data_4BB # _chem_comp.id 4BB _chem_comp.name "4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Br2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-16 _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 470.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BB _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 3DP3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4BB CAA CAA C 0 1 N N N -21.484 15.461 11.979 9.234 -0.024 1.254 CAA 4BB 1 4BB CAY CAY C 0 1 N N N -20.378 14.523 11.530 8.576 -0.613 0.004 CAY 4BB 2 4BB CAB CAB C 0 1 N N N -20.519 14.238 10.041 9.236 -0.025 -1.245 CAB 4BB 3 4BB CAC CAC C 0 1 N N N -20.399 13.247 12.348 8.750 -2.133 0.005 CAC 4BB 4 4BB CAW CAW C 0 1 Y N N -19.034 15.180 11.759 7.108 -0.276 0.003 CAW 4BB 5 4BB CAM CAM C 0 1 Y N N -17.880 14.422 11.683 6.705 1.048 0.002 CAM 4BB 6 4BB CAK CAK C 0 1 Y N N -16.640 14.998 11.888 5.362 1.364 0.001 CAK 4BB 7 4BB CAL CAL C 0 1 Y N N -18.965 16.528 12.041 6.168 -1.291 -0.003 CAL 4BB 8 4BB CAJ CAJ C 0 1 Y N N -17.719 17.106 12.251 4.822 -0.989 -0.004 CAJ 4BB 9 4BB CAS CAS C 0 1 Y N N -16.562 16.346 12.174 4.409 0.344 0.001 CAS 4BB 10 4BB CAQ CAQ C 0 1 N N N -15.223 17.032 12.416 2.968 0.675 0.000 CAQ 4BB 11 4BB OAD OAD O 0 1 N N N -15.173 17.928 13.253 2.612 1.837 0.000 OAD 4BB 12 4BB NAP NAP N 0 1 N N N -14.181 16.603 11.692 2.050 -0.312 -0.000 NAP 4BB 13 4BB NAO NAO N 0 1 N N N -13.075 17.124 11.834 0.685 0.002 -0.001 NAO 4BB 14 4BB CAI CAI C 0 1 N N N -12.956 18.117 12.696 -0.200 -0.949 -0.001 CAI 4BB 15 4BB CAT CAT C 0 1 Y N N -11.768 18.768 13.004 -1.635 -0.619 -0.002 CAT 4BB 16 4BB CAN CAN C 0 1 Y N N -10.546 18.306 12.531 -2.589 -1.640 -0.002 CAN 4BB 17 4BB CAR CAR C 0 1 Y N N -9.377 18.964 12.876 -3.932 -1.327 -0.003 CAR 4BB 18 4BB BRAG BRAG BR 0 0 N N N -7.732 18.326 12.226 -5.222 -2.710 -0.003 BRAG 4BB 19 4BB CAU CAU C 0 1 Y N N -9.428 20.083 13.693 -4.341 0.002 -0.002 CAU 4BB 20 4BB OAE OAE O 0 1 N N N -8.287 20.731 14.032 -5.666 0.302 -0.003 OAE 4BB 21 4BB CAX CAX C 0 1 Y N N -10.653 20.548 14.168 -3.401 1.023 -0.002 CAX 4BB 22 4BB BRAH BRAH BR 0 0 N N N -10.764 22.073 15.283 -3.966 2.828 -0.000 BRAH 4BB 23 4BB CAV CAV C 0 1 Y N N -11.818 19.885 13.823 -2.050 0.721 0.004 CAV 4BB 24 4BB OAF OAF O 0 1 N N N -13.008 20.343 14.288 -1.129 1.719 0.010 OAF 4BB 25 4BB HAA HAA H 0 1 N N N -21.361 15.688 13.048 9.110 1.059 1.253 HAA 4BB 26 4BB HAAA HAAA H 0 0 N N N -21.432 16.394 11.398 8.764 -0.444 2.144 HAAA 4BB 27 4BB HAAB HAAB H 0 0 N N N -22.460 14.981 11.816 10.296 -0.268 1.255 HAAB 4BB 28 4BB HAB HAB H 0 1 N N N -20.553 15.188 9.487 10.298 -0.269 -1.244 HAB 4BB 29 4BB HABA HABA H 0 0 N N N -19.659 13.644 9.698 8.767 -0.445 -2.135 HABA 4BB 30 4BB HABB HABB H 0 0 N N N -21.447 13.676 9.862 9.112 1.058 -1.245 HABB 4BB 31 4BB HAC HAC H 0 1 N N N -20.404 12.378 11.673 8.281 -2.553 0.895 HAC 4BB 32 4BB HACA HACA H 0 0 N N N -19.506 