data_8TA # _chem_comp.id 8TA _chem_comp.name "2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 210.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TA _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 5POA _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 8TA N1 N1 N 0 1 Y N N -17.622 -13.369 33.244 -1.096 -1.004 0.039 N1 8TA 1 8TA N3 N2 N 0 1 Y N N -18.412 -15.900 29.782 1.804 2.119 -0.091 N3 8TA 2 8TA C4 C1 C 0 1 Y N N -18.449 -13.170 32.200 -1.347 0.300 0.028 C4 8TA 3 8TA C5 C2 C 0 1 Y N N -19.163 -11.978 32.113 -2.660 0.768 0.064 C5 8TA 4 8TA C6 C3 C 0 1 Y N N -18.628 -14.186 31.160 -0.223 1.264 -0.021 C6 8TA 5 8TA C7 C4 C 0 1 Y N N -19.738 -14.259 30.375 -0.328 2.669 -0.038 C7 8TA 6 8TA C8 C5 C 0 1 Y N N -17.779 -15.260 30.770 1.124 0.953 -0.050 C8 8TA 7 8TA C10 C6 C 0 1 Y N N -14.512 -15.619 32.234 2.975 -2.031 0.461 C10 8TA 8 8TA C1 C7 C 0 1 Y N N -18.991 -11.016 33.090 -3.698 -0.144 0.111 C1 8TA 9 8TA C2 C8 C 0 1 Y N N -18.141 -11.254 34.141 -3.391 -1.498 0.120 C2 8TA 10 8TA C3 C9 C 0 1 Y N N -17.456 -12.445 34.206 -2.068 -1.894 0.083 C3 8TA 11 8TA N2 N3 N 0 1 Y N N -19.603 -15.299 29.545 0.878 3.168 -0.083 N2 8TA 12 8TA N4 N4 N 0 1 Y N N -16.512 -15.622 31.227 1.678 -0.327 -0.038 N4 8TA 13 8TA C9 C10 C 0 1 Y N N -15.662 -14.914 32.054 2.735 -0.731 0.728 C9 8TA 14 8TA C11 C11 C 0 1 Y N N -14.634 -16.804 31.491 2.039 -2.445 -0.508 C11 8TA 15 8TA C12 C12 C 0 1 Y N N -15.851 -16.784 30.878 1.256 -1.384 -0.794 C12 8TA 16 8TA H1 H1 H 0 1 N N N -18.061 -16.699 29.293 2.769 2.214 -0.118 H1 8TA 17 8TA H2 H2 H 0 1 N N N -19.843 -11.807 31.292 -2.863 1.829 0.056 H2 8TA 18 8TA H3 H3 H 0 1 N N N -20.585 -13.590 30.416 -1.247 3.236 -0.017 H3 8TA 19 8TA H4 H4 H 0 1 N N N -13.665 -15.323 32.835 3.747 -2.642 0.905 H4 8TA 20 8TA H5 H5 H 0 1 N N N -19.524 -10.079 33.027 -4.725 0.189 0.139 H5 8TA 21 8TA H6 H6 H 0 1 N N N -18.011 -10.510 34.913 -4.179 -2.236 0.156 H6 8TA 22 8TA H7 H7 H 0 1 N N N -16.785 -12.638 35.030 -1.826 -2.946 0.091 H7 8TA 23 8TA H8 H8 H 0 1 N N N -15.877 -13.950 32.490 3.282 -0.116 1.427 H8 8TA 24 8TA H9 H9 H 0 1 N N N -13.896 -17.590 31.418 1.962 -3.431 -0.942 H9 8TA 25 8TA H10 H10 H 0 1 N N N -16.237 -17.553 30.225 0.438 -1.373 -1.498 H10 8TA 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 8TA N2 N3 SING Y N 1 8TA N2 C7 DOUB Y N 2 8TA N3 C8 SING Y N 3 8TA C7 C6 SING Y N 4 8TA C8 C6 DOUB Y N 5 8TA C8 N4 SING N N 6 8TA C12 N4 SING Y N 7 8TA C12 C11 DOUB Y N 8 8TA C6 C4 SING N N 9 8TA N4 C9 SING Y N 10 8TA C11 C10 SING Y N 11 8TA C9 C10 DOUB Y N 12 8TA C5 C4 DOUB Y N 13 8TA C5 C1 SING Y N 14 8TA C4 N1 SING Y N 15 8TA C1 C2 DOUB Y N 16 8TA N1 C3 DOUB Y N 17 8TA C2 C3 SING Y N 18 8TA N3 H1 SING N N 19 8TA C5 H2 SING N N 20 8TA C7 H3 SING N N 21 8TA C10 H4 SING N N 22 8TA C1 H5 SING N N 23 8TA C2 H6 SING N N 24 8TA C3 H7 SING N N 25 8TA C9 H8 SING N N 26 8TA C11 H9 SING N N 27 8TA C12 H10 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 8TA SMILES ACDLabs 12.01 n1ccccc1c2cnnc2n3cccc3 8TA InChI InChI 1.03 "InChI=1S/C12H10N4/c1-2-6-13-11(5-1)10-9-14-15-12(10)16-7-3-4-8-16/h1-9H,(H,14,15)" 8TA InChIKey InChI 1.03 XNKBJFZFSNFFOK-UHFFFAOYSA-N 8TA SMILES_CANONICAL CACTVS 3.385 "[nH]1ncc(c1n2cccc2)c3ccccn3" 8TA SMILES CACTVS 3.385 "[nH]1ncc(c1n2cccc2)c3ccccn3" 8TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cn[nH]c2n3cccc3" 8TA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2cn[nH]c2n3cccc3" # 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 8TA "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine" 8TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(5-pyrrol-1-yl-1~{H}-pyrazol-4-yl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TA "Create component" 2017-03-03 RCSB 8TA "Initial release" 2017-03-15 RCSB #