data_JJZ # _chem_comp.id JJZ _chem_comp.name "4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-20 _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 429.898 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJZ _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 3MLA _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 JJZ CAA CAA C 0 1 Y N N 4.310 -33.392 -10.866 -8.734 1.110 -0.557 CAA JJZ 1 JJZ CAB CAB C 0 1 Y N N 4.244 -32.290 -11.696 -7.643 1.674 -1.191 CAB JJZ 2 JJZ CAC CAC C 0 1 Y N N 5.371 -31.502 -11.870 -6.392 1.107 -1.052 CAC JJZ 3 JJZ OAD OAD O 0 1 N N N 9.609 -32.539 -11.124 -3.977 1.380 -0.147 OAD JJZ 4 JJZ OAE OAE O 0 1 N N N 11.702 -28.614 -12.424 0.055 -1.191 -0.038 OAE JJZ 5 JJZ CLAF CLAF CL 0 0 N N N 5.553 -35.087 -9.199 -9.948 -0.731 1.015 CLAF JJZ 6 JJZ CAG CAG C 0 1 Y N N 5.498 -33.703 -10.231 -8.576 -0.025 0.220 CAG JJZ 7 JJZ CAH CAH C 0 1 Y N N 6.627 -32.918 -10.411 -7.326 -0.596 0.364 CAH JJZ 8 JJZ CAI CAI C 0 1 Y N N 6.564 -31.802 -11.232 -6.229 -0.031 -0.273 CAI JJZ 9 JJZ NAJ NAJ N 0 1 N N N 7.694 -30.960 -11.494 -4.962 -0.608 -0.131 NAJ JJZ 10 JJZ CAK CAK C 0 1 N N N 8.956 -31.418 -11.468 -3.863 0.173 -0.125 CAK JJZ 11 JJZ CAL CAL C 0 1 N N N 9.935 -30.321 -11.804 -2.493 -0.455 -0.093 CAL JJZ 12 JJZ CAM CAM C 0 1 N N N 11.327 -30.857 -12.005 -1.429 0.644 -0.093 CAM JJZ 13 JJZ CAN CAN C 0 1 N N N 12.315 -29.801 -12.417 -0.059 0.017 -0.060 CAN JJZ 14 JJZ NAO NAO N 0 1 N N N 13.545 -30.310 -12.673 1.040 0.797 -0.054 NAO JJZ 15 JJZ NAP NAP N 0 1 N N N 13.746 -31.448 -13.367 2.313 0.214 -0.024 NAP JJZ 16 JJZ CAQ CAQ C 0 1 N N N 14.888 -31.680 -13.967 3.375 0.968 -0.019 CAQ JJZ 17 JJZ CAR CAR C 0 1 Y N N 19.092 -32.077 -13.980 3.908 -3.227 -0.301 CAR JJZ 18 JJZ CAS CAS C 0 1 Y N N 17.707 -31.983 -13.982 3.733 -1.882 -0.211 CAS JJZ 19 JJZ CAT CAT C 0 1 Y N N 16.923 -33.128 -14.004 4.853 -1.042 -0.083 CAT JJZ 20 JJZ CAU CAU C 0 1 Y N N 15.531 -33.029 -14.000 4.707 0.357 0.014 CAU JJZ 21 JJZ CAV CAV C 0 1 Y N N 14.759 -34.191 -14.032 5.857 1.163 0.141 CAV JJZ 22 JJZ CAW CAW C 0 1 Y N N 13.372 -34.120 -14.031 5.757 2.561 0.241 CAW JJZ 23 JJZ CAX CAX C 0 1 Y N N 12.616 -35.282 -14.056 6.886 3.309 0.363 CAX JJZ 24 JJZ CAY CAY C 0 1 Y N N 19.702 -33.320 -14.006 5.177 -3.803 -0.271 CAY JJZ 25 JJZ CAZ CAZ C 0 1 Y N N 18.923 -34.470 -14.030 6.300 -3.048 -0.149 CAZ JJZ 26 JJZ CBA CBA C 0 1 Y N N 17.539 -34.372 -14.026 6.187 -1.644 -0.051 CBA JJZ 27 JJZ CBB CBB C 0 1 Y N N 16.768 -35.525 -14.054 7.320 -0.840 0.075 CBB JJZ 28 JJZ CBC CBC C 0 1 Y N N 15.381 -35.436 -14.055 7.185 0.545 0.172 CBC JJZ 29 JJZ CBD CBD C 0 1 Y N N 14.619 -36.600 -14.078 8.317 1.379 0.300 CBD JJZ 30 JJZ CBE CBE C 0 1 Y N N 13.234 -36.524 -14.079 8.151 2.724 0.392 CBE JJZ 31 JJZ HAA HAA H 0 1 N N N 3.437 -34.009 -10.714 -9.711 1.558 -0.664 HAA JJZ 32 JJZ HAB HAB H 0 1 N N N 3.323 -32.045 -12.204 -7.770 2.559 -1.796 HAB JJZ 33 JJZ HAC HAC H 0 1 N N N 5.318 -30.638 -12.515 -5.540 1.548 -1.548 HAC JJZ 34 JJZ HAH HAH H 0 1 N N N 7.551 -33.175 -9.914 -7.202 -1.482 0.970 HAH JJZ 35 JJZ HNAJ HNAJ H 0 0 N N N 7.537 -29.995 -11.704 -4.874 -1.569 -0.036 HNAJ JJZ 36 JJZ HAL HAL H 0 1 N N N 9.609 -29.829 -12.732 -2.392 -1.059 0.809 HAL JJZ 37 JJZ HALA HALA H 0 0 N N N 9.952 -29.597 -10.976 -2.362 -1.088 -0.970 HALA JJZ 38 JJZ HAM HAM H 0 1 N N N 11.668 -31.295 -11.055 -1.530 1.248 -0.995 