y N N -84.600 69.954 106.334 3.134 -0.125 0.000 CAN BDE 16 BDE OAS OAS O 0 1 N N N -83.542 70.716 106.723 4.435 -0.516 -0.001 OAS BDE 17 BDE CAO CAO C 0 1 Y N N -85.896 70.364 106.624 2.126 -1.079 -0.003 CAO BDE 18 BDE BRAR BRAR BR 0 0 N N N -86.177 71.989 107.556 2.566 -2.918 -0.001 BRAR BDE 19 BDE CAP CAP C 0 1 Y N N -86.973 69.566 106.252 0.799 -0.685 0.002 CAP BDE 20 BDE OAQ OAQ O 0 1 N N N -88.239 69.983 106.529 -0.189 -1.618 0.004 OAQ BDE 21 BDE HAE HAE H 0 1 N N N -92.844 67.192 104.538 -6.431 -1.872 0.007 HAE BDE 22 BDE HAF HAF H 0 1 N N N -94.905 65.865 104.947 -8.778 -1.063 0.006 HAF BDE 23 BDE HAA HAA H 0 1 N N N -94.681 63.523 105.739 -9.221 1.358 0.002 HAA BDE 24 BDE HAC HAC H 0 1 N N N -90.525 63.791 105.695 -5.165 2.231 0.004 HAC BDE 25 BDE HAH HAH H 0 1 N N N -89.206 65.093 104.032 -3.441 1.570 0.000 HAH BDE 26 BDE HAJ HAJ H 0 1 N N N -88.823 68.012 105.760 -1.178 2.158 -0.002 HAJ BDE 27 BDE HAL HAL H 0 1 N N N -85.292 67.013 104.779 1.257 2.685 -0.003 HAL BDE 28 BDE HAS HAS H 0 1 N N N -82.986 70.894 105.973 4.704 -0.595 0.924 HAS BDE 29 BDE HAQ HAQ H 0 1 N N N -88.342 70.080 107.468 -0.392 -1.811 -0.921 HAQ BDE 30 # 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 BDE CAE CAF DOUB Y N 1 BDE CAE CAD SING Y N 2 BDE CAE HAE SING N N 3 BDE CAF CAA SING Y N 4 BDE CAF HAF SING N N 5 BDE CAA NAB DOUB Y N 6 BDE CAA HAA SING N N 7 BDE NAB CAC SING Y N 8 BDE CAC CAD DOUB Y N 9 BDE CAC HAC SING N N 10 BDE CAD CAG SING N N 11 BDE CAG OAU DOUB N N 12 BDE CAG NAH SING N N 13 BDE NAH NAI SING N N 14 BDE NAH HAH SING N N 15 BDE NAI CAJ DOUB N E 16 BDE CAJ CAK SING N N 17 BDE CAJ HAJ SING N N 18 BDE CAK CAL DOUB Y N 19 BDE CAK CAP SING Y N 20 BDE CAL CAM SING Y N 21 BDE CAL HAL SING N N 22 BDE CAM BRAT SING N N 23 BDE CAM CAN DOUB Y N 24 BDE CAN OAS SING N N 25 BDE CAN CAO SING Y N 26 BDE OAS HAS SING N N 27 BDE CAO BRAR SING N N 28 BDE CAO CAP DOUB Y N 29 BDE CAP OAQ SING N N 30 BDE OAQ HAQ SING N N 31 # 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 BDE SMILES ACDLabs 10.04 "O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2" BDE SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br" BDE SMILES CACTVS 3.341 "Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br" BDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br" BDE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br" BDE InChI InChI 1.03 "InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+" BDE InChIKey InChI 1.03 PYVJEAZDEZTGIS-UBKPWBPPSA-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 BDE "SYSTEMATIC NAME" ACDLabs 10.04 "N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide" BDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BDE "Create component" 2006-04-10 RCSB BDE "Modify descriptor" 2011-06-04 RCSB #