data_0RW # _chem_comp.id 0RW _chem_comp.name 3-methyl-2H-indazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-10 _chem_comp.pdbx_modified_date 2015-05-22 _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 132.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RW _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 4EXF _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 0RW C1 C1 C 0 1 Y N N 6.980 10.008 1.776 2.052 1.260 0.001 C1 0RW 1 0RW C2 C2 C 0 1 Y N N 6.372 10.021 3.046 0.716 1.498 0.001 C2 0RW 2 0RW C3 C3 C 0 1 Y N N 4.998 9.982 3.154 -0.185 0.412 0.000 C3 0RW 3 0RW C4 C4 C 0 1 Y N N 4.206 9.930 1.954 0.356 -0.956 0.001 C4 0RW 4 0RW C5 C5 C 0 1 Y N N 4.798 9.918 0.715 1.758 -1.128 0.002 C5 0RW 5 0RW C6 C6 C 0 1 Y N N 6.194 9.959 0.616 2.566 -0.039 -0.004 C6 0RW 6 0RW C11 C11 C 0 1 Y N N 4.084 9.989 4.289 -1.561 0.288 -0.001 C11 0RW 7 0RW N12 N12 N 0 1 Y N N 2.856 9.936 3.768 -1.857 -1.019 -0.001 N12 0RW 8 0RW N13 N13 N 0 1 Y N N 2.910 9.900 2.426 -0.679 -1.776 0.000 N13 0RW 9 0RW C14 C14 C 0 1 N N N 4.384 10.042 5.769 -2.554 1.421 -0.000 C14 0RW 10 0RW H1 H1 H 0 1 N N N 8.057 10.036 1.695 2.735 2.096 0.001 H1 0RW 11 0RW H2 H2 H 0 1 N N N 6.982 10.062 3.936 0.345 2.513 0.001 H2 0RW 12 0RW H3 H3 H 0 1 N N N 4.191 9.877 -0.177 2.183 -2.121 0.002 H3 0RW 13 0RW H4 H4 H 0 1 N N N 6.666 9.953 -0.355 3.637 -0.179 -0.003 H4 0RW 14 0RW H5 H5 H 0 1 N N N 2.011 9.925 4.303 -2.755 -1.387 -0.001 H5 0RW 15 0RW H6 H6 H 0 1 N N N 4.426 11.091 6.098 -2.793 1.695 -1.028 H6 0RW 16 0RW H7 H7 H 0 1 N N N 3.592 9.516 6.323 -3.464 1.108 0.513 H7 0RW 17 0RW H8 H8 H 0 1 N N N 5.352 9.558 5.964 -2.124 2.281 0.514 H8 0RW 18 # 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 0RW C6 C5 DOUB Y N 1 0RW C6 C1 SING Y N 2 0RW C5 C4 SING Y N 3 0RW C1 C2 DOUB Y N 4 0RW C4 N13 DOUB Y N 5 0RW C4 C3 SING Y N 6 0RW N13 N12 SING Y N 7 0RW C2 C3 SING Y N 8 0RW C3 C11 DOUB Y N 9 0RW N12 C11 SING Y N 10 0RW C11 C14 SING N N 11 0RW C1 H1 SING N N 12 0RW C2 H2 SING N N 13 0RW C5 H3 SING N N 14 0RW C6 H4 SING N N 15 0RW N12 H5 SING N N 16 0RW C14 H6 SING N N 17 0RW C14 H7 SING N N 18 0RW C14 H8 SING N N 19 # 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 0RW SMILES ACDLabs 12.01 "n1c2ccccc2c(n1)C" 0RW InChI InChI 1.03 "InChI=1S/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)" 0RW InChIKey InChI 1.03 FWOPJXVQGMZKEP-UHFFFAOYSA-N 0RW SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc2ccccc12" 0RW SMILES CACTVS 3.370 "Cc1[nH]nc2ccccc12" 0RW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2ccccc2n[nH]1" 0RW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2ccccc2n[nH]1" # 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 0RW "SYSTEMATIC NAME" ACDLabs 12.01 3-methyl-2H-indazole 0RW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-2H-indazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0RW "Create component" 2012-05-10 RCSB 0RW "Initial release" 2015-05-27 RCSB #