HAM JJZ 39 JJZ HAMA HAMA H 0 0 N N N 11.291 -31.622 -12.795 -1.560 1.277 0.785 HAMA JJZ 40 JJZ HNAO HNAO H 0 0 N N N 14.344 -29.816 -12.330 0.949 1.763 -0.072 HNAO JJZ 41 JJZ HAQ HAQ H 0 1 N N N 15.387 -30.859 -14.460 3.273 2.043 -0.038 HAQ JJZ 42 JJZ HAR HAR H 0 1 N N N 19.694 -31.181 -13.958 3.043 -3.866 -0.394 HAR JJZ 43 JJZ HAS HAS H 0 1 N N N 17.236 -31.011 -13.966 2.738 -1.461 -0.237 HAS JJZ 44 JJZ HAW HAW H 0 1 N N N 12.881 -33.158 -14.011 4.789 3.039 0.220 HAW JJZ 45 JJZ HAX HAX H 0 1 N N N 11.538 -35.220 -14.058 6.801 4.383 0.439 HAX JJZ 46 JJZ HAY HAY H 0 1 N N N 20.779 -33.395 -14.008 5.270 -4.876 -0.345 HAY JJZ 47 JJZ HAZ HAZ H 0 1 N N N 19.395 -35.441 -14.052 7.272 -3.518 -0.128 HAZ JJZ 48 JJZ HBB HBB H 0 1 N N N 17.246 -36.493 -14.075 8.302 -1.290 0.099 HBB JJZ 49 JJZ HBD HBD H 0 1 N N N 15.106 -37.564 -14.095 9.308 0.950 0.326 HBD JJZ 50 JJZ HBE HBE H 0 1 N N N 12.640 -37.426 -14.098 9.021 3.356 0.490 HBE JJZ 51 # 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 JJZ CAA CAB DOUB Y N 1 JJZ CAA CAG SING Y N 2 JJZ CAB CAC SING Y N 3 JJZ CAC CAI DOUB Y N 4 JJZ OAD CAK DOUB N N 5 JJZ OAE CAN DOUB N N 6 JJZ CLAF CAG SING N N 7 JJZ CAG CAH DOUB Y N 8 JJZ CAH CAI SING Y N 9 JJZ CAI NAJ SING N N 10 JJZ NAJ CAK SING N N 11 JJZ CAK CAL SING N N 12 JJZ CAL CAM SING N N 13 JJZ CAM CAN SING N N 14 JJZ CAN NAO SING N N 15 JJZ NAO NAP SING N N 16 JJZ NAP CAQ DOUB N N 17 JJZ CAQ CAU SING N N 18 JJZ CAR CAS DOUB Y N 19 JJZ CAR CAY SING Y N 20 JJZ CAS CAT SING Y N 21 JJZ CAT CAU DOUB Y N 22 JJZ CAT CBA SING Y N 23 JJZ CAU CAV SING Y N 24 JJZ CAV CAW SING Y N 25 JJZ CAV CBC DOUB Y N 26 JJZ CAW CAX DOUB Y E 27 JJZ CAX CBE SING Y N 28 JJZ CAY CAZ DOUB Y N 29 JJZ CAZ CBA SING Y N 30 JJZ CBA CBB DOUB Y N 31 JJZ CBB CBC SING Y N 32 JJZ CBC CBD SING Y N 33 JJZ CBD CBE DOUB Y N 34 JJZ CAA HAA SING N N 35 JJZ CAB HAB SING N N 36 JJZ CAC HAC SING N N 37 JJZ CAH HAH SING N N 38 JJZ NAJ HNAJ SING N N 39 JJZ CAL HAL SING N N 40 JJZ CAL HALA SING N N 41 JJZ CAM HAM SING N N 42 JJZ CAM HAMA SING N N 43 JJZ NAO HNAO SING N N 44 JJZ CAQ HAQ SING N N 45 JJZ CAR HAR SING N N 46 JJZ CAS HAS SING N N 47 JJZ CAW HAW SING N N 48 JJZ CAX HAX SING N N 49 JJZ CAY HAY SING N N 50 JJZ CAZ HAZ SING N N 51 JJZ CBB HBB SING N N 52 JJZ CBD HBD SING N N 53 JJZ CBE HBE SING N N 54 # 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 JJZ SMILES ACDLabs 12.01 "Clc4cc(NC(=O)CCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)ccc4" JJZ SMILES_CANONICAL CACTVS 3.370 "Clc1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4ccccc24)c1" JJZ SMILES CACTVS 3.370 "Clc1cccc(NC(=O)CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1" JJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl" JJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl" JJZ InChI InChI 1.03 "InChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)/b27-16+" JJZ InChIKey InChI 1.03 OJLFRDWWYAPUAJ-JVWAILMASA-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 JJZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-N-(3-chlorophenyl)-4-oxobutanamide" JJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N'-(anthracen-9-ylmethylideneamino)-N-(3-chlorophenyl)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JJZ "Create component" 2010-04-20 RCSB JJZ "Modify aromatic_flag" 2011-06-04 RCSB JJZ "Modify descriptor" 2011-06-04 RCSB #