data_BR6 # _chem_comp.id BR6 _chem_comp.name "(E)-4-((4-bromophenylimino)methyl)benzimidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-13 _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 302.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BR6 _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 3A8B _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 BR6 BR BR BR 0 0 N N N 3.027 -21.359 10.272 -5.655 0.130 -0.030 BR BR6 1 BR6 C1 C1 C 0 1 Y N N 2.132 -20.173 11.454 -3.776 -0.077 0.024 C1 BR6 2 BR6 N1 N1 N 0 1 N N N 0.253 -17.520 14.086 0.336 -0.529 0.144 N1 BR6 3 BR6 C2 C2 C 0 1 Y N N 0.744 -20.031 11.386 -3.188 -1.189 -0.555 C2 BR6 4 BR6 N2 N2 N 0 1 N N N -1.757 -12.112 18.374 7.620 0.926 -0.251 N2 BR6 5 BR6 C3 C3 C 0 1 Y N N 0.093 -19.148 12.254 -1.818 -1.346 -0.518 C3 BR6 6 BR6 N3 N3 N 0 1 N N N -2.719 -13.936 19.287 7.319 -1.299 0.340 N3 BR6 7 BR6 C4 C4 C 0 1 Y N N 2.873 -19.451 12.390 -2.994 0.887 0.638 C4 BR6 8 BR6 C5 C5 C 0 1 Y N N 2.227 -18.570 13.252 -1.623 0.743 0.682 C5 BR6 9 BR6 C6 C6 C 0 1 Y N N 0.840 -18.424 13.188 -1.023 -0.380 0.104 C6 BR6 10 BR6 C7 C7 C 0 1 N N N -0.553 -16.590 13.771 1.110 0.481 -0.130 C7 BR6 11 BR6 C8 C8 C 0 1 Y N N -0.971 -15.771 14.925 2.573 0.320 -0.088 C8 BR6 12 BR6 C9 C9 C 0 1 Y N N -1.573 -16.376 16.024 3.132 -0.919 0.241 C9 BR6 13 BR6 C10 C10 C 0 1 Y N N -1.942 -15.617 17.137 4.499 -1.068 0.280 C10 BR6 14 BR6 C11 C11 C 0 1 Y N N -1.702 -14.241 17.138 5.329 0.017 -0.008 C11 BR6 15 BR6 C12 C12 C 0 1 N N N -2.094 -13.408 18.323 6.800 -0.145 0.034 C12 BR6 16 BR6 C13 C13 C 0 1 Y N N -1.086 -13.643 16.035 4.773 1.255 -0.337 C13 BR6 17 BR6 C14 C14 C 0 1 Y N N -0.718 -14.396 14.926 3.406 1.405 -0.382 C14 BR6 18 BR6 H2 H2 H 0 1 N N N 0.176 -20.601 10.666 -3.803 -1.935 -1.036 H2 BR6 19 BR6 HN2 HN2 H 0 1 N N N -2.000 -11.563 19.174 7.233 1.786 -0.479 HN2 BR6 20 BR6 HN2A HN2A H 0 0 N N N -1.263 -11.694 17.612 8.583 0.820 -0.223 HN2A BR6 21 BR6 H3 H3 H 0 1 N N N -0.979 -19.026 12.203 -1.360 -2.213 -0.970 H3 BR6 22 BR6 HN3 HN3 H 0 1 N N N -2.899 -13.281 20.021 8.283 -1.406 0.368 HN3 BR6 23 BR6 H4 H4 H 0 1 N N N 3.944 -19.575 12.445 -3.458 1.754 1.084 H4 BR6 24 BR6 H5 H5 H 0 1 N N N 2.798 -18.000 13.970 -1.014 1.495 1.161 H5 BR6 25 BR6 H7 H7 H 0 1 N N N -0.897 -16.417 12.762 0.680 1.438 -0.389 H7 BR6 26 BR6 H9 H9 H 0 1 N N N -1.756 -17.440 16.016 2.490 -1.758 0.465 H9 BR6 27 BR6 H10 H10 H 0 1 N N N -2.408 -16.090 17.989 4.931 -2.025 0.535 H10 BR6 28 BR6 H13 H13 H 0 1 N N N -0.893 -12.580 16.044 5.416 2.093 -0.560 H13 BR6 29 BR6 H14 H14 H 0 1 N N N -0.244 -13.926 14.077 2.976 2.362 -0.641 H14 BR6 30 # 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 BR6 BR C1 SING N N 1 BR6 C2 C1 DOUB Y N 2 BR6 C2 C3 SING Y N 3 BR6 C1 C4 SING Y N 4 BR6 C3 C6 DOUB Y N 5 BR6 C4 C5 DOUB Y N 6 BR6 C6 C5 SING Y N 7 BR6 C6 N1 SING N N 8 BR6 C7 N1 DOUB N N 9 BR6 C7 C8 SING N N 10 BR6 C8 C14 DOUB Y N 11 BR6 C8 C9 SING Y N 12 BR6 C14 C13 SING Y N 13 BR6 C9 C10 DOUB Y N 14 BR6 C13 C11 DOUB Y N 15 BR6 C10 C11 SING Y N 16 BR6 C11 C12 SING N N 17 BR6 C12 N2 SING N N 18 BR6 C12 N3 DOUB N N 19 BR6 C2 H2 SING N N 20 BR6 N2 HN2 SING N N 21 BR6 N2 HN2A SING N N 22 BR6 C3 H3 SING N N 23 BR6 N3 HN3 SING N N 24 BR6 C4 H4 SING N N 25 BR6 C5 H5 SING N N 26 BR6 C7 H7 SING N N 27 BR6 C9 H9 SING N N 28 BR6 C10 H10 SING N N 29 BR6 C13 H13 SING N N 30 BR6 C14 H14 SING N N 31 # 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 BR6 SMILES ACDLabs 11.02 "Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2" BR6 SMILES_CANONICAL CACTVS 3.352 "NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2" BR6 SMILES CACTVS 3.352 "NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2" BR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N" BR6 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N" BR6 InChI InChI 1.03 "InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+" BR6 InChIKey InChI 1.03 JQXAHUQWUIRBGQ-GIJQJNRQSA-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 BR6 "SYSTEMATIC NAME" ACDLabs 11.02 "4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide" BR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-(4-bromophenyl)iminomethyl]benzenecarboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BR6 "Create component" 2009-10-13 PDBJ BR6 "Modify aromatic_flag" 2011-06-04 RCSB BR6 "Modify descriptor" 2011-06-04 RCSB #