data_MBC # _chem_comp.id MBC _chem_comp.name "2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DB 293" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-18 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 344.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBC _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 ? _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 MBC C1 C1 C 0 1 Y N N 6.395 23.731 8.059 1.841 -2.236 8.523 C1 MBC 1 MBC C2 C2 C 0 1 Y N N 5.920 22.999 9.183 1.242 -1.676 7.369 C2 MBC 2 MBC C3 C3 C 0 1 Y N N 6.985 22.241 9.595 2.105 -1.928 6.324 C3 MBC 3 MBC O4 O4 O 0 1 Y N N 8.051 22.478 8.817 3.197 -2.610 6.770 O4 MBC 4 MBC C5 C5 C 0 1 Y N N 7.704 23.384 7.878 3.028 -2.792 8.106 C5 MBC 5 MBC C6 C6 C 0 1 Y N N 8.603 23.865 6.851 4.085 -3.500 8.769 C6 MBC 6 MBC C7 C7 C 0 1 Y N N 6.983 21.332 10.728 1.945 -1.563 4.967 C7 MBC 7 MBC C8 C8 C 0 1 Y N N 8.204 24.840 5.956 4.015 -3.744 10.144 C8 MBC 8 MBC C9 C9 C 0 1 Y N N 9.106 25.269 4.975 5.043 -4.431 10.790 C9 MBC 9 MBC C10 C10 C 0 1 Y N N 10.375 24.723 4.896 6.146 -4.878 10.063 C10 MBC 10 MBC C11 C11 C 0 1 Y N N 10.774 23.741 5.788 6.222 -4.638 8.691 C11 MBC 11 MBC C12 C12 C 0 1 Y N N 9.880 23.311 6.765 5.194 -3.951 8.046 C12 MBC 12 MBC N13 N13 N 0 1 Y N N 5.960 20.883 11.395 2.863 -1.863 4.000 N13 MBC 13 MBC C14 C14 C 0 1 Y N N 6.442 20.061 12.376 2.395 -1.368 2.810 C14 MBC 14 MBC C15 C15 C 0 1 Y N N 7.831 20.029 12.278 1.178 -0.777 3.136 C15 MBC 15 MBC N16 N16 N 0 1 Y N N 8.157 20.839 11.230 0.915 -0.908 4.480 N16 MBC 16 MBC C17 C17 C 0 1 Y N N 8.615 19.279 13.143 0.423 -0.162 2.123 C17 MBC 17 MBC C18 C18 C 0 1 Y N N 7.981 18.534 14.136 0.926 -0.168 0.816 C18 MBC 18 MBC C19 C19 C 0 1 Y N N 6.598 18.556 14.243 2.151 -0.770 0.520 C19 MBC 19 MBC C20 C20 C 0 1 Y N N 5.824 19.315 13.370 2.916 -1.387 1.516 C20 MBC 20 MBC C21 C21 C 0 1 N N N 8.783 17.746 15.043 0.159 0.461 -0.248 C21 MBC 21 MBC C22 C22 C 0 1 N N N 11.294 25.178 3.876 7.218 -5.595 10.736 C22 MBC 22 MBC N23 N23 N 0 1 N N N 11.300 26.464 3.475 8.240 -5.999 10.010 N23 MBC 23 MBC N24 N24 N 0 1 N N N 12.140 24.285 3.333 7.239 -5.886 12.095 N24 MBC 24 MBC N25 N25 N 0 1 N N N 8.277 16.660 15.649 -0.991 1.018 0.069 N25 MBC 25 MBC N26 N26 N 0 1 N N N 10.058 18.126 15.299 0.557 0.514 -1.579 N26 MBC 26 MBC H1 H1 H 0 1 N N N 5.828 24.429 7.462 1.451 -2.232 9.531 H1 MBC 27 MBC H2 H2 H 0 1 N N N 4.932 23.033 9.618 0.297 -1.154 7.312 H2 MBC 28 MBC H8 H8 H 0 1 N N N 7.212 25.264 6.013 3.161 -3.402 10.724 H8 MBC 29 MBC H9 H9 H 0 1 N N N 8.808 26.034 4.273 4.974 -4.612 11.860 H9 MBC 30 MBC H11 H11 H 0 1 N N N 11.765 23.315 5.726 7.078 -4.981 8.116 H11 MBC 31 MBC H12 H12 H 0 1 N N N 10.178 22.542 7.462 5.269 -3.769 6.977 H12 MBC 32 MBC HN13 HN13 H 0 0 N N N 4.999 21.099 11.222 3.734 -2.361 4.133 HN13 MBC 33 MBC H17 H17 H 0 1 N N N 9.691 19.273 13.049 -0.531 0.304 2.354 H17 