data_4YX # _chem_comp.id 4YX _chem_comp.name "N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-26 _chem_comp.pdbx_modified_date 2015-10-23 _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 424.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YX _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 5C8N _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 4YX C4 C1 C 0 1 Y N N -52.730 1.340 -19.787 3.186 1.415 0.519 C4 4YX 1 4YX C5 C2 C 0 1 Y N N -53.719 2.297 -19.976 1.865 1.033 0.747 C5 4YX 2 4YX C11 C3 C 0 1 N N N -50.784 -1.278 -21.336 6.556 0.516 -0.576 C11 4YX 3 4YX C7 C4 C 0 1 Y N N -53.997 1.670 -22.213 2.314 -1.134 0.064 C7 4YX 4 4YX C8 C5 C 0 1 Y N N -53.006 0.700 -22.134 3.643 -0.837 -0.197 C8 4YX 5 4YX C9 C6 C 0 1 Y N N -52.366 0.534 -20.895 4.096 0.455 0.032 C9 4YX 6 4YX C12 C7 C 0 1 N N N -49.345 -0.935 -21.697 6.977 -0.616 0.363 C12 4YX 7 4YX C13 C8 C 0 1 N N N -51.086 -2.742 -21.057 6.356 -0.039 -1.988 C13 4YX 8 4YX N3 N1 N 0 1 Y N N -51.962 0.961 -18.729 3.875 2.577 0.653 N3 4YX 9 4YX C1 C9 C 0 1 N N N -50.214 -0.647 -18.126 6.181 3.457 0.311 C1 4YX 10 4YX C2 C10 C 0 1 Y N N -51.181 -0.015 -19.096 5.113 2.394 0.297 C2 4YX 11 4YX N6 N2 N 0 1 Y N N -54.305 2.429 -21.160 1.481 -0.206 0.517 N6 4YX 12 4YX N10 N3 N 0 1 Y N N -51.389 -0.307 -20.431 5.301 1.104 -0.101 N10 4YX 13 4YX N14 N4 N 0 1 N N N -54.696 1.935 -23.378 1.844 -2.427 -0.161 N14 4YX 14 4YX C15 C11 C 0 1 Y N N -54.786 1.117 -24.482 0.493 -2.708 -0.021 C15 4YX 15 4YX C16 C12 C 0 1 Y N N -55.927 1.206 -25.285 0.027 -4.020 -0.123 C16 4YX 16 4YX C17 C13 C 0 1 Y N N -55.987 0.384 -26.402 -1.327 -4.252 0.023 C17 4YX 17 4YX N18 N5 N 0 1 Y N N -54.971 -0.431 -26.658 -2.138 -3.231 0.255 N18 4YX 18 4YX C19 C14 C 0 1 Y N N -53.891 -0.473 -25.891 -1.669 -1.995 0.348 C19 4YX 19 4YX N20 N6 N 0 1 Y N N -53.800 0.286 -24.816 -0.377 -1.731 0.219 N20 4YX 20 4YX N21 N7 N 0 1 N N N -52.852 -1.345 -26.179 -2.549 -0.956 0.591 N21 4YX 21 4YX C22 C15 C 0 1 N N N -52.566 -1.657 -27.597 -2.442 0.078 -0.447 C22 4YX 22 4YX C23 C16 C 0 1 N N N -51.931 -3.049 -27.618 -3.319 1.274 -0.070 C23 4YX 23 4YX C24 C17 C 0 1 N N N -50.676 -3.108 -26.717 -4.773 0.811 0.067 C24 4YX 24 4YX C25 C18 C 0 1 N N N -50.932 -2.540 -25.300 -4.849 -0.299 1.119 C25 4YX 25 4YX C26 C19 C 0 1 N N N -51.646 -1.169 -25.354 -3.927 -1.449 0.708 C26 4YX 26 4YX C27 C20 C 0 1 N N N -50.263 -4.579 -26.557 -5.646 1.990 0.503 C27 4YX 27 4YX C28 C21 C 0 1 N N N -49.713 -5.127 -27.885 -5.584 3.090 -0.559 C28 4YX 28 4YX N29 N8 N 0 1 N N N -49.176 -6.481 -27.712 -6.366 4.249 -0.108 