data_B2M # _chem_comp.id B2M _chem_comp.name "6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 Br Cl2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-20 _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 453.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2M _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 3DHO _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 B2M CAA CAA C 0 1 N N N 31.766 76.870 44.853 0.113 4.003 -0.972 CAA B2M 1 B2M CAR CAR C 0 1 Y N N 31.289 75.478 44.426 -0.809 2.837 -0.721 CAR B2M 2 B2M CAK CAK C 0 1 Y N N 32.144 74.380 44.494 -0.261 1.584 -0.465 CAK B2M 3 B2M NAO NAO N 0 1 Y N N 30.031 75.323 43.982 -2.105 3.034 -0.744 NAO B2M 4 B2M CAY CAY C 0 1 Y N N 29.561 74.123 43.585 -2.972 2.042 -0.529 CAY B2M 5 B2M CAI CAI C 0 1 Y N N 28.234 74.036 43.137 -4.360 2.275 -0.559 CAI B2M 6 B2M CAH CAH C 0 1 Y N N 27.726 72.805 42.725 -5.221 1.246 -0.336 CAH B2M 7 B2M CAT CAT C 0 1 Y N N 28.549 71.679 42.773 -4.753 -0.042 -0.078 CAT B2M 8 B2M BRAF BRAF BR 0 0 N N N 27.904 69.983 42.256 -5.987 -1.442 0.225 BRAF B2M 9 B2M CAM CAM C 0 1 Y N N 29.859 71.769 43.224 -3.415 -0.304 -0.041 CAM B2M 10 B2M CAZ CAZ C 0 1 Y N N 30.384 72.993 43.633 -2.500 0.732 -0.266 CAZ B2M 11 B2M CAX CAX C 0 1 Y N N 31.701 73.107 44.114 -1.101 0.502 -0.231 CAX B2M 12 B2M CAQ CAQ C 0 1 N N N 32.747 71.961 44.183 -0.555 -0.844 0.044 CAQ B2M 13 B2M OAB OAB O 0 1 N N N 33.510 71.848 45.144 -1.303 -1.752 0.350 OAB B2M 14 B2M NAP NAP N 0 1 N N N 32.817 71.180 43.101 0.772 -1.064 -0.044 NAP B2M 15 B2M NAN NAN N 0 1 N N N 33.629 70.254 42.998 1.279 -2.360 0.114 NAN B2M 16 B2M CAG CAG C 0 1 N N N 33.721 69.477 41.917 2.562 -2.556 0.144 CAG B2M 17 B2M CAW CAW C 0 1 Y N N 32.876 69.486 40.793 3.481 -1.407 0.234 CAW B2M 18 B2M CAL CAL C 0 1 Y N N 32.698 68.233 40.217 3.064 -0.221 0.842 CAL B2M 19 B2M CAS CAS C 0 1 Y N N 31.845 68.035 39.134 3.930 0.851 0.924 CAS B2M 20 B2M CLAD CLAD CL 0 0 N N N 31.754 66.437 38.508 3.410 2.326 1.679 CLAD B2M 21 B2M CAJ CAJ C 0 1 Y N N 31.151 69.114 38.599 5.211 0.755 0.406 CAJ B2M 22 B2M CAU CAU C 0 1 Y N N 31.292 70.393 39.161 5.635 -0.414 -0.198 CAU B2M 23 B2M CLAE CLAE CL 0 0 N N N 30.399 71.723 38.450 7.243 -0.523 -0.843 CLAE B2M 24 B2M CAV CAV C 0 1 Y N N 32.152 70.570 40.270 4.780 -1.502 -0.284 CAV B2M 25 B2M OAC OAC O 0 1 N N N 32.305 71.808 40.821 5.198 -2.653 -0.872 OAC B2M 26 B2M HAA HAA H 0 1 N N N 31.880 76.900 45.947 0.326 4.074 -2.039 HAA B2M 27 B2M HAAA HAAA H 0 0 N N N 32.734 77.088 44.377 -0.364 4.923 -0.634 HAAA B2M 28 B2M HAAB HAAB H 0 0 N N N 31.026 77.622 44.542 1.043 3.854 -0.425 HAAB B2M 29 B2M HAK HAK H 0 1 N N N 33.158 74.512 44.843 0.811 1.453 -0.448 HAK B2M 30 B2M HAI HAI H 0 1 N N N 27.610 74.917 43.112 -4.739 3.266 -0.757 HAI B2M 31 B2M HAH HAH