data_LJZ # _chem_comp.id LJZ _chem_comp.name "4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H24 Cl2 N6 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 579.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJZ _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 3MLB _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 LJZ OAA OAA O 0 1 N N N 11.727 -28.733 -12.227 -4.815 0.056 -0.184 OAA LJZ 1 LJZ OAB OAB O 0 1 N N N 20.976 -39.456 -16.125 4.794 0.067 0.025 OAB LJZ 2 LJZ OAC OAC O 0 1 N N N 10.064 -33.034 -11.013 -9.552 0.710 -0.264 OAC LJZ 3 LJZ OAD OAD O 0 1 N N N 16.351 -40.375 -17.012 9.529 0.730 0.149 OAD LJZ 4 LJZ CLAE CLAE CL 0 0 N N N 8.093 -34.606 -13.191 -10.765 -3.845 1.095 CLAE LJZ 5 LJZ CLAF CLAF CL 0 0 N N N 14.767 -42.109 -15.022 10.957 -3.847 -1.122 CLAF LJZ 6 LJZ CAG CAG C 0 1 N N N 15.393 -30.980 -13.976 -2.801 3.424 -0.026 CAG LJZ 7 LJZ CAH CAH C 0 1 N N N 19.147 -35.409 -14.494 2.768 3.430 0.095 CAH LJZ 8 LJZ CAI CAI C 0 1 Y N N 5.351 -34.991 -10.251 -13.778 -1.527 -0.132 CAI LJZ 9 LJZ CAJ CAJ C 0 1 Y N N 14.148 -45.066 -17.666 13.745 -1.501 0.514 CAJ LJZ 10 LJZ CAK CAK C 0 1 Y N N 5.403 -33.697 -9.594 -13.124 -0.492 -0.775 CAK LJZ 11 LJZ CAL CAL C 0 1 Y N N 15.383 -45.191 -18.290 13.000 -0.456 1.029 CAL LJZ 12 LJZ CAM CAM C 0 1 Y N N 6.191 -35.252 -11.375 -13.054 -2.556 0.442 CAM LJZ 13 LJZ CAN CAN C 0 1 Y N N 13.964 -44.103 -16.644 13.118 -2.542 -0.146 CAN LJZ 14 LJZ CAO CAO C 0 1 Y N N 6.297 -32.661 -10.066 -11.744 -0.483 -0.846 CAO LJZ 15 LJZ CAP CAP C 0 1 Y N N 16.468 -44.361 -17.904 11.626 -0.448 0.885 CAP LJZ 16 LJZ CAQ CAQ C 0 1 N N N 17.699 -31.870 -14.212 -0.695 4.653 0.061 CAQ LJZ 17 LJZ CAR CAR C 0 1 N N N 18.593 -32.954 -14.337 0.658 4.655 0.091 CAR LJZ 18 LJZ CAS CAS C 0 1 N N N 15.876 -33.483 -14.137 -0.691 2.200 -0.021 CAS LJZ 19 LJZ CAT CAT C 0 1 N N N 16.775 -34.579 -14.271 0.662 2.201 0.009 CAT LJZ 20 LJZ CAU CAU C 0 1 N N N 11.537 -31.093 -12.286 -6.930 1.105 -0.194 CAU LJZ 21 LJZ CAV CAV C 0 1 N N N 18.616 -39.150 -15.970 6.906 1.120 0.106 CAV LJZ 22 LJZ CAW CAW C 0 1 N N N 10.144 -30.776 -11.762 -7.438 -0.338 -0.254 CAW LJZ 23 LJZ CAX CAX C 0 1 N N N 18.681 -40.549 -16.580 7.418 -0.322 0.068 CAX LJZ 24 LJZ NAY NAY N 0 1 N N N 14.364 -31.019 -13.177 -3.464 2.272 -0.079 NAY LJZ 25 LJZ NAZ NAZ N 0 1 N N N 18.930 -36.564 -15.080 3.436 2.279 0.070 NAZ LJZ 26 LJZ NBA NBA N 0 1 N N N 13.378 -30.128 -13.434 -4.754 2.270 -0.108 NBA LJZ 27 LJZ NBB NBB N 0 1 N N N 20.055 -37.336 -15.237 4.725 2.280 0.098 NBB LJZ 28 LJZ NBC NBC N 0 1 N N N 8.002 -31.822 -11.604 -9.616 -1.507 -0.341 NBC LJZ 29 LJZ NBD NBD N 0 1 N N N 17.437 -42.579 -16.519 9.601 -1.486 0.076 NBD LJZ 30 LJZ CBE CBE C 0 1 N N N 12.360 -29.849 -12.599 -5.424 1.106 -0.161 CBE LJZ 31 LJZ CBF CBF C 0 1 N N N 20.040 -38.563 -15.816 5.399 1.118 0.073 CBF LJZ 32 LJZ CBG CBG C 0 1 N N N 9.321 -32.049 -11.524 -8.944 -0.339 -0.287 CBG LJZ 33 LJZ CBH CBH C 0 1 N N N 17.312 -41.228 -16.651 8.925 -0.320 0.101 CBH LJZ 34 LJZ CBI CBI C 0 1 N N N 16.350 -32.134 -14.103 -1.401 3.426 0.004 CBI LJZ 35 LJZ CBJ CBJ C 0 1 N N N 18.128 -34.303 -14.372 1.368 3.429 0.065 CBJ LJZ 36 LJZ CBK CBK C 0 1 Y N N 7.077 -34.238 -11.839 -11.674 -2.553 0.375 CBK LJZ 37 LJZ CBL CBL C 0 1 Y N N 15.033 -43.280 -16.262 11.744 -2.540 -0.293 CBL LJZ 38 LJZ CBM CBM C 0 1 Y N N 7.119 -32.899 -11.159 -11.014 -1.514 -0.271 CBM LJZ 39 LJZ CBN CBN C 0 1 Y N N 16.303 -43.415 -16.896 10.993 -1.491 0.223 CBN LJZ 40 LJZ HAG HAG H 0 1 N N N 15.564 -30.091 -14.565 -3.343 4.359 -0.011 HAG LJZ 41 LJZ HAH HAH H 0 1 N N N 20.125 -35.239 -14.069 3.306 4.366 0.138 HAH LJZ 42 LJZ HAI HAI H 0 1 N N N 4.678 -35.754 -9.890 -14.856 -1.529 -0.074 HAI LJZ 43 LJZ HAJ HAJ H 0 1 N N N 13.328 -45.704 -17.961 14.819 -1.502 0.624 HAJ LJZ 44 LJZ HAK HAK H 0 1 N N N 4.767 -33.505 -8.743 -13.693 0.310 -1.222 HAK LJZ 45 LJZ HAL HAL H 0 1 N N N 15.518 -45.923 -19.072 13.493 0.355 1.544 HAL LJZ 46 LJZ HAM HAM H 0 1 N N N 6.155 -36.211 -11.870 -13.568 -3.363 0.944 HAM LJZ 47 LJZ HAN HAN H 0 1 N N N 13.003 -44.003 -16.160 13.703 -3.356 -0.547 HAN LJZ 48 LJZ HAO HAO H 0 1 N N N 6.324 -31.703 -9.568 -11.234 0.326 -1.348 HAO LJZ 49 LJZ HAP HAP H 0 1 N N N 17.425 -44.464 -18.394 11.045 0.368 1.288 HAP LJZ 50 LJZ HAQ HAQ H 0 1 N N N 18.064 -30.854 -14.202 -1.237 5.587 0.086 HAQ LJZ 51 LJZ HAR HAR H 0 1 N N N 19.653 -32.759 -14.408 1.196 5.590 0.134 HAR LJZ 52 LJZ HAS HAS H 0 1 N N N 14.816 -33.674 -14.060 -1.229 1.265 -0.064 HAS LJZ 53 LJZ HAT HAT H 0 1 N N N 16.412 -35.596 -14.293 1.204 1.267 -0.010 HAT LJZ 54 LJZ HAU HAU H 0 1 N N N 12.069 -31.674 -11.518 -7.275 1.648 -1.074 HAU LJZ 55 LJZ HAUA HAUA H 0 0 N N N 11.432 -31.678 -13.212 -7.314 1.588 0.705 HAUA LJZ 56 LJZ HAV HAV H 0 1 N N N 18.025 -38.496 -16.628 7.249 1.604 1.020 HAV LJZ 57 LJZ HAVA HAVA H 0 0 N N N 18.141 -39.209 -14.980 7.287 1.663 -0.758 HAVA LJZ 58 LJZ HAW HAW H 0 1 N N N 10.240 -30.235 -10.809 -7.054 -0.821 -1.153 HAW LJZ 59 LJZ HAWA HAWA H 0 0 N N N 9.622 -30.152 -12.503 -7.093 -0.881 0.626 HAWA LJZ 60 LJZ HAX HAX H 0 1 N N N 19.080 -40.464 -17.602 7.037 -0.865 0.933 HAX LJZ 61 LJZ HAXA HAXA H 0 0 N N N 19.344 -41.168 -15.958 7.075 -0.806 -0.846 HAXA LJZ 62 LJZ HNBC HNBC H 0 0 N N N 7.639 -30.957 -11.951 -9.130 -2.342 -0.428 HNBC LJZ 63 LJZ HNBD HNBD H 0 0 N N N 18.283 -42.986 -16.173 9.123 -2.321 -0.044 HNBD LJZ 64 # 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 LJZ OAA CBE DOUB N N 1 LJZ OAB CBF DOUB N N 2 LJZ OAC CBG DOUB N N 3 LJZ OAD CBH DOUB N N 4 LJZ CLAE CBK SING N N 5 LJZ CLAF CBL SING N N 6 LJZ CAG NAY SING N N 7 LJZ CAG