N29 4YX 29 4YX O30 O1 O 0 1 N N N -49.649 -2.351 -27.394 -5.236 0.313 -1.189 O30 4YX 30 4YX C31 C22 C 0 1 N N N -48.432 -2.084 -26.681 -6.612 -0.073 -1.190 C31 4YX 31 4YX H1 H1 H 0 1 N N N -54.012 2.936 -19.156 1.153 1.756 1.115 H1 4YX 32 4YX H2 H2 H 0 1 N N N -51.316 -1.101 -22.282 7.332 1.282 -0.594 H2 4YX 33 4YX H3 H3 H 0 1 N N N -52.739 0.098 -22.990 4.314 -1.599 -0.565 H3 4YX 34 4YX H4 H4 H 0 1 N N N -49.259 0.147 -21.874 7.955 -0.992 0.063 H4 4YX 35 4YX H5 H5 H 0 1 N N N -48.680 -1.226 -20.870 7.029 -0.240 1.384 H5 4YX 36 4YX H6 H6 H 0 1 N N N -49.056 -1.479 -22.608 6.245 -1.422 0.310 H6 4YX 37 4YX H7 H7 H 0 1 N N N -52.152 -2.856 -20.810 5.580 -0.805 -1.971 H7 4YX 38 4YX H8 H8 H 0 1 N N N -50.850 -3.341 -21.949 6.056 0.767 -2.657 H8 4YX 39 4YX H9 H9 H 0 1 N N N -50.474 -3.088 -20.211 7.290 -0.477 -2.342 H9 4YX 40 4YX H10 H10 H 0 1 N N N -50.303 -0.156 -17.146 6.629 3.508 1.303 H10 4YX 41 4YX H11 H11 H 0 1 N N N -50.446 -1.717 -18.022 6.949 3.211 -0.422 H11 4YX 42 4YX H12 H12 H 0 1 N N N -49.187 -0.529 -18.503 5.737 4.421 0.063 H12 4YX 43 4YX H13 H13 H 0 1 N N N -55.184 2.807 -23.422 2.461 -3.131 -0.415 H13 4YX 44 4YX H14 H14 H 0 1 N N N -56.730 1.887 -25.046 0.710 -4.835 -0.313 H14 4YX 45 4YX H15 H15 H 0 1 N N N -56.848 0.407 -27.053 -1.720 -5.256 -0.051 H15 4YX 46 4YX H16 H16 H 0 1 N N N -51.870 -0.916 -28.016 -1.404 0.401 -0.531 H16 4YX 47 4YX H17 H17 H 0 1 N N N -53.498 -1.656 -28.181 -2.774 -0.330 -1.401 H17 4YX 48 4YX H18 H18 H 0 1 N N N -52.666 -3.784 -27.257 -2.979 1.691 0.878 H18 4YX 49 4YX H19 H19 H 0 1 N N N -51.643 -3.296 -28.650 -3.252 2.034 -0.848 H19 4YX 50 4YX H20 H20 H 0 1 N N N -51.561 -3.248 -24.740 -4.533 0.093 2.086 H20 4YX 51 4YX H21 H21 H 0 1 N N N -49.968 -2.420 -24.785 -5.874 -0.662 1.191 H21 4YX 52 4YX H22 H22 H 0 1 N N N -50.985 -0.416 -25.807 -4.252 -1.850 -0.252 H22 4YX 53 4YX H23 H23 H 0 1 N N N -51.926 -0.848 -24.340 -3.968 -2.235 1.462 H23 4YX 54 4YX H24 H24 H 0 1 N N N -51.140 -5.171 -26.255 -6.676 1.655 0.620 H24 4YX 55 4YX H25 H25 H 0 1 N N N -49.485 -4.655 -25.783 -5.280 2.380 1.453 H25 4YX 56 4YX H26 H26 H 0 1 N N N -48.911 -4.465 -28.243 -4.547 3.388 -0.713 H26 4YX 57 4YX H27 H27 H 0 1 N N N -50.525 -5.154 -28.627 -5.997 2.715 -1.495 H27 4YX 58 4YX H28 H28 H 0 1 N N N -48.825 -6.815 -28.587 -6.043 4.576 0.790 H28 4YX 59 4YX H29 H29 H 0 1 N N N -48.435 -6.462 -27.041 -6.341 4.990 -0.792 H29 4YX 60 4YX H31 H31 H 0 1 N N N -47.752 -1.503 -27.321 -6.862 -0.524 -2.150 H31 4YX 61 4YX H32 H32 H 0 1 N N N -48.659 -1.510 -25.771 -6.787 -0.795 -0.393 H32 4YX 62 4YX H33 H33 H 