data_LL1 # _chem_comp.id LL1 _chem_comp.name 3-pyridin-4-yl-1H-indazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-04 _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 195.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LL1 _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 3DNE _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 LL1 C4 C4 C 0 1 Y N N 8.177 10.453 3.588 1.148 -0.115 0.029 C4 LL1 1 LL1 C5 C5 C 0 1 Y N N 8.490 10.906 4.898 1.371 -1.481 0.215 C5 LL1 2 LL1 C6 C6 C 0 1 Y N N 9.832 11.148 5.300 2.649 -1.954 0.290 C6 LL1 3 LL1 C1 C1 C 0 1 Y N N 10.884 10.975 4.363 3.731 -1.088 0.183 C1 LL1 4 LL1 C2 C2 C 0 1 Y N N 10.577 10.505 3.031 3.538 0.252 0.001 C2 LL1 5 LL1 C3 C3 C 0 1 Y N N 9.246 10.278 2.640 2.244 0.761 -0.079 C3 LL1 6 LL1 N11 N11 N 0 1 Y N N 8.675 9.922 1.452 1.731 2.022 -0.253 N11 LL1 7 LL1 N12 N12 N 0 1 Y N N 7.423 9.851 1.607 0.334 1.955 -0.256 N12 LL1 8 LL1 C13 C13 C 0 1 Y N N 6.989 10.156 2.855 -0.056 0.713 -0.098 C13 LL1 9 LL1 C14 C14 C 0 1 Y N N 5.603 10.185 3.295 -1.457 0.235 -0.048 C14 LL1 10 LL1 C15 C15 C 0 1 Y N N 4.577 10.269 2.332 -1.811 -1.010 -0.579 C15 LL1 11 LL1 C16 C16 C 0 1 Y N N 3.209 10.258 2.686 -3.127 -1.417 -0.511 C16 LL1 12 LL1 N17 N17 N 0 1 Y N N 2.907 10.209 4.003 -4.045 -0.649 0.045 N17 LL1 13 LL1 C18 C18 C 0 1 Y N N 3.795 10.112 5.001 -3.754 0.531 0.557 C18 LL1 14 LL1 C19 C19 C 0 1 Y N N 5.203 10.099 4.669 -2.461 1.012 0.537 C19 LL1 15 LL1 H5 H5 H 0 1 N N N 7.690 11.070 5.605 0.535 -2.161 0.300 H5 LL1 16 LL1 H6 H6 H 0 1 N N N 10.049 11.461 6.311 2.822 -3.011 0.434 H6 LL1 17 LL1 H1 H1 H 0 1 N N N 11.904 11.192 4.643 4.735 -1.479 0.244 H1 LL1 18 LL1 H2 H2 H 0 1 N N N 11.378 10.326 2.329 4.386 0.914 -0.080 H2 LL1 19 LL1 H15 H15 H 0 1 N N N 4.845 10.344 1.289 -1.064 -1.643 -1.036 H15 LL1 20 LL1 H16 H16 H 0 1 N N N 2.435 10.288 1.934 -3.409 -2.376 -0.919 H16 LL1 21 LL1 H18 H18 H 0 1 N N N 3.468 10.045 6.028 -4.537 1.127 1.003 H18 LL1 22 LL1 H19 H19 H 0 1 N N N 5.946 10.025 5.449 -2.229 1.977 0.963 H19 LL1 23 LL1 HN11 HN11 H 0 0 N N N 9.167 9.746 0.599 2.255 2.831 -0.357 HN11 LL1 24 # 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 LL1 C3 C4 DOUB Y N 1 LL1 C13 C4 SING Y N 2 LL1 C4 C5 SING Y N 3 LL1 C5 C6 DOUB Y N 4 LL1 C5 H5 SING N N 5 LL1 C1 C6 SING Y N 6 LL1 C6 H6 SING N N 7 LL1 C2 C1 DOUB Y N 8 LL1 C1 H1 SING N N 9 LL1 C3 C2 SING Y N 10 LL1 C2 H2 SING N N 11 LL1 N11 C3 SING Y N 12 LL1 N11 N12 SING Y N 13 LL1 N12 C13 DOUB Y N 14 LL1 C13 C14 SING Y N 15 LL1 C15 C14 DOUB Y N 16 LL1 C14 C19 SING Y N 17 LL1 C15 C16 SING Y N 18 LL1 C15 H15 SING N N 19 LL1 C16 N17 DOUB Y N 20 LL1 C16 H16 SING N N 21 LL1 N17 C18 SING Y N 22 LL1 C19 C18 DOUB Y N 23 LL1 C18 H18 SING N N 24 LL1 C19 H19 SING N N 25 LL1 N11 HN11 SING N N 26 # 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 LL1 SMILES ACDLabs 10.04 "n2c(c1ccccc1n2)c3ccncc3" LL1 SMILES_CANONICAL CACTVS 3.341 "[nH]1nc(c2ccncc2)c3ccccc13" LL1 SMILES CACTVS 3.341 "[nH]1nc(c2ccncc2)c3ccccc13" LL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(n[nH]2)c3ccncc3" LL1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(n[nH]2)c3ccncc3" LL1 InChI InChI 1.03 "InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)" LL1 InChIKey InChI 1.03 MSRXUUDVRNWSTN-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 LL1 "SYSTEMATIC NAME" ACDLabs 10.04 3-pyridin-4-yl-1H-indazole LL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-pyridin-4-yl-1H-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 LL1 "Create component" 2008-07-04 PDBJ LL1 "Modify aromatic_flag" 2011-06-04 RCSB LL1 "Modify descriptor" 2011-06-04 RCSB #