data_2BC # _chem_comp.id 2BC _chem_comp.name "N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 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 464.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BC _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 3DP0 _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 2BC CAN CAN C 0 1 Y N N 17.828 16.193 -12.078 -5.569 -0.779 0.002 CAN 2BC 1 2BC CAY CAY C 0 1 Y N N 18.975 15.421 -11.941 -6.907 -0.359 0.002 CAY 2BC 2 2BC CAK CAK C 0 1 Y N N 20.227 16.001 -12.114 -7.961 -1.290 0.004 CAK 2BC 3 2BC CAH CAH C 0 1 Y N N 21.374 15.226 -11.993 -9.249 -0.849 0.005 CAH 2BC 4 2BC CAG CAG C 0 1 Y N N 21.263 13.871 -11.699 -9.540 0.514 0.004 CAG 2BC 5 2BC CAJ CAJ C 0 1 Y N N 20.011 13.292 -11.524 -8.545 1.444 0.002 CAJ 2BC 6 2BC CAX CAX C 0 1 Y N N 18.862 14.068 -11.641 -7.203 1.028 0.002 CAX 2BC 7 2BC CAL CAL C 0 1 Y N N 17.606 13.496 -11.467 -6.154 1.965 0.001 CAL 2BC 8 2BC CAI CAI C 0 1 Y N N 16.457 14.269 -11.602 -4.865 1.541 0.001 CAI 2BC 9 2BC CAV CAV C 0 1 Y N N 16.572 15.618 -11.917 -4.557 0.168 0.001 CAV 2BC 10 2BC CAQ CAQ C 0 1 N N N 15.339 16.474 -12.210 -3.146 -0.267 0.001 CAQ 2BC 11 2BC OAA OAA O 0 1 N N N 15.444 17.442 -12.963 -2.875 -1.452 0.001 OAA 2BC 12 2BC NAP NAP N 0 1 N N N 14.192 16.054 -11.678 -2.158 0.650 -0.000 NAP 2BC 13 2BC NAO NAO N 0 1 N N N 13.144 16.681 -11.843 -0.819 0.237 -0.001 NAO 2BC 14 2BC CAF CAF C 0 1 N N N 13.142 17.802 -12.540 0.133 1.121 -0.001 CAF 2BC 15 2BC CAU CAU C 0 1 Y N N 11.981 18.534 -12.763 1.540 0.687 -0.002 CAU 2BC 16 2BC CAM CAM C 0 1 Y N N 10.749 18.035 -12.354 2.566 1.635 -0.003 CAM 2BC 17 2BC CAR CAR C 0 1 Y N N 9.588 18.715 -12.703 3.883 1.225 -0.003 CAR 2BC 18 2BC BRAD BRAD BR 0 0 N N N 7.889 18.148 -12.089 5.270 2.510 -0.004 BRAD 2BC 19 2BC CAS CAS C 0 1 Y N N 9.652 19.880 -13.458 4.193 -0.130 -0.003 CAS 2BC 20 2BC OAB OAB O 0 1 N N N 8.510 20.499 -13.861 5.493 -0.526 -0.004 OAB 2BC 21 2BC CAW CAW C 0 1 Y N N 10.886 20.384 -13.845 3.181 -1.079 -0.002 CAW 2BC 22 2BC BRAE BRAE BR 0 0 N N N 10.939 22.027 -14.787 3.612 -2.920 -0.000 BRAE 2BC 23 2BC CAT CAT C 0 1 Y N N 12.053 19.713 -13.499 1.856 -0.679 0.004 CAT 2BC 24 2BC OAC OAC O 0 1 N N N 13.260 20.228 -13.859 0.864 -1.607 0.011 OAC 2BC 25 2BC HAN HAN H 0 1 N N N 17.912 17.244 -12.311 -5.329 -1.832 0.007 HAN 2BC 26 2BC HAK HAK H 0 1 N N N 20.308 17.053 -12.342 -7.750 -2.349 0.004 HAK 2BC 27 2BC HAH HAH H 0 1 N N N 22.348 15.674 -12.127 -10.057 -1.566 0.006 HAH 2BC 28 2BC HAG HAG H 0 1 N N N 22.153 13.266 -11.606 -10.570 0.838 0.004 HAG 2BC 29 2BC HAJ HAJ H 0 1 N N N 19.930 12.239 -11.297 -8.787 2.496 0.001 HAJ 2BC 30 2BC HAL HAL H 0 1 N N N 17.522 12.447 -11.226 -6.374 3.022 0.001 HAL 2BC 31 2BC HAI HAI H 0 1 N N N 15.483 13.824 -11.463 -4.065 2.266 0.000 HAI 2BC 32 2BC HNAP HNAP H 0 0 N N N 14.181 15.214 -11.135 -2.374 1.596 -0.000 HNAP 2BC 33 2BC HAF HAF H 0 1 N N N 14.073 18.163 -12.951 -0.108 2.174 -0.002 HAF 2BC 34 2BC HAM HAM H 0 1 N N N 10.695 17.128 -11.771 2.329 2.689 -0.003 HAM 2BC 35 2BC HOAB HOAB H 0 0 N N N 7.946 20.643 -13.110 5.870 -0.641 0.880 HOAB 2BC 36 2BC HOAC HOAC H 0 0 N N N 13.285 20.348 -14.801 0.575 -1.881 -0.871 HOAC 2BC 37 # 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 2BC CAN CAY DOUB Y N 1 2BC CAN CAV SING Y N 2 2BC CAY CAK SING Y N 3 2BC CAY CAX SING Y N 4 2BC CAK CAH DOUB Y N 5 2BC CAH CAG SING Y N 6 2BC CAG CAJ DOUB Y N 7 2BC CAJ CAX SING Y N 8 2BC CAX CAL DOUB Y N 9 2BC CAL CAI SING Y N 10 2BC CAI CAV DOUB Y N 11 2BC CAV CAQ SING N N 12 2BC CAQ OAA DOUB N N 13 2BC CAQ NAP SING N N 14 2BC NAP NAO SING N N 15 2BC NAO CAF DOUB N N 16 2BC CAF CAU SING N N 17 2BC CAU CAM DOUB Y N 18 2BC CAU CAT SING Y N 19 2BC CAM CAR SING Y N 20 2BC CAR BRAD SING N N 21 2BC CAR CAS DOUB Y N 22 2BC CAS OAB SING N N 23 2BC CAS CAW SING Y E 24 2BC CAW BRAE SING N N 25 2BC CAW CAT DOUB Y N 26 2BC CAT OAC SING N N 27 2BC CAN HAN SING N N 28 2BC CAK HAK SING N N 29 2BC CAH HAH SING N N 30 2BC CAG HAG SING N N 31 2BC CAJ HAJ SING N N 32 2BC CAL HAL SING N N 33 2BC CAI HAI SING N N 34 2BC NAP HNAP SING N N 35 2BC CAF HAF SING N N 36 2BC CAM HAM SING N N 37 2BC OAB HOAB SING N N 38 2BC OAC HOAC SING N N 39 # 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 2BC SMILES ACDLabs 10.04 "Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c3cc2ccccc2cc3" 2BC SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c(O)c1Br" 2BC SMILES CACTVS 3.341 "Oc1c(Br)cc(C=NNC(=O)c2ccc3ccccc3c2)c(O)c1Br" 2BC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C(=O)N/N=C/c3cc(c(c(c3O)Br)O)Br" 2BC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C(=O)NN=Cc3cc(c(c(c3O)Br)O)Br" 2BC InChI InChI 1.03 "InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+" 2BC InChIKey InChI 1.03 LVLHTGJPIBVDTM-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 2BC "SYSTEMATIC NAME" ACDLabs 10.04 "N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide" 2BC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3,5-dibromo-2,4-dihydroxy-phenyl)methylideneamino]naphthalene-2-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 2BC "Create component" 2008-07-16 PDBJ 2BC "Modify aromatic_flag" 2011-06-04 RCSB 2BC "Modify descriptor" 2011-06-04 RCSB #