data_KJZ # _chem_comp.id KJZ _chem_comp.name "[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-21 _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 437.876 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJZ _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 3MMX _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 KJZ C C C 0 1 N N N -34.804 3.379 14.845 -3.386 3.770 0.534 C KJZ 1 KJZ N N N 0 1 N N N -36.445 4.559 13.425 -2.136 2.018 -0.589 N KJZ 2 KJZ O O O 0 1 N N N -35.347 2.373 14.354 -2.871 3.352 1.544 O KJZ 3 KJZ CA CA C 0 1 N N N -35.122 4.608 14.010 -3.082 3.119 -0.791 CA KJZ 4 KJZ OAB OAB O 0 1 N N N -39.635 6.231 8.827 2.154 -0.609 -0.138 OAB KJZ 5 KJZ OAC OAC O 0 1 N N N -35.936 5.133 10.995 -0.399 3.367 -0.880 OAC KJZ 6 KJZ CLAE CLAE CL 0 0 N N N -41.289 2.621 7.660 6.440 1.374 0.969 CLAE KJZ 7 KJZ CAF CAF C 0 1 N N N -38.297 3.773 14.570 -3.888 0.485 -0.358 CAF KJZ 8 KJZ CAG CAG C 0 1 Y N N -44.762 4.603 8.207 6.576 -2.440 -0.210 CAG KJZ 9 KJZ CAH CAH C 0 1 Y N N -44.447 5.429 9.367 5.350 -2.613 -0.825 CAH KJZ 10 KJZ CAI CAI C 0 1 Y N N -43.592 4.371 14.703 -1.765 -4.093 0.712 CAI KJZ 11 KJZ CAJ CAJ C 0 1 Y N N -42.662 4.163 13.671 -1.261 -2.803 0.567 CAJ KJZ 12 KJZ CAK CAK C 0 1 Y N N -39.897 4.360 18.059 -6.194 -2.481 -0.174 CAK KJZ 13 KJZ CAL CAL C 0 1 Y N N -43.782 3.735 7.683 6.911 -1.217 0.341 CAL KJZ 14 KJZ CAM CAM C 0 1 Y N N -38.902 4.144 17.020 -5.731 -1.183 -0.339 CAM KJZ 15 KJZ CAN CAN C 0 1 Y N N -43.133 5.369 10.004 4.457 -1.561 -0.898 CAN KJZ 16 KJZ CAO CAO C 0 1 Y N N -43.148 4.480 16.041 -3.095 -4.346 0.566 CAO KJZ 17 KJZ CAP CAP C 0 1 Y N N -41.331 4.466 17.699 -5.354 -3.513 0.112 CAP KJZ 18 KJZ CAQ CAQ C 0 1 Y N N -41.255 4.051 13.969 -2.086 -1.757 0.275 CAQ KJZ 19 KJZ CAR CAR C 0 1 N N N -38.391 4.664 10.120 1.593 1.642 -0.571 CAR KJZ 20 KJZ CAS CAS C 0 1 N N N -38.167 4.752 11.655 0.162 1.116 -0.446 CAS KJZ 21 KJZ NAU NAU N 0 1 N N N -37.480 4.752 14.288 -2.612 0.726 -0.328 NAU KJZ 22 KJZ NAV NAV N 0 1 N N N -40.815 4.445 10.119 3.892 0.739 -0.429 NAV KJZ 23 KJZ CAX CAX C 0 1 N N N -39.754 5.146 9.607 2.565 0.510 -0.363 CAX KJZ 24 KJZ CAY CAY C 0 1 N N N -36.676 4.819 12.075 -0.810 2.248 -0.654 CAY KJZ 25 KJZ CAZ CAZ C 0 1 Y N N -42.459 3.684 8.312 6.020 -0.162 0.277 CAZ KJZ 26 KJZ CBA CBA C 0 1 Y N N -39.360 4.036 15.618 -4.380 -0.891 -0.196 CBA KJZ 27 KJZ CBB CBB C 0 1 Y N N -42.130 4.500 9.480 4.792 -0.330 -0.352 CBB KJZ 28 KJZ CBC CBC C 0 1 Y N N -41.780 4.366 16.322 -3.975 -3.292 0.270 CBC KJZ 29 KJZ CBD CBD C 0 1 Y N N -40.807 4.150 15.274 -3.458 -1.982 0.118 CBD KJZ 30 KJZ OXT OXT O 0 1 N N N -34.038 3.653 15.799 -4.234 4.808 0.592 OXT KJZ 31 KJZ HA HA H 0 1 N N N -35.062 5.494 14.659 -4.003 2.732 -1.226 HA KJZ 32 KJZ HAA HAA H 0 1 N N N -34.385 4.675 13.196 -2.643 3.856 -1.465 HAA KJZ 33 KJZ HAF HAF H 0 1 N N N -38.218 2.815 14.077 -4.587 1.296 -0.501 HAF KJZ 34 KJZ HAG HAG H 0 1 N N N -45.740 4.656 7.752 7.273 -3.264 -0.155 HAG KJZ 35 KJZ HAH HAH H 0 1 N N N -45.198 6.097 9.762 5.090 -3.571 -1.251 HAH KJZ 36 KJZ HAI HAI H 0 1 N N N -44.645 4.448 14.475 -1.091 -4.905 0.940 HAI KJZ 37 KJZ HAJ HAJ H 0 1 N N N -43.002 4.087 12.649 -0.202 -2.628 0.689 HAJ KJZ 38 KJZ HAK HAK H 0 1 N N N -39.591 4.443 19.091 -7.249 -2.681 -0.291 HAK KJZ 39 KJZ HAL HAL H 0 1 N N N -44.004 3.114 6.827 7.869 -1.085 0.821 HAL KJZ 40 KJZ HAM HAM H 0 1 N N N -37.854 4.064 17.267 -6.427 -0.393 -0.581 HAM KJZ 41 KJZ HAN HAN H 0 1 N N N -42.922 5.981 10.869 3.500 -1.697 -1.380 HAN KJZ 42 KJZ HAO HAO H 0 1 N N N -43.856 4.649 16.839 -3.471 -5.353 0.677 HAO KJZ 43 KJZ HAP HAP H 0 1 N N N -42.060 4.621 18.481 -5.751 -4.512 0.219 HAP KJZ 44 KJZ HAQ HAQ H 0 1 N N N -40.548 3.889 13.169 -1.683 -0.761 0.165 HAQ KJZ 45 KJZ HAR HAR H 0 1 N N N -38.289 3.607 9.835 1.738 2.068 -1.564 HAR KJZ 46 KJZ HARA HARA H 0 0 N N N -37.622 5.288 9.641 1.764 2.411 0.182 HARA KJZ 47 KJZ HAS HAS H 0 1 N N N -38.663 5.664 12.018 -0.009 0.347 -1.200 HAS KJZ 48 KJZ HASA HASA H 0 0 N N N -38.609 3.855 12.114 0.017 0.690 0.547 HASA KJZ 49 KJZ HNAV HNAV H 0 0 N N N -40.688 3.889 10.940 4.222 1.646 -0.529 HNAV KJZ 50 KJZ HOXT HOXT H 0 0 N N N -33.820 2.857 16.270 -4.401 5.190 1.465 HOXT KJZ 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 KJZ CA C SING N N 1 KJZ O C DOUB N N 2 KJZ C OXT SING N N 3 KJZ CAY N SING N N 4 KJZ N CA SING N N 5 KJZ N NAU SING N N 6 KJZ CA HA SING N N 7 KJZ CA HAA SING N N 8 KJZ OAB CAX DOUB N N 9 KJZ OAC CAY DOUB N N 10 KJZ CLAE CAZ SING N N 11 KJZ NAU CAF DOUB N N 12 KJZ CAF CBA SING N N 13 KJZ CAF HAF SING N N 14 KJZ CAL CAG DOUB Y N 15 KJZ CAG CAH SING Y N 16 KJZ CAG HAG SING N N 17 KJZ CAH CAN DOUB Y N 18 KJZ CAH HAH SING N N 19 KJZ CAJ CAI DOUB Y N 20 KJZ CAI CAO SING Y N 21 KJZ CAI HAI SING N N 22 KJZ CAJ CAQ SING Y N 23 KJZ CAJ HAJ SING N N 24 KJZ CAM CAK SING Y N 25 KJZ CAP CAK DOUB Y N 26 KJZ CAK HAK SING N N 27 KJZ CAL CAZ SING Y N 28 KJZ CAL HAL SING N N 29 KJZ CBA CAM DOUB Y N 30 KJZ CAM HAM SING N N 31 KJZ CBB CAN SING Y N 32 KJZ CAN HAN SING N N 33 KJZ CAO CBC DOUB Y N 34 KJZ CAO HAO SING N N 35 KJZ CBC CAP SING Y N 36 KJZ CAP HAP SING N N 37 KJZ CAQ CBD DOUB Y N 38 KJZ CAQ HAQ SING N N 39 KJZ CAX CAR SING N N 40 KJZ CAR CAS SING N E 41 KJZ CAR HAR SING N N 42 KJZ CAR HARA SING N N 43 KJZ CAS CAY SING N N 44 KJZ CAS HAS SING N N 45 KJZ CAS HASA SING N N 46 KJZ CBB NAV SING N N 47 KJZ CAX NAV SING N N 48 KJZ NAV HNAV SING N N 49 KJZ CAZ CBB DOUB Y N 50 KJZ CBD CBA SING Y N 51 KJZ CBD CBC SING Y N 52 KJZ OXT HOXT SING N N 53 # 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 KJZ SMILES ACDLabs 12.01 "Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O" KJZ SMILES_CANONICAL CACTVS 3.370 "OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl" KJZ SMILES CACTVS 3.370 "OC(=O)CN(N=Cc1cccc2ccccc12)C(=O)CCC(=O)Nc3ccccc3Cl" KJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl" KJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cccc2C=NN(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3Cl" KJZ InChI InChI 1.03 "InChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+" KJZ InChIKey InChI 1.03 HHHUDHYQFQBYIZ-AFUMVMLFSA-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 KJZ "SYSTEMATIC NAME" ACDLabs 12.01 "[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazinyl]acetic acid" KJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[[4-[(2-chlorophenyl)amino]-4-oxo-butanoyl]-[(E)-naphthalen-1-ylmethylideneamino]amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJZ "Create component" 2010-04-21 RCSB KJZ "Modify aromatic_flag" 2011-06-04 RCSB KJZ "Modify descriptor" 2011-06-04 RCSB #