H 0 1 N N N 26.708 72.724 42.373 -6.286 1.429 -0.360 HAH B2M 32 B2M HAM HAM H 0 1 N N N 30.476 70.883 43.258 -3.063 -1.305 0.161 HAM B2M 33 B2M HNAP HNAP H 0 0 N N N 32.187 71.352 42.344 1.376 -0.324 -0.216 HNAP B2M 34 B2M HAG HAG H 0 1 N N N 34.532 68.764 41.904 2.956 -3.561 0.102 HAG B2M 35 B2M HAL HAL H 0 1 N N N 33.237 67.389 40.621 2.066 -0.142 1.247 HAL B2M 36 B2M HAJ HAJ H 0 1 N N N 30.501 68.968 37.749 5.882 1.599 0.475 HAJ B2M 37 B2M HOAC HOAC H 0 0 N N N 32.341 71.732 41.767 5.098 -2.662 -1.834 HOAC B2M 38 # 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 B2M CAA CAR SING N N 1 B2M CAR CAK DOUB Y N 2 B2M CAR NAO SING Y N 3 B2M CAK CAX SING Y N 4 B2M NAO CAY DOUB Y N 5 B2M CAY CAI SING Y N 6 B2M CAY CAZ SING Y N 7 B2M CAI CAH DOUB Y N 8 B2M CAH CAT SING Y N 9 B2M CAT BRAF SING N N 10 B2M CAT CAM DOUB Y N 11 B2M CAM CAZ SING Y N 12 B2M CAZ CAX DOUB Y N 13 B2M CAX CAQ SING N N 14 B2M CAQ OAB DOUB N N 15 B2M CAQ NAP SING N N 16 B2M NAP NAN SING N N 17 B2M NAN CAG DOUB N N 18 B2M CAG CAW SING N N 19 B2M CAW CAL DOUB Y N 20 B2M CAW CAV SING Y N 21 B2M CAL CAS SING Y N 22 B2M CAS CLAD SING N N 23 B2M CAS CAJ DOUB Y N 24 B2M CAJ CAU SING Y N 25 B2M CAU CLAE SING N Z 26 B2M CAU CAV DOUB Y N 27 B2M CAV OAC SING N N 28 B2M CAA HAA SING N N 29 B2M CAA HAAA SING N N 30 B2M CAA HAAB SING N N 31 B2M CAK HAK SING N N 32 B2M CAI HAI SING N N 33 B2M CAH HAH SING N N 34 B2M CAM HAM SING N N 35 B2M NAP HNAP SING N N 36 B2M CAG HAG SING N N 37 B2M CAL HAL SING N N 38 B2M CAJ HAJ SING N N 39 B2M OAC HOAC SING N N 40 # 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 B2M SMILES ACDLabs 10.04 "Clc1cc(c(O)c(Cl)c1)\C=N/NC(=O)c2c3cc(Br)ccc3nc(c2)C" B2M SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C(=O)N\N=C/c2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3n1" B2M SMILES CACTVS 3.341 "Cc1cc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3n1" B2M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c2cc(ccc2n1)Br)C(=O)N/N=C\c3cc(cc(c3O)Cl)Cl" B2M SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c2cc(ccc2n1)Br)C(=O)NN=Cc3cc(cc(c3O)Cl)Cl" B2M InChI InChI 1.03 "InChI=1S/C18H12BrCl2N3O2/c1-9-4-14(13-6-11(19)2-3-16(13)23-9)18(26)24-22-8-10-5-12(20)7-15(21)17(10)25/h2-8,25H,1H3,(H,24,26)/b22-8-" B2M InChIKey InChI 1.03 JOLMQMRBSITJES-UYOCIXKTSA-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 B2M "SYSTEMATIC NAME" ACDLabs 10.04 "6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide" B2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-bromo-N-[(3,5-dichloro-2-hydroxy-phenyl)methylideneamino]-2-methyl-quinoline-4-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 B2M "Create component" 2008-06-20 RCSB B2M "Modify aromatic_flag" 2011-06-04 RCSB B2M "Modify descriptor" 2011-06-04 RCSB #