data_PWJ # _chem_comp.id PWJ _chem_comp.name "8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H3 Cl F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-27 _chem_comp.pdbx_modified_date 2019-12-20 _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 245.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PWJ _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 5QTP _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 PWJ N1 N1 N 0 1 Y N N -3.593 2.271 3.281 -1.296 1.530 0.003 N1 PWJ 1 PWJ C4 C1 C 0 1 Y N N -3.520 3.581 2.876 0.067 1.640 0.002 C4 PWJ 2 PWJ C5 C2 C 0 1 Y N N -2.529 4.374 3.403 0.850 0.547 0.001 C5 PWJ 3 PWJ C6 C3 C 0 1 N N N -2.367 5.831 2.800 2.350 0.697 -0.000 C6 PWJ 4 PWJ C7 C4 C 0 1 Y N N -1.624 3.800 4.423 0.269 -0.747 -0.000 C7 PWJ 5 PWJ C8 C5 C 0 1 N N N -0.589 4.529 5.062 1.098 -1.914 -0.001 C8 PWJ 6 PWJ N N2 N 0 1 Y N N -2.999 0.397 4.411 -3.214 0.486 0.002 N PWJ 7 PWJ C C6 C 0 1 Y N N -1.740 2.492 4.793 -1.113 -0.867 0.001 C PWJ 8 PWJ C1 C7 C 0 1 Y N N -2.710 1.684 4.213 -1.901 0.299 0.002 C1 PWJ 9 PWJ C2 C8 C 0 1 Y N N -4.097 0.182 3.628 -3.469 1.794 -0.005 C2 PWJ 10 PWJ C3 C9 C 0 1 Y N N -4.478 1.305 2.927 -2.293 2.464 -0.002 C3 PWJ 11 PWJ F F1 F 0 1 N N N -3.468 6.258 2.113 2.695 1.933 -0.557 F PWJ 12 PWJ F1 F2 F 0 1 N N N -2.135 6.843 3.652 2.826 0.628 1.314 F1 PWJ 13 PWJ F2 F3 F 0 1 N N N -1.366 5.944 1.895 2.921 -0.331 -0.758 F2 PWJ 14 PWJ N2 N3 N 0 1 N N N 0.235 5.151 5.536 1.756 -2.840 -0.001 N2 PWJ 15 PWJ CL CL1 CL 0 0 N N N -0.764 1.782 5.950 -1.860 -2.434 -0.000 CL PWJ 16 PWJ H1 H1 H 0 1 N N N -4.224 3.979 2.160 0.521 2.620 0.002 H1 PWJ 17 PWJ H2 H2 H 0 1 N N N -4.611 -0.766 3.565 -4.451 2.244 -0.006 H2 PWJ 18 PWJ H3 H3 H 0 1 N N N -5.306 1.397 2.240 -2.166 3.536 -0.002 H3 PWJ 19 # # 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 PWJ F2 C6 SING N N 1 PWJ F C6 SING N N 2 PWJ C6 C5 SING N N 3 PWJ C6 F1 SING N N 4 PWJ C4 N1 SING Y N 5 PWJ C4 C5 DOUB Y N 6 PWJ C3 N1 SING Y N 7 PWJ C3 C2 DOUB Y N 8 PWJ N1 C1 SING Y N 9 PWJ C5 C7 SING Y N 10 PWJ C2 N SING Y N 11 PWJ C1 N DOUB Y N 12 PWJ C1 C SING Y N 13 PWJ C7 C DOUB Y N 14 PWJ C7 C8 SING N N 15 PWJ C CL SING N N 16 PWJ C8 N2 TRIP N N 17 PWJ C4 H1 SING N N 18 PWJ C2 H2 SING N N 19 PWJ C3 H3 SING N N 20 # # 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 PWJ SMILES ACDLabs 12.01 "n21c(ncc1)c(c(c(c2)C(F)(F)F)C#N)Cl" PWJ InChI InChI 1.03 "InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H" PWJ InChIKey InChI 1.03 LZNKCWCPVGMYFS-UHFFFAOYSA-N PWJ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cn2ccnc2c(Cl)c1C#N" PWJ SMILES CACTVS 3.385 "FC(F)(F)c1cn2ccnc2c(Cl)c1C#N" PWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F" PWJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F" # # 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 PWJ "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile" PWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-chloranyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PWJ "Create component" 2019-08-27 RCSB PWJ "Initial release" 2019-12-25 RCSB ##