CBI DOUB N E 8 LJZ CAH NAZ SING N N 9 LJZ CAH CBJ DOUB N N 10 LJZ CAI CAK DOUB Y E 11 LJZ CAI CAM SING Y N 12 LJZ CAJ CAL DOUB Y N 13 LJZ CAJ CAN SING Y N 14 LJZ CAK CAO SING Y N 15 LJZ CAL CAP SING Y N 16 LJZ CAM CBK DOUB Y N 17 LJZ CAN CBL DOUB Y N 18 LJZ CAO CBM DOUB Y N 19 LJZ CAP CBN DOUB Y N 20 LJZ CAQ CAR DOUB N N 21 LJZ CAQ CBI SING N N 22 LJZ CAR CBJ SING N N 23 LJZ CAS CAT DOUB N N 24 LJZ CAS CBI SING N N 25 LJZ CAT CBJ SING N N 26 LJZ CAU CAW SING N N 27 LJZ CAU CBE SING N N 28 LJZ CAV CAX SING N N 29 LJZ CAV CBF SING N N 30 LJZ CAW CBG SING N N 31 LJZ CAX CBH SING N N 32 LJZ NAY NBA DOUB N N 33 LJZ NAZ NBB DOUB N N 34 LJZ NBA CBE SING N N 35 LJZ NBB CBF SING N N 36 LJZ NBC CBG SING N N 37 LJZ NBC CBM SING N N 38 LJZ NBD CBH SING N N 39 LJZ NBD CBN SING N N 40 LJZ CBK CBM SING Y N 41 LJZ CBL CBN SING Y N 42 LJZ CAG HAG SING N N 43 LJZ CAH HAH SING N N 44 LJZ CAI HAI SING N N 45 LJZ CAJ HAJ SING N N 46 LJZ CAK HAK SING N N 47 LJZ CAL HAL SING N N 48 LJZ CAM HAM SING N N 49 LJZ CAN HAN SING N N 50 LJZ CAO HAO SING N N 51 LJZ CAP HAP SING N N 52 LJZ CAQ HAQ SING N N 53 LJZ CAR HAR SING N N 54 LJZ CAS HAS SING N N 55 LJZ CAT HAT SING N N 56 LJZ CAU HAU SING N N 57 LJZ CAU HAUA SING N N 58 LJZ CAV HAV SING N N 59 LJZ CAV HAVA SING N N 60 LJZ CAW HAW SING N N 61 LJZ CAW HAWA SING N N 62 LJZ CAX HAX SING N N 63 LJZ CAX HAXA SING N N 64 LJZ NBC HNBC SING N N 65 LJZ NBD HNBD SING N N 66 # 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 LJZ SMILES ACDLabs 12.01 "Clc1ccccc1NC(=O)CCC(=O)/N=N/C=C3\C=C/C(=C\N=N\C(=O)CCC(=O)Nc2ccccc2Cl)C=C3" LJZ SMILES_CANONICAL CACTVS 3.370 "Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl" LJZ SMILES CACTVS 3.370 "Clc1ccccc1NC(=O)CCC(=O)N=NC=C2C=CC(C=C2)=CN=NC(=O)CCC(=O)Nc3ccccc3Cl" LJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1)Cl)NC(=O)CCC(=O)/N=N/C=C2C=CC(=C/N=N/C(=O)CCC(=O)Nc3c(cccc3)Cl)C=C2" LJZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)NC(=O)CCC(=O)N=NC=C2C=CC(=CN=NC(=O)CCC(=O)Nc3ccccc3Cl)C=C2)Cl" LJZ InChI InChI 1.03 "InChI=1S/C28H24Cl2N6O4/c29-21-5-1-3-7-23(21)33-25(37)13-15-27(39)35-31-17-19-9-11-20(12-10-19)18-32-36-28(40)16-14-26(38)34-24-8-4-2-6-22(24)30/h1-12,17-18H,13-16H2,(H,33,37)(H,34,38)/b19-17-,20-18-,35-31+,36-32+" LJZ InChIKey InChI 1.03 HTJQQXMFDMUXSX-MDQGHDFKSA-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 LJZ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]" LJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(NE)-N'-(2-chlorophenyl)-N-[[4-[[(E)-[4-[(2-chlorophenyl)amino]-4-oxo-butanoyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methylimino]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 LJZ "Create component" 2010-04-21 RCSB LJZ "Modify aromatic_flag" 2011-06-04 RCSB LJZ "Modify descriptor" 2011-06-04 RCSB #