data_PY1 # _chem_comp.id PY1 _chem_comp.name "4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-21 _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 272.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PY1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PY5 _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 PY1 C1 C1 C 0 1 Y N N 4.609 8.328 5.571 -1.746 0.144 -0.523 C1 PY1 1 PY1 C2 C2 C 0 1 Y N N 5.352 9.557 6.002 -0.964 0.237 -1.757 C2 PY1 2 PY1 N3 N3 N 0 1 Y N N 5.432 9.582 7.376 -1.763 0.722 -2.683 N3 PY1 3 PY1 N4 N4 N 0 1 Y N N 4.778 8.432 7.805 -3.019 0.957 -2.116 N4 PY1 4 PY1 C5 C5 C 0 1 Y N N 4.276 7.656 6.764 -2.999 0.603 -0.818 C5 PY1 5 PY1 C8 C8 C 0 1 Y N N 4.263 7.846 4.149 -1.273 -0.351 0.787 C8 PY1 6 PY1 C10 C10 C 0 1 Y N N 5.958 10.629 5.176 0.456 -0.146 -1.931 C10 PY1 7 PY1 N12 N12 N 0 1 Y N N 7.220 11.077 5.625 1.294 -0.049 -0.908 N12 PY1 8 PY1 C13 C13 C 0 1 Y N N 7.962 12.011 5.035 2.564 -0.385 -1.020 C13 PY1 9 PY1 C14 C14 C 0 1 Y N N 7.462 12.614 3.855 3.073 -0.844 -2.220 C14 PY1 10 PY1 C15 C15 C 0 1 Y N N 6.161 12.199 3.327 2.231 -0.957 -3.318 C15 PY1 11 PY1 C16 C16 C 0 1 Y N N 5.376 11.198 3.970 0.902 -0.602 -3.171 C16 PY1 12 PY1 C21 C21 C 0 1 Y N N 2.886 7.478 3.698 -0.189 0.270 1.457 C21 PY1 13 PY1 C22 C22 C 0 1 Y N N 2.740 7.035 2.285 0.221 -0.238 2.712 C22 PY1 14 PY1 N23 N23 N 0 1 Y N N 3.877 7.014 1.448 -0.402 -1.296 3.241 N23 PY1 15 PY1 C24 C24 C 0 1 Y N N 5.137 7.347 1.847 -1.402 -1.885 2.630 C24 PY1 16 PY1 C25 C25 C 0 1 Y N N 5.366 7.776 3.188 -1.872 -1.446 1.399 C25 PY1 17 PY1 C28 C28 C 0 1 Y N N 1.656 7.471 4.512 0.463 1.383 0.911 C28 PY1 18 PY1 C29 C29 C 0 1 Y N N 0.378 7.075 3.955 1.497 1.957 1.589 C29 PY1 19 PY1 C30 C30 C 0 1 Y N N 0.279 6.668 2.594 1.908 1.455 2.821 C30 PY1 20 PY1 C31 C31 C 0 1 Y N N 1.447 6.657 1.766 1.291 0.380 3.383 C31 PY1 21 PY1 HN4 HN4 H 0 1 N N N 4.676 8.182 8.789 -3.787 1.317 -2.587 HN4 PY1 22 PY1 H5 H5 H 0 1 N N N 3.727 6.704 6.864 -3.828 0.671 -0.129 H5 PY1 23 PY1 H13 H13 H 0 1 N N N 8.931 12.269 5.495 3.216 -0.297 -0.164 H13 PY1 24 PY1 H14 H14 H 0 1 N N N 8.071 13.388 3.359 4.115 -1.114 -2.303 H14 PY1 25 PY1 H15 H15 H 0 1 N N N 5.757 12.658 2.409 2.605 -1.314 -4.266 H15 PY1 26 PY1 H16 H16 H 0 1 N N N 4.397 10.889 3.567 0.219 -0.678 -4.005 H16 PY1 27 PY1 H24 H24 H 0 1 N N N 5.949 7.271 1.105 -1.875 -2.737 3.097 H24 PY1 28 PY1 H25 H25 H 0 1 N N N 6.393 8.053 3.481 -2.698 -1.951 0.921 H25 PY1 29 PY1 H28 H28 H 0 1 N N N 1.693 7.772 5.573 0.153 1.780 -0.043 H28 PY1 30 PY1 H29 H29 H 0 1 N N N -0.533 7.084 4.576 2.003 2.812 1.166 H29 PY1 31 PY1 H30 H30 H 0 1 N N N -0.698 6.363 2.183 2.730 1.927 3.340 H30 PY1 32 PY1 H31 H31 H 0 1 N N N 1.349 6.352 0.711 1.622 0.003 4.339 H31 PY1 33 # 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 PY1 C1 C2 SING Y N 1 PY1 C1 C5 DOUB Y N 2 PY1 C1 C8 SING Y N 3 PY1 C2 N3 DOUB Y N 4 PY1 C2 C10 SING Y N 5 PY1 N3 N4 SING Y N 6 PY1 N4 C5 SING Y N 7 PY1 N4 HN4 SING N N 8 PY1 C5 H5 SING N N 9 PY1 C8 C21 DOUB Y N 10 PY1 C8 C25 SING Y N 11 PY1 C10 N12 DOUB Y N 12 PY1 C10 C16 SING Y N 13 PY1 N12 C13 SING Y N 14 PY1 C13 C14 DOUB Y N 15 PY1 C13 H13 SING N N 16 PY1 C14 C15 SING Y N 17 PY1 C14 H14 SING N N 18 PY1 C15 C16 DOUB Y N 19 PY1 C15 H15 SING N N 20 PY1 C16 H16 SING N N 21 PY1 C21 C22 SING Y N 22 PY1 C21 C28 SING Y N 23 PY1 C22 N23 DOUB Y N 24 PY1 C22 C31 SING Y N 25 PY1 N23 C24 SING Y N 26 PY1 C24 C25 DOUB Y N 27 PY1 C24 H24 SING N N 28 PY1 C25 H25 SING N N 29 PY1 C28 C29 DOUB Y N 30 PY1 C28 H28 SING N N 31 PY1 C29 C30 SING Y N 32 PY1 C29 H29 SING N N 33 PY1 C30 C31 DOUB Y N 34 PY1 C30 H30 SING N N 35 PY1 C31 H31 SING N N 36 # 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 PY1 SMILES ACDLabs 10.04 "n3ccc(c1c(nnc1)c2ncccc2)c4ccccc34" PY1 SMILES_CANONICAL CACTVS 3.341 "[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4" PY1 SMILES CACTVS 3.341 "[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4" PY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4" PY1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4" PY1 InChI InChI 1.03 "InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)" PY1 InChIKey InChI 1.03 IBCXZJCWDGCXQT-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 PY1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(3-pyridin-2-yl-1H-pyrazol-4-yl)quinoline" PY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(3-pyridin-2-yl-1H-pyrazol-4-yl)quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PY1 "Create component" 2003-07-21 RCSB PY1 "Modify aromatic_flag" 2011-06-04 RCSB PY1 "Modify descriptor" 2011-06-04 RCSB #