data_BMZ # _chem_comp.id BMZ _chem_comp.name "2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2001-01-25 _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 253.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BMZ _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 1GI1 _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 BMZ C1 C1 C 0 1 Y N N 29.421 15.002 17.037 3.319 -0.032 0.025 C1 BMZ 1 BMZ C2 C2 C 0 1 Y N N 28.893 15.818 18.096 3.192 -1.370 -0.370 C2 BMZ 2 BMZ C3 C3 C 0 1 Y N N 28.598 15.316 19.369 1.957 -1.935 -0.512 C3 BMZ 3 BMZ C4 C4 C 0 1 Y N N 28.827 13.978 19.553 0.813 -1.185 -0.267 C4 BMZ 4 BMZ C5 C5 C 0 1 Y N N 29.321 13.161 18.588 0.922 0.162 0.130 C5 BMZ 5 BMZ C6 C6 C 0 1 Y N N 29.635 13.628 17.321 2.186 0.733 0.280 C6 BMZ 6 BMZ C7 C7 C 0 1 N N N 29.680 15.565 15.754 4.662 0.566 0.176 C7 BMZ 7 BMZ N1 N1 N 0 1 N N N 30.401 14.894 14.873 4.786 1.839 0.551 N1 BMZ 8 BMZ N2 N2 N 1 1 N N N 29.205 16.753 15.462 5.749 -0.167 -0.063 N2 BMZ 9 BMZ N3 N3 N 0 1 Y N N 28.626 13.235 20.595 -0.537 -1.460 -0.323 N3 BMZ 10 BMZ N4 N4 N 0 1 Y N N 29.448 11.903 19.005 -0.338 0.635 0.294 N4 BMZ 11 BMZ C8 C8 C 0 1 Y N N 28.991 12.045 20.246 -1.201 -0.315 0.029 C8 BMZ 12 BMZ "C1'" "C1'" C 0 1 Y N N 28.867 10.988 21.172 -2.670 -0.172 0.099 "C1'" BMZ 13 BMZ "C2'" "C2'" C 0 1 Y N N 29.451 9.729 20.970 -3.452 -1.207 0.616 "C2'" BMZ 14 BMZ "C3'" "C3'" C 0 1 Y N N 29.291 8.693 21.890 -4.822 -1.067 0.679 "C3'" BMZ 15 BMZ "C4'" "C4'" C 0 1 Y N N 28.536 8.887 23.028 -5.427 0.095 0.232 "C4'" BMZ 16 BMZ "C5'" "C5'" C 0 1 Y N N 27.954 10.108 23.261 -4.664 1.126 -0.281 "C5'" BMZ 17 BMZ "C6'" "C6'" C 0 1 Y N N 28.110 11.146 22.351 -3.285 1.004 -0.347 "C6'" BMZ 18 BMZ "O6'" "O6'" O 0 1 N N N 27.498 12.331 22.667 -2.534 2.016 -0.851 "O6'" BMZ 19 BMZ HC2 HC2 H 0 1 N N N 28.744 16.872 17.928 4.076 -1.959 -0.562 HC2 BMZ 20 BMZ HC3 HC3 H 0 1 N N N 28.212 15.939 20.159 1.869 -2.967 -0.817 HC3 BMZ 21 BMZ HC6 HC6 H 0 1 N N N 30.023 12.959 16.567 2.284 1.763 0.589 HC6 BMZ 22 BMZ HH11 1HH1 H 0 0 N N N 30.794 13.996 15.116 3.995 2.372 0.724 HH11 BMZ 23 BMZ HH12 2HH1 H 0 0 N N N 30.568 15.196 13.933 5.668 2.231 0.650 HH12 BMZ 24 BMZ HH21 1HH2 H 0 0 N N N 28.679 17.258 16.165 6.630 0.226 0.036 HH21 BMZ 25 BMZ HH22 2HH2 H 0 0 N N N 29.348 17.211 14.596 5.659 -1.094 -0.332 HH22 BMZ 26 BMZ HN3 HN3 H 0 1 N N N 28.282 13.459 21.489 -0.942 -2.308 -0.566 HN3 BMZ 27 BMZ "HC2'" "HC2'" H 0 0 N N N 30.047 9.550 20.085 -2.984 -2.115 0.966 "HC2'" BMZ 28 BMZ "HC3'" "HC3'" H 0 0 N N N 29.756 7.732 21.706 -5.426 -1.868 1.079 "HC3'" BMZ 29 BMZ "HC4'" "HC4'" H 0 0 N N N 28.416 8.085 23.740 -6.501 0.196 0.285 "HC4'" BMZ 30 BMZ "HC5'" "HC5'" H 0 0 N N N 27.371 10.264 24.156 -5.142 2.030 -0.628 "HC5'" BMZ 31 BMZ HO6 HO6 H 0 1 N N N 27.356 12.374 23.605 -2.307 2.592 -0.109 HO6 BMZ 32 # 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 BMZ C1 C2 SING Y N 1 BMZ C1 C6 DOUB Y N 2 BMZ C1 C7 SING N N 3 BMZ C2 C3 DOUB Y N 4 BMZ C2 HC2 SING N N 5 BMZ C3 C4 SING Y N 6 BMZ C3 HC3 SING N N 7 BMZ C4 C5 DOUB Y N 8 BMZ C4 N3 SING Y N 9 BMZ C5 C6 SING Y N 10 BMZ C5 N4 SING Y N 11 BMZ C6 HC6 SING N N 12 BMZ C7 N1 SING N N 13 BMZ C7 N2 DOUB N N 14 BMZ N1 HH11 SING N N 15 BMZ N1 HH12 SING N N 16 BMZ N2 HH21 SING N N 17 BMZ N2 HH22 SING N N 18 BMZ N3 C8 SING Y N 19 BMZ N3 HN3 SING N N 20 BMZ N4 C8 DOUB Y N 21 BMZ C8 "C1'" SING Y N 22 BMZ "C1'" "C2'" DOUB Y N 23 BMZ "C1'" "C6'" SING Y N 24 BMZ "C2'" "C3'" SING Y N 25 BMZ "C2'" "HC2'" SING N N 26 BMZ "C3'" "C4'" DOUB Y N 27 BMZ "C3'" "HC3'" SING N N 28 BMZ "C4'" "C5'" SING Y N 29 BMZ "C4'" "HC4'" SING N N 30 BMZ "C5'" "C6'" DOUB Y N 31 BMZ "C5'" "HC5'" SING N N 32 BMZ "C6'" "O6'" SING N N 33 BMZ "O6'" HO6 SING N N 34 # 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 BMZ SMILES ACDLabs 10.04 "Oc3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N" BMZ SMILES_CANONICAL CACTVS 3.341 "NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3O" BMZ SMILES CACTVS 3.341 "NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3O" BMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O" BMZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O" BMZ InChI InChI 1.03 "InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1" BMZ InChIKey InChI 1.03 URJKRCBBKTXOHS-UHFFFAOYSA-O # 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 BMZ "SYSTEMATIC NAME" ACDLabs 10.04 "amino[2-(2-hydroxyphenyl)-1H-benzimidazol-5-yl]methaniminium" BMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[2-(2-hydroxyphenyl)-1H-benzimidazol-5-yl]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BMZ "Create component" 2001-01-25 EBI BMZ "Modify aromatic_flag" 2011-06-04 RCSB BMZ "Modify descriptor" 2011-06-04 RCSB #