data_8WX # _chem_comp.id 8WX _chem_comp.name "2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-20 _chem_comp.pdbx_modified_date 2018-04-06 _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 277.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WX _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 5YLV _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 8WX C10 C1 C 0 1 N N N 51.055 -10.999 -6.631 -4.694 0.256 -0.549 C10 8WX 1 8WX C11 C2 C 0 1 Y N N 50.597 -15.755 -8.987 -0.029 -2.169 -0.119 C11 8WX 2 8WX C12 C3 C 0 1 Y N N 51.347 -14.660 -9.411 -1.311 -2.740 -0.197 C12 8WX 3 8WX C13 C4 C 0 1 N N N 49.147 -12.057 -4.456 -3.123 2.957 -0.520 C13 8WX 4 8WX C14 C5 C 0 1 N N N 49.614 -18.038 -7.374 2.456 -1.129 0.045 C14 8WX 5 8WX C15 C6 C 0 1 Y N N 48.721 -18.959 -6.557 3.729 -0.325 0.121 C15 8WX 6 8WX C16 C7 C 0 1 Y N N 48.934 -19.124 -5.200 4.217 0.083 1.348 C16 8WX 7 8WX C17 C8 C 0 1 Y N N 47.682 -19.640 -7.157 4.411 -0.001 -1.037 C17 8WX 8 8WX C18 C9 C 0 1 N N N 50.217 -10.002 -7.427 -5.284 0.249 0.800 C18 8WX 9 8WX C19 C10 C 0 1 Y N N 48.124 -19.945 -4.440 5.384 0.820 1.417 C19 8WX 10 8WX C20 C11 C 0 1 Y N N 46.870 -20.455 -6.391 5.578 0.736 -0.968 C20 8WX 11 8WX C21 C12 C 0 1 Y N N 47.083 -20.621 -5.033 6.063 1.149 0.259 C21 8WX 12 8WX C5 C13 C 0 1 Y N N 50.455 -12.385 -6.634 -3.199 0.415 -0.442 C5 8WX 13 8WX C6 C14 C 0 1 Y N N 49.902 -14.445 -7.098 -1.045 -0.004 -0.273 C6 8WX 14 8WX C7 C15 C 0 1 Y N N 49.609 -12.835 -5.650 -2.516 1.581 -0.429 C7 8WX 15 8WX C8 C16 C 0 1 Y N N 49.868 -15.641 -7.811 0.108 -0.812 -0.154 C8 8WX 16 8WX C9 C17 C 0 1 Y N N 51.341 -13.480 -8.659 -2.401 -1.954 -0.305 C9 8WX 17 8WX N2 N1 N 0 1 Y N N 50.624 -13.387 -7.521 -2.280 -0.593 -0.340 N2 8WX 18 8WX N3 N2 N 0 1 Y N N 49.280 -14.103 -5.950 -1.213 1.310 -0.330 N3 8WX 19 8WX N4 N3 N 0 1 N N N 50.833 -9.776 -8.735 -5.739 0.244 1.841 N4 8WX 20 8WX O1 O1 O 0 1 N N N 49.114 -16.689 -7.343 1.340 -0.244 -0.074 O1 8WX 21 8WX H1 H1 H 0 1 N N N 52.061 -11.048 -7.074 -4.924 -0.684 -1.050 H1 8WX 22 8WX H2 H2 H 0 1 N N N 51.129 -10.648 -5.591 -5.108 1.085 -1.122 H2 8WX 23 8WX H3 H3 H 0 1 N N N 50.583 -16.671 -9.560 0.842 -2.801 -0.029 H3 8WX 24 8WX H4 H4 H 0 1 N N N 51.931 -14.722 -10.317 -1.423 -3.814 -0.170 H4 8WX 25 8WX H5 H5 H 0 1 N N N 48.484 -12.685 -3.843 -3.346 3.323 0.482 H5 8WX 26 8WX H6 H6 H 0 1 N N N 50.018 -11.752 -3.858 -2.419 3.634 -1.005 H6 8WX 27 8WX H7 H7 H 0 1 N N N 48.600 -11.163 -4.790 -4.043 2.911 -1.103 H7 8WX 28 8WX H8 H8 H 0 1 N N N 49.640 -18.390 -8.416 2.493 -1.787 -0.823 H8 8WX 29 8WX H9 H9 H 0 1 N N N 50.631 -18.056 -6.956 2.350 -1.727 0.950 H9 8WX 30 8WX H10 H10 H 0 1 N N N 49.750 -18.600 -4.725 3.686 -0.174 2.253 H10 8WX 31 8WX H11 H11 H 0 1 N N N 47.504 -19.537 -8.217 4.032 -0.324 -1.995 H11 8WX 32 8WX H14 H14 H 0 1 N N N 48.308 -20.056 -3.382 5.765 1.140 2.376 H14 8WX 33 8WX H15 H15 H 0 1 N N N 46.050 -20.975 -6.863 6.112 0.989 -1.872 H15 8WX 34 8WX H16 H16 H 0 1 N N N 46.444 -21.269 -4.451 6.975 1.725 0.313 H16 8WX 35 8WX H17 H17 H 0 1 N N N 51.919 -12.632 -8.995 -3.381 -2.405 -0.364 H17 8WX 36 # 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 8WX C12 C11 SING Y N 1 8WX C12 C9 DOUB Y N 2 8WX C11 C8 DOUB Y N 3 8WX N4 C18 TRIP N N 4 8WX C9 N2 SING Y N 5 8WX C8 O1 SING N N 6 8WX C8 C6 SING Y N 7 8WX N2 C6 SING Y N 8 8WX N2 C5 SING Y N 9 8WX C18 C10 SING N N 10 8WX C14 O1 SING N N 11 8WX C14 C15 SING N N 12 8WX C17 C15 DOUB Y N 13 8WX C17 C20 SING Y N 14 8WX C6 N3 DOUB Y N 15 8WX C5 C10 SING N N 16 8WX C5 C7 DOUB Y N 17 8WX C15 C16 SING Y N 18 8WX C20 C21 DOUB Y N 19 8WX N3 C7 SING Y N 20 8WX C7 C13 SING N N 21 8WX C16 C19 DOUB Y N 22 8WX C21 C19 SING Y N 23 8WX C10 H1 SING N N 24 8WX C10 H2 SING N N 25 8WX C11 H3 SING N N 26 8WX C12 H4 SING N N 27 8WX C13 H5 SING N N 28 8WX C13 H6 SING N N 29 8WX C13 H7 SING N N 30 8WX C14 H8 SING N N 31 8WX C14 H9 SING N N 32 8WX C16 H10 SING N N 33 8WX C17 H11 SING N N 34 8WX C19 H14 SING N N 35 8WX C20 H15 SING N N 36 8WX C21 H16 SING N N 37 8WX C9 H17 SING N N 38 # 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 8WX InChI InChI 1.03 "InChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3" 8WX InChIKey InChI 1.03 PYKJFEPAUKAXNN-UHFFFAOYSA-N 8WX SMILES_CANONICAL CACTVS 3.385 "Cc1nc2n(cccc2OCc3ccccc3)c1CC#N" 8WX SMILES CACTVS 3.385 "Cc1nc2n(cccc2OCc3ccccc3)c1CC#N" 8WX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n2cccc(c2n1)OCc3ccccc3)CC#N" 8WX SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n2cccc(c2n1)OCc3ccccc3)CC#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 8WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WX "Create component" 2017-10-20 RCSB 8WX "Initial release" 2018-04-11 RCSB #