0 1 N N N -47.953 -3.035 -26.405 -7.235 0.806 -1.028 H33 4YX 63 # 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 4YX C28 N29 SING N N 1 4YX C28 C27 SING N N 2 4YX C23 C22 SING N N 3 4YX C23 C24 SING N N 4 4YX C22 N21 SING N N 5 4YX O30 C24 SING N N 6 4YX O30 C31 SING N N 7 4YX C24 C27 SING N N 8 4YX C24 C25 SING N N 9 4YX N18 C17 DOUB Y N 10 4YX N18 C19 SING Y N 11 4YX C17 C16 SING Y N 12 4YX N21 C19 SING N N 13 4YX N21 C26 SING N N 14 4YX C19 N20 DOUB Y N 15 4YX C26 C25 SING N N 16 4YX C16 C15 DOUB Y N 17 4YX N20 C15 SING Y N 18 4YX C15 N14 SING N N 19 4YX N14 C7 SING N N 20 4YX C7 C8 DOUB Y N 21 4YX C7 N6 SING Y N 22 4YX C8 C9 SING Y N 23 4YX C12 C11 SING N N 24 4YX C11 C13 SING N N 25 4YX C11 N10 SING N N 26 4YX N6 C5 DOUB Y N 27 4YX C9 N10 SING Y N 28 4YX C9 C4 DOUB Y N 29 4YX N10 C2 SING Y N 30 4YX C5 C4 SING Y N 31 4YX C4 N3 SING Y N 32 4YX C2 N3 DOUB Y N 33 4YX C2 C1 SING N N 34 4YX C5 H1 SING N N 35 4YX C11 H2 SING N N 36 4YX C8 H3 SING N N 37 4YX C12 H4 SING N N 38 4YX C12 H5 SING N N 39 4YX C12 H6 SING N N 40 4YX C13 H7 SING N N 41 4YX C13 H8 SING N N 42 4YX C13 H9 SING N N 43 4YX C1 H10 SING N N 44 4YX C1 H11 SING N N 45 4YX C1 H12 SING N N 46 4YX N14 H13 SING N N 47 4YX C16 H14 SING N N 48 4YX C17 H15 SING N N 49 4YX C22 H16 SING N N 50 4YX C22 H17 SING N N 51 4YX C23 H18 SING N N 52 4YX C23 H19 SING N N 53 4YX C25 H20 SING N N 54 4YX C25 H21 SING N N 55 4YX C26 H22 SING N N 56 4YX C26 H23 SING N N 57 4YX C27 H24 SING N N 58 4YX C27 H25 SING N N 59 4YX C28 H26 SING N N 60 4YX C28 H27 SING N N 61 4YX N29 H28 SING N N 62 4YX N29 H29 SING N N 63 4YX C31 H31 SING N N 64 4YX C31 H32 SING N N 65 4YX C31 H33 SING N N 66 # 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 4YX SMILES ACDLabs 12.01 "c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC" 4YX InChI InChI 1.03 "InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)" 4YX InChIKey InChI 1.03 CGDZTEHAPAOWKF-UHFFFAOYSA-N 4YX SMILES_CANONICAL CACTVS 3.385 "COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2" 4YX SMILES CACTVS 3.385 "COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2" 4YX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC" 4YX SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC" # 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 4YX "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine" 4YX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-[4-(2-azanylethyl)-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4YX "Create component" 2015-06-26 RCSB 4YX "Initial release" 2015-10-28 RCSB #