MBC 34 MBC H19 H19 H 0 1 N N N 6.115 17.976 15.015 2.528 -0.767 -0.501 H19 MBC 35 MBC H20 H20 H 0 1 N N N 4.748 19.323 13.466 3.867 -1.856 1.290 H20 MBC 36 MBC HN23 HN23 H 0 0 N N N 10.613 26.988 3.978 8.099 -5.722 9.032 HN23 MBC 37 MBC H241 1H24 H 0 0 N N N 12.714 24.725 2.643 8.009 -6.393 12.518 H241 MBC 38 MBC H242 2H24 H 0 0 N N N 12.188 23.318 3.584 6.496 -5.596 12.720 H242 MBC 39 MBC HN25 HN25 H 0 0 N N N 7.331 16.538 15.350 -1.161 0.908 1.074 HN25 MBC 40 MBC H261 1H26 H 0 0 N N N 10.463 17.475 15.941 -0.016 0.961 -2.286 H261 MBC 41 MBC H262 2H26 H 0 0 N N N 10.517 18.925 14.911 1.435 0.120 -1.895 H262 MBC 42 # # 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 MBC C1 C5 DOUB Y N 1 MBC C1 C2 SING Y N 2 MBC C1 H1 SING N N 3 MBC C2 C3 DOUB Y N 4 MBC C2 H2 SING N N 5 MBC C3 O4 SING Y N 6 MBC C3 C7 SING Y N 7 MBC O4 C5 SING Y N 8 MBC C5 C6 SING Y N 9 MBC C6 C8 DOUB Y N 10 MBC C6 C12 SING Y N 11 MBC C7 N16 DOUB Y N 12 MBC C7 N13 SING Y N 13 MBC C8 C9 SING Y N 14 MBC C8 H8 SING N N 15 MBC C9 C10 DOUB Y N 16 MBC C9 H9 SING N N 17 MBC C10 C22 SING N N 18 MBC C10 C11 SING Y N 19 MBC C11 C12 DOUB Y N 20 MBC C11 H11 SING N N 21 MBC C12 H12 SING N N 22 MBC N13 C14 SING Y N 23 MBC N13 HN13 SING N N 24 MBC C14 C15 DOUB Y N 25 MBC C14 C20 SING Y N 26 MBC C15 N16 SING Y N 27 MBC C15 C17 SING Y N 28 MBC C17 C18 DOUB Y N 29 MBC C17 H17 SING N N 30 MBC C18 C19 SING Y N 31 MBC C18 C21 SING N N 32 MBC C19 C20 DOUB Y N 33 MBC C19 H19 SING N N 34 MBC C20 H20 SING N N 35 MBC C21 N26 SING N N 36 MBC C21 N25 DOUB N E 37 MBC C22 N24 SING N N 38 MBC C22 N23 DOUB N E 39 MBC N23 HN23 SING N N 40 MBC N24 H241 SING N N 41 MBC N24 H242 SING N N 42 MBC N25 HN25 SING N N 43 MBC N26 H261 SING N N 44 MBC N26 H262 SING N N 45 # # 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 MBC SMILES ACDLabs 10.04 "n2c1c(ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[N@H])N)cc4" MBC SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N" MBC SMILES CACTVS 3.341 "NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N" MBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)/C(=N\[H])/N)/N" MBC SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N" MBC InChI InChI 1.03 "InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)" MBC InChIKey InChI 1.03 LXJNJISEUJIGFP-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 MBC "SYSTEMATIC NAME" ACDLabs 10.04 "2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide" MBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[5-(4-carbamimidoylphenyl)furan-2-yl]-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 MBC "Create component" 2006-08-18 RCSB MBC "Modify aromatic_flag" 2011-06-04 RCSB MBC "Modify descriptor" 2011-06-04 RCSB MBC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MBC _pdbx_chem_comp_synonyms.name "DB 293" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##