data_8WC # _chem_comp.id 8WC _chem_comp.name "4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-13 _chem_comp.pdbx_modified_date 2018-06-29 _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 383.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WC _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 5YJB _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 8WC C4 C1 C 0 1 Y N N 7.272 -51.226 -39.955 3.695 3.508 -0.334 C4 8WC 1 8WC C5 C2 C 0 1 Y N N 6.626 -51.432 -38.752 2.425 2.981 -0.448 C5 8WC 2 8WC C6 C3 C 0 1 Y N N 7.258 -51.149 -37.538 2.133 1.743 0.124 C6 8WC 3 8WC N1 N1 N 0 1 N N N -0.078 -53.170 -31.102 -8.077 -0.538 0.628 N1 8WC 4 8WC C7 C4 C 0 1 Y N N 6.633 -51.535 -36.241 0.772 1.171 0.006 C7 8WC 5 8WC C8 C5 C 0 1 Y N N 6.307 -52.875 -35.913 0.607 -0.217 -0.125 C8 8WC 6 8WC N2 N2 N 0 1 Y N N 6.325 -50.509 -35.431 -0.283 1.974 0.029 N2 8WC 7 8WC C9 C6 C 0 1 Y N N 6.689 -54.057 -36.734 1.785 -1.116 -0.145 C9 8WC 8 8WC C10 C7 C 0 1 Y N N 5.728 -54.997 -37.114 1.822 -2.234 0.690 C10 8WC 9 8WC C11 C8 C 0 1 Y N N 6.071 -56.116 -37.853 2.915 -3.070 0.672 C11 8WC 10 8WC C12 C9 C 0 1 Y N N 7.395 -56.317 -38.246 3.988 -2.800 -0.183 C12 8WC 11 8WC C13 C10 C 0 1 N N N 7.736 -57.439 -39.086 5.128 -3.666 -0.199 C13 8WC 12 8WC C14 C11 C 0 1 Y N N 8.368 -55.386 -37.874 3.949 -1.680 -1.018 C14 8WC 13 8WC C15 C12 C 0 1 Y N N 8.014 -54.272 -37.127 2.852 -0.848 -1.002 C15 8WC 14 8WC N N3 N 0 1 N N N 7.972 -58.332 -39.763 6.032 -4.354 -0.211 N 8WC 15 8WC C C13 C 0 1 N N N 9.242 -50.447 -41.325 6.065 3.389 0.461 C 8WC 16 8WC O O1 O 0 1 N N N 4.555 -52.067 -32.740 -3.029 -0.313 -0.315 O 8WC 17 8WC C1 C14 C 0 1 Y N N 8.558 -50.715 -40.005 4.680 2.808 0.340 C1 8WC 18 8WC C16 C15 C 0 1 Y N N 5.590 -53.092 -34.737 -0.684 -0.736 -0.235 C16 8WC 19 8WC C17 C16 C 0 1 Y N N 5.260 -52.022 -33.925 -1.755 0.149 -0.210 C17 8WC 20 8WC C18 C17 C 0 1 N N N 4.076 -53.321 -32.238 -4.076 0.659 -0.281 C18 8WC 21 8WC C19 C18 C 0 1 N N N 2.568 -53.263 -32.252 -5.428 -0.045 -0.411 C19 8WC 22 8WC C2 C19 C 0 1 Y N N 9.182 -50.410 -38.803 4.398 1.578 0.906 C2 8WC 23 8WC C20 C20 C 0 1 N N N 1.958 -54.474 -31.566 -5.666 -0.927 0.817 C20 8WC 24 8WC C21 C21 C 0 1 N N N 0.449 -54.401 -31.714 -7.046 -1.580 0.711 C21 8WC 25 8WC C22 C22 C 0 1 N N N 0.532 -51.985 -31.710 -7.897 0.293 -0.569 C22 8WC 26 8WC C23 C23 C 0 1 N N N 2.043 -52.013 -31.572 -6.543 1.002 -0.501 C23 8WC 27 8WC C24 C24 C 0 1 Y N N 5.655 -50.756 -34.298 -1.511 1.510 -0.073 C24 8WC 28 8WC C3 C25 C 0 1 Y N N 8.541 -50.613 -37.593 3.128 1.045 0.808 C3 8WC 29 8WC H1 H1 H 0 1 N N N 6.763 -51.469 -40.876 3.923 4.466 -0.777 H1 8WC 30 8WC H2 H2 H 0 1 N N N 5.617 -51.818 -38.749 1.658 3.526 -0.978 H2 8WC 31 8WC H3 H3 H 0 1 N N N -1.068 -53.135 -31.237 -9.002 -0.941 0.653 H3 8WC 32 8WC H5 H5 H 0 1 N N N 4.698 -54.848 -36.826 0.994 -2.443 1.350 H5 8WC 33 8WC H6 H6 H 0 1 N N N 5.313 -56.835 -38.126 2.944 -3.935 1.318 H6 8WC 34 8WC H7 H7 H 0 1 N N N 9.397 -55.534 -38.168 4.777 -1.469 -1.679 H7 8WC 35 8WC H8 H8 H 0 1 N N N 8.774 -53.559 -36.844 2.822 0.018 -1.648 H8 8WC 36 8WC H9 H9 H 0 1 N N N 9.008 -49.426 -41.659 6.128 3.994 1.365 H9 8WC 37 8WC H10 H10 H 0 1 N N N 10.330 -50.552 -41.202 6.795 2.582 0.511 H10 8WC 38 8WC H11 H11 H 0 1 N N N 8.887 -51.169 -42.075 6.274 4.014 -0.408 H11 8WC 39 8WC H12 H12 H 0 1 N N N 5.293 -54.093 -34.461 -0.847 -1.799 -0.336 H12 8WC 40 8WC H13 H13 H 0 1 N N N 4.427 -54.142 -32.880 -4.037 1.202 0.663 H13 8WC 41 8WC H14 H14 H 0 1 N N N 4.437 -53.478 -31.211 -3.949 1.358 -1.108 H14 8WC 42 8WC H15 H15 H 0 1 N N N 2.231 -53.254 -33.299 -5.434 -0.661 -1.310 H15 8WC 43 8WC H16 H16 H 0 1 N N N 10.184 -50.008 -38.812 5.170 1.036 1.431 H16 8WC 44 8WC H17 H17 H 0 1 N N N 2.333 -55.395 -32.036 -4.900 -1.701 0.863 H17 8WC 45 8WC H18 H18 H 0 1 N N N 2.227 -54.471 -30.499 -5.620 -0.316 1.719 H18 8WC 46 8WC H19 H19 H 0 1 N N N 0.191 -54.411 -32.783 -7.224 -2.198 1.591 H19 8WC 47 8WC H20 H20 H 0 1 N N N -0.004 -55.272 -31.219 -7.086 -2.202 -0.183 H20 8WC 48 8WC H21 H21 H 0 1 N N N 0.143 -51.085 -31.211 -7.933 -0.337 -1.457 H21 8WC 49 8WC H22 H22 H 0 1 N N N 0.270 -51.954 -32.778 -8.693 1.036 -0.618 H22 8WC 50 8WC H23 H23 H 0 1 N N N 2.318 -52.027 -30.507 -6.511 1.643 0.380 H23 8WC 51 8WC H24 H24 H 0 1 N N N 2.475 -51.122 -32.050 -6.403 1.607 -1.397 H24 8WC 52 8WC H25 H25 H 0 1 N N N 5.414 -49.927 -33.649 -2.343 2.198 -0.049 H25 8WC 53 8WC H26 H26 H 0 1 N N N 9.046 -50.351 -36.675 2.909 0.084 1.249 H26 8WC 54 # 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 8WC C C1 SING N N 1 8WC C1 C4 DOUB Y N 2 8WC C1 C2 SING Y N 3 8WC C4 C5 SING Y N 4 8WC N C13 TRIP N N 5 8WC C13 C12 SING N N 6 8WC C2 C3 DOUB Y N 7 8WC C5 C6 DOUB Y N 8 8WC C12 C14 DOUB Y N 9 8WC C12 C11 SING Y N 10 8WC C14 C15 SING Y N 11 8WC C11 C10 DOUB Y N 12 8WC C3 C6 SING Y N 13 8WC C6 C7 SING N N 14 8WC C15 C9 DOUB Y N 15 8WC C10 C9 SING Y N 16 8WC C9 C8 SING N N 17 8WC C7 C8 DOUB Y N 18 8WC C7 N2 SING Y N 19 8WC C8 C16 SING Y N 20 8WC N2 C24 DOUB Y N 21 8WC C16 C17 DOUB Y N 22 8WC C24 C17 SING Y N 23 8WC C17 O SING N N 24 8WC O C18 SING N N 25 8WC C19 C18 SING N N 26 8WC C19 C23 SING N N 27 8WC C19 C20 SING N N 28 8WC C21 C20 SING N N 29 8WC C21 N1 SING N N 30 8WC C22 C23 SING N N 31 8WC C22 N1 SING N N 32 8WC C4 H1 SING N N 33 8WC C5 H2 SING N N 34 8WC N1 H3 SING N N 35 8WC C10 H5 SING N N 36 8WC C11 H6 SING N N 37 8WC C14 H7 SING N N 38 8WC C15 H8 SING N N 39 8WC C H9 SING N N 40 8WC C H10 SING N N 41 8WC C H11 SING N N 42 8WC C16 H12 SING N N 43 8WC C18 H13 SING N N 44 8WC C18 H14 SING N N 45 8WC C19 H15 SING N N 46 8WC C2 H16 SING N N 47 8WC C20 H17 SING N N 48 8WC C20 H18 SING N N 49 8WC C21 H19 SING N N 50 8WC C21 H20 SING N N 51 8WC C22 H21 SING N N 52 8WC C22 H22 SING N N 53 8WC C23 H23 SING N N 54 8WC C23 H24 SING N N 55 8WC C24 H25 SING N N 56 8WC C3 H26 SING N N 57 # 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 8WC InChI InChI 1.03 "InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3" 8WC InChIKey InChI 1.03 JQPWKVGXPWCDEE-UHFFFAOYSA-N 8WC SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N" 8WC SMILES CACTVS 3.385 "Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N" 8WC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N" 8WC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#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 8WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WC "Create component" 2017-10-13 PDBJ 8WC "Modify atom id" 2018-05-28 PDBJ 8WC "Initial release" 2018-07-04 RCSB #