data_S0D # _chem_comp.id S0D _chem_comp.name "2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-04-11 _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 198.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0D _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 3WK7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0D C15 C15 C 0 1 Y N N -18.653 -11.644 69.225 -4.397 -0.451 0.001 C15 S0D 1 S0D C14 C14 C 0 1 Y N N -17.435 -12.224 68.959 -4.267 0.930 0.004 C14 S0D 2 S0D C12 C12 C 0 1 Y N N -19.118 -10.587 68.474 -3.278 -1.258 0.002 C12 S0D 3 S0D C13 C13 C 0 1 Y N N -16.619 -11.792 67.924 -3.032 1.514 0.002 C13 S0D 4 S0D C8 C8 C 0 1 Y N N -16.108 -7.767 63.985 2.365 -1.406 -0.002 C8 S0D 5 S0D C6 C6 C 0 1 Y N N -18.327 -7.540 63.867 2.489 0.836 -0.007 C6 S0D 6 S0D C2 C2 C 0 1 Y N N -17.330 -8.167 64.591 1.602 -0.219 -0.003 C2 S0D 7 S0D C9 C9 C 0 1 Y N N -18.318 -10.149 67.426 -2.016 -0.683 0.000 C9 S0D 8 S0D C10 C10 C 0 1 Y N N -17.095 -10.750 67.157 -1.884 0.716 -0.003 C10 S0D 9 S0D C1 C1 C 0 1 Y N N -17.487 -9.103 65.704 0.127 -0.124 -0.002 C1 S0D 10 S0D C11 C11 C 0 1 N N N -18.261 -5.982 61.857 4.979 1.086 0.006 C11 S0D 11 S0D N5 N5 N 0 1 Y N N -16.331 -6.955 62.943 3.628 -1.077 0.002 N5 S0D 12 S0D N3 N3 N 0 1 Y N N -18.540 -9.123 66.509 -0.730 -1.191 0.000 N3 S0D 13 S0D N4 N4 N 0 1 Y N N -16.578 -10.078 66.056 -0.557 0.994 -0.004 N4 S0D 14 S0D N7 N7 N 0 1 Y N N -17.683 -6.814 62.892 3.731 0.319 0.002 N7 S0D 15 S0D H1 H1 H 0 1 N N N -19.256 -12.024 70.037 -5.380 -0.897 0.002 H1 S0D 16 S0D H2 H2 H 0 1 N N N -17.102 -13.044 69.577 -5.152 1.550 0.007 H2 S0D 17 S0D H3 H3 H 0 1 N N N -20.066 -10.118 68.691 -3.385 -2.333 0.004 H3 S0D 18 S0D H4 H4 H 0 1 N N N -15.660 -12.249 67.729 -2.943 2.591 0.004 H4 S0D 19 S0D H5 H5 H 0 1 N N N -15.129 -8.077 64.320 1.972 -2.412 0.001 H5 S0D 20 S0D H6 H6 H 0 1 N N N -19.392 -7.606 64.033 2.233 1.885 -0.009 H6 S0D 21 S0D H7 H7 H 0 1 N N N -17.459 -5.565 61.230 5.292 1.276 -1.020 H7 S0D 22 S0D H8 H8 H 0 1 N N N -18.936 -6.588 61.234 4.821 2.034 0.520 H8 S0D 23 S0D H9 H9 H 0 1 N N N -18.828 -5.161 62.321 5.753 0.518 0.522 H9 S0D 24 S0D H10 H10 H 0 1 N N N -19.337 -8.520 66.467 -0.482 -2.129 0.002 H10 S0D 25 # 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 S0D C11 N7 SING N N 1 S0D N7 N5 SING Y N 2 S0D N7 C6 SING Y N 3 S0D N5 C8 DOUB Y N 4 S0D C6 C2 DOUB Y N 5 S0D C8 C2 SING Y N 6 S0D C2 C1 SING N N 7 S0D C1 N4 DOUB Y N 8 S0D C1 N3 SING Y N 9 S0D N4 C10 SING Y N 10 S0D N3 C9 SING Y N 11 S0D C10 C9 DOUB Y N 12 S0D C10 C13 SING Y N 13 S0D C9 C12 SING Y N 14 S0D C13 C14 DOUB Y N 15 S0D C12 C15 DOUB Y N 16 S0D C14 C15 SING Y N 17 S0D C15 H1 SING N N 18 S0D C14 H2 SING N N 19 S0D C12 H3 SING N N 20 S0D C13 H4 SING N N 21 S0D C8 H5 SING N N 22 S0D C6 H6 SING N N 23 S0D C11 H7 SING N N 24 S0D C11 H8 SING N N 25 S0D C11 H9 SING N N 26 S0D N3 H10 SING N N 27 # 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 S0D SMILES ACDLabs 12.01 "n3cc(c1nc2c(n1)cccc2)cn3C" S0D InChI InChI 1.03 "InChI=1S/C11H10N4/c1-15-7-8(6-12-15)11-13-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,14)" S0D InChIKey InChI 1.03 ILAJBGJRKOVOJZ-UHFFFAOYSA-N S0D SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2[nH]c3ccccc3n2" S0D SMILES CACTVS 3.385 "Cn1cc(cn1)c2[nH]c3ccccc3n2" S0D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2[nH]c3ccccc3n2" S0D SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2[nH]c3ccccc3n2" # 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 S0D "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole" S0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-methylpyrazol-4-yl)-1H-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 S0D "Create component" 2013-11-06 PDBJ S0D "Initial release" 2014-04-16 RCSB #