data_P9I # _chem_comp.id P9I _chem_comp.name "1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-11-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 237.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9I _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 4A9I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P9I O O O 0 1 N N N -0.923 7.938 24.151 3.974 1.063 -0.000 O P9I 1 P9I C2 C2 C 0 1 N N N -0.297 8.551 23.302 2.762 1.645 -0.001 C2 P9I 2 P9I C1 C1 C 0 1 N N N -0.365 10.051 23.240 2.646 3.147 -0.002 C1 P9I 3 P9I C3 C3 C 0 1 N N N 0.541 7.900 22.306 1.635 0.873 -0.001 C3 P9I 4 P9I N2 N2 N 1 1 Y N N 0.878 6.518 22.377 1.611 -0.500 -0.000 N2 P9I 5 P9I C15 C15 C 0 1 Y N N 0.538 5.534 23.296 2.613 -1.380 0.000 C15 P9I 6 P9I C14 C14 C 0 1 Y N N 1.019 4.248 23.111 2.372 -2.732 0.000 C14 P9I 7 P9I C13 C13 C 0 1 Y N N 1.826 3.965 22.017 1.059 -3.199 0.001 C13 P9I 8 P9I C12 C12 C 0 1 Y N N 2.169 4.920 21.107 0.032 -2.278 0.001 C12 P9I 9 P9I C11 C11 C 0 1 Y N N 1.692 6.238 21.276 0.339 -0.914 -0.000 C11 P9I 10 P9I C5 C5 C 0 1 N N N 1.867 7.397 20.538 -0.526 0.280 -0.001 C5 P9I 11 P9I C4 C4 C 0 1 N N N 1.152 8.407 21.178 0.308 1.362 0.004 C4 P9I 12 P9I C6 C6 C 0 1 Y N N 2.632 7.555 19.287 -2.004 0.301 -0.001 C6 P9I 13 P9I N1 N1 N 0 1 Y N N 2.305 8.612 18.521 -2.680 -0.843 -0.001 N1 P9I 14 P9I C10 C10 C 0 1 Y N N 2.976 8.778 17.367 -3.998 -0.866 -0.001 C10 P9I 15 P9I C9 C9 C 0 1 Y N N 3.962 7.919 16.936 -4.729 0.307 -0.001 C9 P9I 16 P9I C8 C8 C 0 1 Y N N 4.284 6.841 17.729 -4.062 1.526 -0.002 C8 P9I 17 P9I C7 C7 C 0 1 Y N N 3.608 6.640 18.919 -2.680 1.523 0.004 C7 P9I 18 P9I H H H 0 1 N N N -0.768 7.006 24.048 4.742 1.651 -0.000 H P9I 19 P9I H11C H11C H 0 0 N N N 0.263 10.413 22.413 2.619 3.509 -1.030 H11C P9I 20 P9I H12C H12C H 0 0 N N N -1.406 10.364 23.074 1.731 3.441 0.512 H12C P9I 21 P9I H13C H13C H 0 0 N N N -0.002 10.474 24.188 3.506 3.578 0.512 H13C P9I 22 P9I H4 H4 H 0 1 N N N 1.086 9.431 20.842 0.008 2.400 0.009 H4 P9I 23 P9I H15 H15 H 0 1 N N N -0.092 5.768 24.142 3.632 -1.023 -0.000 H15 P9I 24 P9I H14 H14 H 0 1 N N N 0.767 3.469 23.815 3.196 -3.431 -0.000 H14 P9I 25 P9I H13 H13 H 0 1 N N N 2.193 2.958 21.883 0.850 -4.259 0.001 H13 P9I 26 P9I H12 H12 H 0 1 N N N 2.799 4.671 20.266 -0.996 -2.607 0.001 H12 P9I 27 P9I H7 H7 H 0 1 N N N 3.835 5.791 19.547 -2.130 2.452 0.009 H7 P9I 28 P9I H10 H10 H 0 1 N N N 2.729 9.628 16.748 -4.514 -1.815 -0.001 H10 P9I 29 P9I H9 H9 H 0 1 N N N 4.471 8.087 15.998 -5.808 0.276 -0.002 H9 P9I 30 P9I H8 H8 H 0 1 N N N 5.061 6.155 17.424 -4.612 2.455 -0.002 H8 P9I 31 # 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 P9I O C2 SING N N 1 P9I C2 C1 SING N N 2 P9I C2 C3 DOUB N Z 3 P9I C3 N2 SING N N 4 P9I C3 C4 SING N N 5 P9I N2 C15 SING Y N 6 P9I N2 C11 DOUB Y N 7 P9I C15 C14 DOUB Y N 8 P9I C14 C13 SING Y N 9 P9I C13 C12 DOUB Y N 10 P9I C12 C11 SING Y N 11 P9I C11 C5 SING N N 12 P9I C5 C4 DOUB N N 13 P9I C5 C6 SING N N 14 P9I C6 N1 DOUB Y N 15 P9I C6 C7 SING Y N 16 P9I N1 C10 SING Y N 17 P9I C10 C9 DOUB Y N 18 P9I C9 C8 SING Y N 19 P9I C8 C7 DOUB Y N 20 P9I O H SING N N 21 P9I C1 H11C SING N N 22 P9I C1 H12C SING N N 23 P9I C1 H13C SING N N 24 P9I C4 H4 SING N N 25 P9I C15 H15 SING N N 26 P9I C14 H14 SING N N 27 P9I C13 H13 SING N N 28 P9I C12 H12 SING N N 29 P9I C7 H7 SING N N 30 P9I C10 H10 SING N N 31 P9I C9 H9 SING N N 32 P9I C8 H8 SING N N 33 # 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 P9I SMILES ACDLabs 12.01 "O\C(=C2\C=C(c1ncccc1)c3cccc[n+]23)C" P9I InChI InChI 1.03 "InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3/p+1" P9I InChIKey InChI 1.03 WOSGOHDUUBVSBO-UHFFFAOYSA-O P9I SMILES_CANONICAL CACTVS 3.385 "CC(/O)=C/1C=C(c2ccccn2)c3cccc[n+]/13" P9I SMILES CACTVS 3.385 "CC(O)=C1C=C(c2ccccn2)c3cccc[n+]13" P9I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=C/1\C=C(c2[n+]1cccc2)c3ccccn3)/O" P9I SMILES "OpenEye OEToolkits" 1.9.2 "CC(=C1C=C(c2[n+]1cccc2)c3ccccn3)O" # 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 P9I "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-3-(1-hydroxyethylidene)-1-(pyridin-2-yl)-3H-indolizinium" P9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1Z)-1-(1-pyridin-2-ylindolizin-4-ium-3-ylidene)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9I "Create component" 2011-11-26 EBI P9I "Modify descriptor" 2014-09-05 RCSB #