data_BRN # _chem_comp.id BRN _chem_comp.name BERENIL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C14 H15 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 281.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D63 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BRN C1 C1 C 0 1 Y N N 7.929 24.390 71.662 -1.046 -0.000 2.373 C1 BRN 1 BRN C2 C2 C 0 1 Y N N 7.449 25.373 70.790 -1.734 -0.001 3.582 C2 BRN 2 BRN C3 C3 C 0 1 Y N N 8.190 25.714 69.683 -1.039 -0.001 4.771 C3 BRN 3 BRN C4 C4 C 0 1 Y N N 9.390 25.101 69.404 0.356 -0.000 4.762 C4 BRN 4 BRN C5 C5 C 0 1 Y N N 9.846 24.122 70.282 1.044 0.004 3.547 C5 BRN 5 BRN C6 C6 C 0 1 Y N N 9.129 23.765 71.414 0.345 -0.000 2.361 C6 BRN 6 BRN C7 C7 C 0 1 N N N 10.125 25.458 68.291 1.105 -0.000 6.037 C7 BRN 7 BRN NA NA N 0 1 N N N 11.118 24.626 67.822 0.462 0.000 7.171 NA BRN 8 BRN NB NB N 0 1 N N N 9.959 26.725 67.757 2.484 -0.000 6.027 NB BRN 9 BRN N1 N1 N 0 1 N N N 7.138 24.078 72.774 -1.752 -0.000 1.171 N1 BRN 10 BRN N N N 0 1 N N N 7.631 23.326 73.770 -1.060 -0.000 -0.046 N BRN 11 BRN "N1'" "N1'" N 0 1 N N N 6.722 22.693 74.401 -1.713 0.000 -1.159 "N1'" BRN 12 BRN "C1'" "C1'" C 0 1 Y N N 7.298 21.929 75.468 -1.037 0.000 -2.350 "C1'" BRN 13 BRN "C2'" "C2'" C 0 1 Y N N 8.644 21.605 75.592 -1.745 0.000 -3.555 "C2'" BRN 14 BRN "C3'" "C3'" C 0 1 Y N N 9.063 20.894 76.685 -1.065 0.000 -4.751 "C3'" BRN 15 BRN "C4'" "C4'" C 0 1 Y N N 8.161 20.467 77.648 0.330 -0.000 -4.761 "C4'" BRN 16 BRN "C5'" "C5'" C 0 1 Y N N 6.830 20.792 77.524 1.038 -0.001 -3.557 "C5'" BRN 17 BRN "C6'" "C6'" C 0 1 Y N N 6.389 21.531 76.431 0.359 0.005 -2.360 "C6'" BRN 18 BRN "C7'" "C7'" C 0 1 N N N 8.570 19.732 78.735 1.060 -0.000 -6.048 "C7'" BRN 19 BRN "NA'" "NA'" N 0 1 N N N 9.923 19.578 78.988 0.401 -0.000 -7.171 "NA'" BRN 20 BRN "NB'" "NB'" N 0 1 N N N 7.658 18.920 79.398 2.439 -0.001 -6.058 "NB'" BRN 21 BRN H2 H2 H 0 1 N N N 6.486 25.879 70.975 -2.814 -0.001 3.588 H2 BRN 22 BRN H3 H3 H 0 1 N N N 7.813 26.496 69.003 -1.573 -0.001 5.710 H3 BRN 23 BRN H5 H5 H 0 1 N N N 10.803 23.614 70.074 2.124 0.004 3.538 H5 BRN 24 BRN H6 H6 H 0 1 N N N 9.507 22.995 72.107 0.876 -0.001 1.421 H6 BRN 25 BRN HA HA H 0 1 N N N 10.952 23.681 68.169 -0.507 -0.000 7.178 HA BRN 26 BRN HB1 1HB H 0 1 N N N 10.502 26.988 66.934 2.975 0.000 6.864 HB1 BRN 27 BRN HB2 2HB H 0 1 N N N 10.118 27.414 68.491 2.962 -0.004 5.184 HB2 BRN 28 BRN HN1 HN1 H 0 1 N N N 6.276 23.644 72.442 -2.722 -0.000 1.178 HN1 BRN 29 BRN "H2'" "H2'" H 0 1 N N N 9.376 21.910 74.826 -2.825 0.000 -3.547 "H2'" BRN 30 BRN "H3'" "H3'" H 0 1 N N N 10.136 20.663 76.790 -1.612 0.001 -5.683 "H3'" BRN 31 BRN "H5'" "H5'" H 0 1 N N N 6.118 20.460 78.298 2.118 -0.002 -3.565 "H5'" BRN 32 BRN "H6'" "H6'" H 0 1 N N N 5.324 21.800 76.328 0.906 0.005 -1.429 "H6'" BRN 33 BRN "HA'" "HA'" H 0 1 N N N 10.323 18.658 78.801 0.879 -0.000 -8.015 "HA'" BRN 34 BRN "HB'1" "1HB'" H 0 0 N N N 7.961 18.374 80.204 2.918 -0.001 -6.901 "HB'1" BRN 35 BRN "HB'2" "2HB'" H 0 0 N N N 7.233 18.287 78.719 2.930 -0.001 -5.221 "HB'2" BRN 36 # # 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 BRN C1 C2 DOUB Y N 1 BRN C1 C6 SING Y N 2 BRN C1 N1 SING N N 3 BRN C2 C3 SING Y N 4 BRN C2 H2 SING N N 5 BRN C3 C4 DOUB Y N 6 BRN C3 H3 SING N N 7 BRN C4 C5 SING Y N 8 BRN C4 C7 SING N N 9 BRN C5 C6 DOUB Y N 10 BRN C5 H5 SING N N 11 BRN C6 H6 SING N N 12 BRN C7 NA DOUB N N 13 BRN C7 NB SING N N 14 BRN NA HA SING N N 15 BRN NB HB1 SING N N 16 BRN NB HB2 SING N N 17 BRN N1 N SING N N 18 BRN N1 HN1 SING N N 19 BRN N "N1'" DOUB N E 20 BRN "N1'" "C1'" SING N N 21 BRN "C1'" "C2'" DOUB Y N 22 BRN "C1'" "C6'" SING Y N 23 BRN "C2'" "C3'" SING Y N 24 BRN "C2'" "H2'" SING N N 25 BRN "C3'" "C4'" DOUB Y N 26 BRN "C3'" "H3'" SING N N 27 BRN "C4'" "C5'" SING Y N 28 BRN "C4'" "C7'" SING N N 29 BRN "C5'" "C6'" DOUB Y N 30 BRN "C5'" "H5'" SING N N 31 BRN "C6'" "H6'" SING N N 32 BRN "C7'" "NA'" DOUB N N 33 BRN "C7'" "NB'" SING N N 34 BRN "NA'" "HA'" SING N N 35 BRN "NB'" "HB'1" SING N N 36 BRN "NB'" "HB'2" SING N N 37 # # 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 BRN SMILES ACDLabs 10.04 "N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2" BRN SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1" BRN SMILES CACTVS 3.341 "NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1" BRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N" BRN SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N" BRN InChI InChI 1.03 "InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)" BRN InChIKey InChI 1.03 XNYZHCFCZNMTFY-UHFFFAOYSA-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 BRN "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide" BRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazinyl]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 BRN "Create component" 1999-07-08 EBI BRN "Modify descriptor" 2011-06-04 RCSB BRN "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BRN "DIMINAZINE ACETURATE" ? ? 2 BRN "1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE" ? ? ##