data_ABO # _chem_comp.id ABO _chem_comp.name "4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-10 _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 356.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ABO _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 2C3K _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 ABO C18 C18 C 0 1 N N N 11.231 -0.125 15.182 -4.890 2.944 -1.218 C18 ABO 1 ABO O17 O17 O 0 1 N N N 11.893 -1.476 15.052 -5.944 2.146 -0.674 O17 ABO 2 ABO C12 C12 C 0 1 Y N N 11.187 -2.610 15.460 -5.368 1.015 -0.185 C12 ABO 3 ABO C11 C11 C 0 1 Y N N 9.957 -2.538 16.146 -4.000 0.837 -0.283 C11 ABO 4 ABO C13 C13 C 0 1 Y N N 11.724 -3.868 15.177 -6.155 0.038 0.419 C13 ABO 5 ABO O16 O16 O 0 1 N N N 12.917 -3.953 14.524 -7.500 0.212 0.514 O16 ABO 6 ABO C14 C14 C 0 1 Y N N 11.067 -5.041 15.566 -5.570 -1.119 0.913 C14 ABO 7 ABO C15 C15 C 0 1 Y N N 9.832 -4.962 16.247 -4.206 -1.300 0.818 C15 ABO 8 ABO C10 C10 C 0 1 Y N N 9.267 -3.709 16.536 -3.412 -0.323 0.219 C10 ABO 9 ABO C8 C8 C 0 1 Y N N 8.042 -3.607 17.198 -1.946 -0.517 0.116 C8 ABO 10 ABO C9 C9 C 0 1 Y N N 7.834 -2.515 18.084 -1.436 -1.771 -0.192 C9 ABO 11 ABO C7 C7 C 0 1 Y N N 7.032 -4.555 16.974 -1.083 0.563 0.335 C7 ABO 12 ABO C6 C6 C 0 1 Y N N 5.809 -4.426 17.651 0.267 0.399 0.243 C6 ABO 13 ABO C5 C5 C 0 1 Y N N 5.594 -3.358 18.535 0.799 -0.855 -0.071 C5 ABO 14 ABO C4 C4 C 0 1 Y N N 6.609 -2.411 18.752 -0.060 -1.948 -0.294 C4 ABO 15 ABO N3 N3 N 0 1 Y N N 6.123 -1.509 19.646 0.735 -3.030 -0.578 N3 ABO 16 ABO N1 N1 N 0 1 Y N N 4.944 -1.758 19.997 2.078 -2.640 -0.539 N1 ABO 17 ABO C2 C2 C 0 1 Y N N 4.547 -2.917 19.395 2.165 -1.363 -0.244 C2 ABO 18 ABO C19 C19 C 0 1 Y N N 3.270 -3.468 19.511 3.410 -0.581 -0.109 C19 ABO 19 ABO N21 N21 N 0 1 Y N N 2.807 -4.648 19.008 4.675 -1.080 -0.274 N21 ABO 20 ABO C22 C22 C 0 1 Y N N 1.483 -4.711 19.333 5.556 -0.036 -0.065 C22 ABO 21 ABO C27 C27 C 0 1 Y N N 0.521 -5.675 19.101 6.939 0.076 -0.093 C27 ABO 22 ABO C26 C26 C 0 1 Y N N -0.823 -5.519 19.517 7.535 1.292 0.167 C26 ABO 23 ABO C25 C25 C 0 1 Y N N -1.188 -4.338 20.221 6.761 2.407 0.457 C25 ABO 24 ABO C24 C24 C 0 1 Y N N -0.184 -3.342 20.474 5.389 2.316 0.490 C24 ABO 25 ABO C23 C23 C 0 1 Y N N 1.125 -3.539 20.015 4.767 1.091 0.228 C23 ABO 26 ABO N20 N20 N 0 1 Y N N 2.235 -2.787 20.117 3.471 0.696 0.181 N20 ABO 27 ABO H181 1H18 H 0 0 N N N 11.795 0.780 14.856 -5.306 3.866 -1.623 H181 ABO 28 ABO H182 2H18 H 0 0 N N N 10.901 0.015 16.238 -4.173 3.183 -0.432 H182 ABO 29 ABO H183 3H18 H 0 0 N N N 10.251 -0.150 14.651 -4.389 2.391 -2.012 H183 ABO 30 ABO H11 H11 H 0 1 N N N 9.526 -1.551 16.382 -3.387 1.596 -0.748 H11 ABO 31 ABO H16 H16 H 0 1 N N N 13.282 -4.809 14.332 -7.665 0.656 1.357 H16 ABO 32 ABO H14 H14 H 0 1 N N N 11.512 -6.025 15.341 -6.184 -1.877 1.376 H14 ABO 33 ABO H15 H15 H 0 1 N N N 