13.208 12.989 8.282 -2.553 -0.886 HACA 4BB 33 4BB HACB HACB H 0 0 N N N -21.302 13.229 12.975 9.813 -2.378 0.005 HACB 4BB 34 4BB HAM HAM H 0 1 N N N -17.948 13.367 11.461 7.444 1.836 0.003 HAM 4BB 35 4BB HAK HAK H 0 1 N N N -15.743 14.400 11.825 5.049 2.397 0.001 HAK 4BB 36 4BB HAL HAL H 0 1 N N N -19.864 17.124 12.098 6.489 -2.323 -0.007 HAL 4BB 37 4BB HAJ HAJ H 0 1 N N N -17.651 18.160 12.477 4.089 -1.783 -0.009 HAJ 4BB 38 4BB HNAP HNAP H 0 0 N N N -14.302 15.859 11.035 2.335 -1.239 0.000 HNAP 4BB 39 4BB HAI HAI H 0 1 N N N -13.851 18.449 13.201 0.117 -1.981 -0.001 HAI 4BB 40 4BB HAN HAN H 0 1 N N N -10.508 17.434 11.895 -2.275 -2.673 -0.002 HAN 4BB 41 4BB HOAE HOAE H 0 0 N N N -7.765 20.883 13.253 -6.050 0.389 0.881 HOAE 4BB 42 4BB HOAF HOAF H 0 0 N N N -12.960 20.450 15.231 -0.860 2.012 -0.872 HOAF 4BB 43 # 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 4BB CAA CAY SING N N 1 4BB CAY CAB SING N N 2 4BB CAY CAC SING N N 3 4BB CAY CAW SING N N 4 4BB CAW CAM DOUB Y N 5 4BB CAW CAL SING Y N 6 4BB CAM CAK SING Y N 7 4BB CAK CAS DOUB Y N 8 4BB CAL CAJ DOUB Y N 9 4BB CAJ CAS SING Y N 10 4BB CAS CAQ SING N N 11 4BB CAQ OAD DOUB N N 12 4BB CAQ NAP SING N N 13 4BB NAP NAO SING N N 14 4BB NAO CAI DOUB N N 15 4BB CAI CAT SING N N 16 4BB CAT CAN DOUB Y N 17 4BB CAT CAV SING Y N 18 4BB CAN CAR SING Y N 19 4BB CAR BRAG SING N N 20 4BB CAR CAU DOUB Y N 21 4BB CAU OAE SING N N 22 4BB CAU CAX SING Y N 23 4BB CAX BRAH SING N N 24 4BB CAX CAV DOUB Y N 25 4BB CAV OAF SING N N 26 4BB CAA HAA SING N N 27 4BB CAA HAAA SING N N 28 4BB CAA HAAB SING N E 29 4BB CAB HAB SING N N 30 4BB CAB HABA SING N N 31 4BB CAB HABB SING N N 32 4BB CAC HAC SING N N 33 4BB CAC HACA SING N N 34 4BB CAC HACB SING N N 35 4BB CAM HAM SING N N 36 4BB CAK HAK SING N N 37 4BB CAL HAL SING N N 38 4BB CAJ HAJ SING N N 39 4BB NAP HNAP SING N N 40 4BB CAI HAI SING N N 41 4BB CAN HAN SING N N 42 4BB OAE HOAE SING N N 43 4BB OAF HOAF SING N N 44 # 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 4BB SMILES ACDLabs 10.04 "Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(cc2)C(C)(C)C" 4BB SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O" 4BB SMILES CACTVS 3.341 "CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O" 4BB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br" 4BB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br" 4BB InChI InChI 1.03 "InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+" 4BB InChIKey InChI 1.03 FVJUELRQTOWYRY-ZVBGSRNCSA-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 4BB "SYSTEMATIC NAME" ACDLabs 10.04 "4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide" 4BB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-tert-butyl-N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BB "Create component" 2008-07-16 PDBJ 4BB "Modify aromatic_flag" 2011-06-04 RCSB 4BB "Modify descriptor" 2011-06-04 RCSB #