data_BAI # _chem_comp.id BAI _chem_comp.name "(5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HEMI-BABIM _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-02 _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 290.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BAI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BAI C1 C1 C 0 1 Y N N 45.574 19.374 53.239 2.008 -0.479 0.605 C1 BAI 1 BAI C2 C2 C 0 1 Y N N 45.104 19.154 51.887 0.638 -0.311 0.823 C2 BAI 2 BAI C3 C3 C 0 1 Y N N 44.780 20.221 51.026 0.072 -0.534 2.083 C3 BAI 3 BAI C4 C4 C 0 1 Y N N 44.937 21.485 51.550 0.940 -0.931 3.100 C4 BAI 4 BAI C5 C5 C 0 1 Y N N 45.369 21.726 52.801 2.308 -1.107 2.913 C5 BAI 5 BAI C6 C6 C 0 1 Y N N 45.701 20.722 53.685 2.860 -0.878 1.642 C6 BAI 6 BAI C7 C7 C 0 1 N N N 45.896 18.319 54.100 2.556 -0.236 -0.712 C7 BAI 7 BAI C8 C8 C 0 1 Y N N 45.034 23.553 51.932 1.945 -1.563 4.967 C8 BAI 8 BAI C9 C9 C 0 1 N N N 44.946 25.101 51.713 2.068 -1.938 6.388 C9 BAI 9 BAI N1 N1 N 0 1 N N N 46.663 18.556 55.120 2.015 0.660 -1.556 N1 BAI 10 BAI N2 N2 N 0 1 N N N 45.434 17.119 53.851 3.585 -0.874 -1.115 N2 BAI 11 BAI N3 N3 N 0 1 Y N N 44.731 22.649 51.025 0.736 -1.230 4.423 N3 BAI 12 BAI N4 N4 N 0 1 Y N N 45.446 23.017 53.080 2.915 -1.500 4.084 N4 BAI 13 BAI "C1'" "C1'" C 0 1 Y N N 39.358 26.873 51.496 3.550 2.564 10.011 "C1'" BAI 14 BAI "C2'" "C2'" C 0 1 Y N N 39.597 26.988 50.097 2.166 2.703 10.145 "C2'" BAI 15 BAI "C3'" "C3'" C 0 1 Y N N 40.861 26.678 49.563 1.283 1.854 9.470 "C3'" BAI 16 BAI "C4'" "C4'" C 0 1 Y N N 41.810 26.269 50.479 1.852 0.868 8.663 "C4'" BAI 17 BAI "C5'" "C5'" C 0 1 Y N N 41.583 26.162 51.799 3.226 0.704 8.510 "C5'" BAI 18 BAI "C6'" "C6'" C 0 1 Y N N 40.371 26.452 52.378 4.099 1.567 9.195 "C6'" BAI 19 BAI "C8'" "C8'" C 0 1 Y N N 43.511 25.605 51.487 2.336 -0.771 7.328 "C8'" BAI 20 BAI "N3'" "N3'" N 0 1 Y N N 43.036 25.919 50.311 1.302 -0.112 7.878 "N3'" BAI 21 BAI "N4'" "N4'" N 0 1 Y N N 42.634 25.746 52.465 3.502 -0.341 7.659 "N4'" BAI 22 BAI H2 H2 H 0 1 N N N 44.999 18.141 51.528 -0.009 -0.000 0.006 H2 BAI 23 BAI H3 H3 H 0 1 N N N 44.430 20.058 50.017 -0.991 -0.403 2.255 H3 BAI 24 BAI H6 H6 H 0 1 N N N 46.046 20.949 54.683 3.924 -1.011 1.470 H6 BAI 25 BAI H91 1H9 H 0 1 N N N 45.522 25.336 50.806 2.869 -2.692 6.539 H91 BAI 26 BAI H92 2H9 H 0 1 N N N 45.347 25.598 52.609 1.160 -2.467 6.746 H92 BAI 27 BAI HH11 1HH1 H 0 0 N N N 47.053 19.448 55.350 1.207 1.205 -1.276 HH11 BAI 28 BAI HH12 2HH1 H 0 0 N N N 46.806 17.715 55.642 2.400 0.830 -2.479 HH12 BAI 29 BAI HH21 1HH2 H 0 0 N N N 46.200 16.490 53.718 3.897 -0.631 -2.065 HH21 BAI 30 BAI HN3 HN3 H 0 1 N N N 44.401 22.829 50.098 -0.152 -1.206 4.908 HN3 BAI 31 BAI "H1'" "H1'" H 0 1 N N N 38.381 27.113 51.888 4.211 3.239 10.548 "H1'" BAI 32 BAI "H2'" "H2'" H 0 1 N N N 38.803 27.315 49.442 1.768 3.486 10.785 "H2'" BAI 33 BAI "H3'" "H3'" H 0 1 N N N 41.075 26.755 48.507 0.209 1.960 9.572 "H3'" BAI 34 BAI "H6'" "H6'" H 0 1 N N N 40.206 26.363 53.442 5.175 1.466 9.097 "H6'" BAI 35 BAI "HN3'" "'HN3" H 0 0 N N N 43.532 25.892 49.443 0.314 -0.287 7.751 "HN3'" BAI 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 BAI C1 C2 SING Y N 1 BAI C1 C6 DOUB Y N 2 BAI C1 C7 SING N N 3 BAI C2 C3 DOUB Y N 4 BAI C2 H2 SING N N 5 BAI C3 C4 SING Y N 6 BAI C3 H3 SING N N 7 BAI C4 C5 DOUB Y N 8 BAI C4 N3 SING Y N 9 BAI C5 C6 SING Y N 10 BAI C5 N4 SING Y N 11 BAI C6 H6 SING N N 12 BAI C7 N1 SING N N 13 BAI C7 N2 DOUB N E 14 BAI C8 C9 SING N N 15 BAI C8 N3 SING Y N 16 BAI C8 N4 DOUB Y N 17 BAI C9 "C8'" SING N N 18 BAI C9 H91 SING N N 19 BAI C9 H92 SING N N 20 BAI N1 HH11 SING N N 21 BAI N1 HH12 SING N N 22 BAI N2 HH21 SING N N 23 BAI N3 HN3 SING N N 24 BAI "C1'" "C2'" SING Y N 25 BAI "C1'" "C6'" DOUB Y N 26 BAI "C1'" "H1'" SING N N 27 BAI "C2'" "C3'" DOUB Y N 28 BAI "C2'" "H2'" SING N N 29 BAI "C3'" "C4'" SING Y N 30 BAI "C3'" "H3'" SING N N 31 BAI "C4'" "C5'" DOUB Y N 32 BAI "C4'" "N3'" SING Y N 33 BAI "C5'" "C6'" SING Y N 34 BAI "C5'" "N4'" SING Y N 35 BAI "C6'" "H6'" SING N N 36 BAI "C8'" "N3'" SING Y N 37 BAI "C8'" "N4'" DOUB Y N 38 BAI "N3'" "HN3'" 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 BAI SMILES ACDLabs 10.04 "[N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4)N" BAI SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1" BAI SMILES CACTVS 3.341 "NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1" BAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N" BAI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N" BAI InChI InChI 1.03 "InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)" BAI InChIKey InChI 1.03 KKJYVDXDZURHMA-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 BAI "SYSTEMATIC NAME" ACDLabs 10.04 "2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide" BAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BAI "Create component" 1999-08-02 RCSB BAI "Modify descriptor" 2011-06-04 RCSB BAI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BAI _pdbx_chem_comp_synonyms.name HEMI-BABIM _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##