9.311 -5.885 16.552 -3.752 -2.200 1.207 H15 ABO 34 ABO H9 H9 H 0 1 N N N 8.625 -1.763 18.242 -2.104 -2.602 -0.360 H9 ABO 35 ABO H7 H7 H 0 1 N N N 7.197 -5.392 16.274 -1.490 1.533 0.579 H7 ABO 36 ABO H6 H6 H 0 1 N N N 5.011 -5.170 17.487 0.926 1.238 0.414 H6 ABO 37 ABO H3 H3 H 0 1 N N N 6.660 -0.715 19.994 0.416 -3.924 -0.775 H3 ABO 38 ABO H21 H21 H 0 1 N N N 3.344 -5.345 18.492 4.909 -1.995 -0.497 H21 ABO 39 ABO H27 H27 H 0 1 N N N 0.811 -6.599 18.573 7.547 -0.788 -0.317 H27 ABO 40 ABO H26 H26 H 0 1 N N N -1.573 -6.298 19.299 8.611 1.377 0.146 H26 ABO 41 ABO H25 H25 H 0 1 N N N -2.225 -4.189 20.567 7.241 3.353 0.659 H25 ABO 42 ABO H24 H24 H 0 1 N N N -0.443 -2.424 21.028 4.793 3.188 0.717 H24 ABO 43 # 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 ABO C18 O17 SING N N 1 ABO C18 H181 SING N N 2 ABO C18 H182 SING N N 3 ABO C18 H183 SING N N 4 ABO O17 C12 SING N N 5 ABO C12 C11 DOUB Y N 6 ABO C12 C13 SING Y N 7 ABO C11 C10 SING Y N 8 ABO C11 H11 SING N N 9 ABO C13 O16 SING N N 10 ABO C13 C14 DOUB Y N 11 ABO O16 H16 SING N N 12 ABO C14 C15 SING Y N 13 ABO C14 H14 SING N N 14 ABO C15 C10 DOUB Y N 15 ABO C15 H15 SING N N 16 ABO C10 C8 SING Y N 17 ABO C8 C9 DOUB Y N 18 ABO C8 C7 SING Y N 19 ABO C9 C4 SING Y N 20 ABO C9 H9 SING N N 21 ABO C7 C6 DOUB Y N 22 ABO C7 H7 SING N N 23 ABO C6 C5 SING Y N 24 ABO C6 H6 SING N N 25 ABO C5 C4 DOUB Y N 26 ABO C5 C2 SING Y N 27 ABO C4 N3 SING Y N 28 ABO N3 N1 SING Y N 29 ABO N3 H3 SING N N 30 ABO N1 C2 DOUB Y N 31 ABO C2 C19 SING Y N 32 ABO C19 N21 SING Y N 33 ABO C19 N20 DOUB Y N 34 ABO N21 C22 SING Y N 35 ABO N21 H21 SING N N 36 ABO C22 C27 DOUB Y N 37 ABO C22 C23 SING Y N 38 ABO C27 C26 SING Y N 39 ABO C27 H27 SING N N 40 ABO C26 C25 DOUB Y N 41 ABO C26 H26 SING N N 42 ABO C25 C24 SING Y N 43 ABO C25 H25 SING N N 44 ABO C24 C23 DOUB Y N 45 ABO C24 H24 SING N N 46 ABO C23 N20 SING Y N 47 # 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 ABO SMILES ACDLabs 10.04 "Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5OC" ABO SMILES_CANONICAL CACTVS 3.341 "COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2" ABO SMILES CACTVS 3.341 "COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2" ABO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4" ABO SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4" ABO InChI InChI 1.03 "InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)" ABO InChIKey InChI 1.03 GYPHGCGOSZJXOT-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 ABO "SYSTEMATIC NAME" ACDLabs 10.04 "4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol" ABO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-2-methoxy-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ABO "Create component" 2005-10-10 EBI ABO "Modify aromatic_flag" 2011-06-04 RCSB ABO "Modify descriptor" 2011-06-04 RCSB #