data_62O # _chem_comp.id 62O _chem_comp.name "6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-06-03 _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 214.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5HNG _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 62O C1 C1 C 0 1 Y N N 31.429 24.490 5.915 0.794 0.537 -0.006 C1 62O 1 62O C2 C2 C 0 1 Y N N 32.834 24.357 5.983 0.683 -0.865 -0.004 C2 62O 2 62O C7 C3 C 0 1 Y N N 32.384 26.325 5.160 -1.341 -0.056 -0.003 C7 62O 3 62O C8 C4 C 0 1 Y N N 31.165 22.279 6.837 3.181 0.339 0.001 C8 62O 4 62O C9 C5 C 0 1 Y N N 32.566 22.137 6.895 3.070 -1.049 0.002 C9 62O 5 62O C10 C6 C 0 1 Y N N 32.532 27.677 4.600 -2.813 0.016 -0.001 C10 62O 6 62O C12 C7 C 0 1 Y N N 33.737 28.390 4.446 -3.685 -1.052 0.002 C12 62O 7 62O C14 C8 C 0 1 N N N 29.785 20.328 6.395 5.541 0.044 0.005 C14 62O 8 62O C15 C9 C 0 1 Y N N 33.445 29.593 3.907 -4.982 -0.540 0.004 C15 62O 9 62O N3 N1 N 0 1 Y N N 31.177 25.743 5.403 -0.498 1.026 -0.005 N3 62O 10 62O C4 C10 C 0 1 Y N N 30.605 23.455 6.354 2.047 1.132 -0.004 C4 62O 11 62O N5 N2 N 0 1 Y N N 33.358 25.514 5.499 -0.639 -1.164 -0.006 N5 62O 12 62O C6 C11 C 0 1 Y N N 33.392 23.159 6.475 1.843 -1.648 0.001 C6 62O 13 62O O11 O1 O 0 1 N N N 30.335 21.300 7.301 4.411 0.919 0.003 O11 62O 14 62O N13 N3 N 0 1 Y N N 31.549 28.428 4.157 -3.570 1.152 0.005 N13 62O 15 62O N16 N4 N 0 1 Y N N 32.112 29.634 3.711 -4.917 0.767 0.002 N16 62O 16 62O H1 H1 H 0 1 N N N 32.996 21.221 7.271 3.962 -1.657 0.003 H1 62O 17 62O H2 H2 H 0 1 N N N 34.722 28.036 4.712 -3.413 -2.097 0.003 H2 62O 18 62O H3 H3 H 0 1 N N N 29.146 19.627 6.952 6.457 0.634 0.007 H3 62O 19 62O H4 H4 H 0 1 N N N 29.186 20.840 5.628 5.512 -0.585 0.896 H4 62O 20 62O H5 H5 H 0 1 N N N 30.603 19.773 5.912 5.515 -0.585 -0.884 H5 62O 21 62O H6 H6 H 0 1 N N N 34.150 30.378 3.676 -5.889 -1.125 0.006 H6 62O 22 62O H7 H7 H 0 1 N N N 30.278 26.149 5.240 -0.760 1.960 -0.004 H7 62O 23 62O H8 H8 H 0 1 N N N 29.531 23.567 6.319 2.137 2.208 -0.006 H8 62O 24 62O H10 H10 H 0 1 N N N 34.465 23.042 6.523 1.768 -2.725 0.003 H10 62O 25 62O H11 H11 H 0 1 N N N 30.579 28.185 4.141 -3.235 2.062 0.008 H11 62O 26 # 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 62O N16 C15 DOUB Y N 1 62O N16 N13 SING Y N 2 62O C15 C12 SING Y N 3 62O N13 C10 SING Y N 4 62O C12 C10 DOUB Y N 5 62O C10 C7 SING N N 6 62O C7 N3 SING Y N 7 62O C7 N5 DOUB Y N 8 62O N3 C1 SING Y N 9 62O N5 C2 SING Y N 10 62O C1 C2 DOUB Y N 11 62O C1 C4 SING Y N 12 62O C2 C6 SING Y N 13 62O C4 C8 DOUB Y N 14 62O C14 O11 SING N N 15 62O C6 C9 DOUB Y N 16 62O C8 C9 SING Y N 17 62O C8 O11 SING N N 18 62O C9 H1 SING N N 19 62O C12 H2 SING N N 20 62O C14 H3 SING N N 21 62O C14 H4 SING N N 22 62O C14 H5 SING N N 23 62O C15 H6 SING N N 24 62O N3 H7 SING N N 25 62O C4 H8 SING N N 26 62O C6 H10 SING N N 27 62O N13 H11 SING N N 28 # 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 62O SMILES ACDLabs 12.01 "c12c(ccc(OC)c1)nc(n2)c3ccnn3" 62O InChI InChI 1.03 "InChI=1S/C11H10N4O/c1-16-7-2-3-8-10(6-7)14-11(13-8)9-4-5-12-15-9/h2-6H,1H3,(H,12,15)(H,13,14)" 62O InChIKey InChI 1.03 KSQSJEOPBMYGOB-UHFFFAOYSA-N 62O SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc([nH]c2c1)c3[nH]ncc3" 62O SMILES CACTVS 3.385 "COc1ccc2nc([nH]c2c1)c3[nH]ncc3" 62O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccc2c(c1)[nH]c(n2)c3ccn[nH]3" 62O SMILES "OpenEye OEToolkits" 2.0.4 "COc1ccc2c(c1)[nH]c(n2)c3ccn[nH]3" # 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 62O "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole" 62O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-methoxy-2-(1~{H}-pyrazol-5-yl)-1~{H}-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62O "Create component" 2016-01-18 EBI 62O "Initial release" 2016-06-08 RCSB #