data_XNH # _chem_comp.id XNH _chem_comp.name "(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-17 _chem_comp.pdbx_modified_date 2016-09-16 _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 479.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XNH _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 5KHM _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 XNH C1 C1 C 0 1 Y N N 61.898 50.873 126.236 -8.084 -0.114 -1.357 C1 XNH 1 XNH C2 C2 C 0 1 Y N N 62.932 49.080 126.802 -7.533 1.637 -0.178 C2 XNH 2 XNH C3 C3 C 0 1 Y N N 63.612 48.247 127.722 -6.746 2.394 0.712 C3 XNH 3 XNH N6 N1 N 0 1 N N N 62.304 50.708 142.589 8.123 1.920 -0.334 N6 XNH 4 XNH C7 C4 C 0 1 N N N 61.966 51.246 132.327 -2.336 -1.514 0.627 C7 XNH 5 XNH C8 C5 C 0 1 N N N 62.882 50.753 133.432 -1.381 -0.795 1.582 C8 XNH 6 XNH C9 C6 C 0 1 N N N 63.752 49.624 132.886 -1.781 0.678 1.694 C9 XNH 7 XNH C10 C7 C 0 1 N N N 64.525 50.071 131.641 -3.200 0.775 2.265 C10 XNH 8 XNH C11 C8 C 0 1 Y N N 62.164 50.443 134.727 0.027 -0.893 1.053 C11 XNH 9 XNH C12 C9 C 0 1 Y N N 61.859 51.461 135.620 0.337 -0.363 -0.186 C12 XNH 10 XNH C13 C10 C 0 1 Y N N 61.210 51.200 136.810 1.627 -0.453 -0.673 C13 XNH 11 XNH C14 C11 C 0 1 Y N N 60.880 49.902 137.138 2.611 -1.075 0.082 C14 XNH 12 XNH C15 C12 C 0 1 N N N 59.834 48.575 138.849 4.841 -1.817 0.435 C15 XNH 13 XNH C16 C13 C 0 1 N N N 59.277 48.855 140.211 6.202 -1.820 -0.264 C16 XNH 14 XNH C19 C14 C 0 1 N N N 63.433 51.412 143.195 8.758 3.239 -0.403 C19 XNH 15 XNH C20 C15 C 0 1 N N N 62.183 49.382 142.744 8.452 1.003 -1.250 C20 XNH 16 XNH C21 C16 C 0 1 N N R 61.004 48.668 142.115 7.886 -0.389 -1.246 C21 XNH 17 XNH C22 C17 C 0 1 N N N 60.045 48.226 143.212 8.933 -1.360 -0.696 C22 XNH 18 XNH C24 C18 C 0 1 Y N N 61.822 49.141 135.076 1.007 -1.509 1.810 C24 XNH 19 XNH O2 O1 O 0 1 N N N 62.939 48.729 143.434 9.239 1.309 -2.120 O2 XNH 20 XNH C18 C19 C 0 1 N N N 61.349 51.546 141.862 7.163 1.664 0.737 C18 XNH 21 XNH C17 C20 C 0 1 N N N 60.088 50.826 141.411 6.969 0.158 0.918 C17 XNH 22 XNH N5 N2 N 0 1 N N N 60.364 49.431 141.028 6.684 -0.440 -0.403 N5 XNH 23 XNH O1 O2 O 0 1 N N N 60.248 49.846 138.347 3.880 -1.164 -0.396 O1 XNH 24 XNH C23 C21 C 0 1 Y N N 61.156 48.872 136.254 2.297 -1.605 1.324 C23 XNH 25 XNH C6 C22 C 0 1 N N N 62.777 51.694 131.119 -3.761 -1.442 1.186 C6 XNH 26 XNH N4 N3 N 0 1 N N N 63.632 50.611 130.605 -4.101 -0.034 1.433 N4 XNH 27 XNH C5 C23 C 0 1 Y N N 63.439 50.041 129.334 -5.254 0.522 0.889 C5 XNH 28 XNH C4 C24 C 0 1 Y N N 63.867 48.729 128.967 -5.622 1.838 1.236 C4 XNH 29 XNH N2 N4 N 0 1 Y N N 62.829 50.867 128.536 -5.986 -0.185 0.061 N2 XNH 30 XNH N3 N5 N 0 1 Y N N 62.586 50.342 127.256 -7.147 0.354 -0.495 N3 XNH 31 XNH N1 N6 N 0 1 Y N N 62.508 48.918 125.562 -8.649 1.878 -0.843 N1 XNH 32 XNH N N7 N 0 1 Y N N 61.840 50.098 125.190 -8.967 0.842 -1.538 N XNH 33 XNH O O3 O 0 1 N N N 61.400 52.100 126.370 -8.103 -1.344 -1.933 O XNH 34 XNH C C25 C 0 1 N N N 60.409 52.499 125.391 -9.190 -1.630 -2.815 C XNH 35 XNH H1 H1 H 0 1 N N N 63.921 47.251 127.441 -7.031 3.402 0.974 H1 XNH 36 XNH H2 H2 H 0 1 N N N 61.374 52.095 132.700 -2.304 -1.033 -0.350 H2 XNH 37 XNH H3 H3 H 0 1 N N N 61.290 50.431 132.027 -2.036 -2.557 0.530 H3 XNH 38 XNH H4 H4 H 0 1 N N N 63.568 51.584 133.654 -1.432 -1.261 2.566 H4 XNH 39 XNH H5 H5 H 0 1 N N N 63.109 48.771 132.622 -1.087 1.195 2.356 H5 XNH 40 XNH H6 H6 H 0 1 N N N 64.469 49.316 133.662 -1.754 1.138 0.706 H6 XNH 41 XNH H7 H7 H 0 1 N N N 65.066 49.206 131.229 -3.209 0.398 3.287 H7 XNH 42 XNH H8 H8 H 0 1 N N N 65.246 50.850 131.931 -3.526 1.815 2.256 H8 XNH 43 XNH H9 H9 H 0 1 N N N 62.135 52.477 135.379 -0.429 0.120 -0.773 H9 XNH 44 XNH H10 H10 H 0 1 N N N 60.962 52.009 137.481 1.868 -0.040 -1.641 H10 XNH 45 XNH H11 H11 H 0 1 N N N 59.063 48.136 138.199 4.525 -2.844 0.619 H11 XNH 46 XNH H12 H12 H 0 1 N N N 60.691 47.889 138.916 4.922 -1.287 1.384 H12 XNH 47 XNH H13 H13 H 0 1 N N N 58.445 49.570 140.136 6.914 -2.395 0.328 H13 XNH 48 XNH H14 H14 H 0 1 N N N 58.918 47.921 140.669 6.102 -2.272 -1.251 H14 XNH 49 XNH H15 H15 H 0 1 N N N 64.082 50.689 143.712 9.446 3.266 -1.249 H15 XNH 50 XNH H16 H16 H 0 1 N N N 64.008 51.926 142.411 7.993 4.004 -0.532 H16 XNH 51 XNH H17 H17 H 0 1 N N N 63.058 52.151 143.918 9.308 3.426 0.519 H17 XNH 52 XNH H18 H18 H 0 1 N N N 61.403 47.747 141.665 7.626 -0.676 -2.264 H18 XNH 53 XNH H19 H19 H 0 1 N N N 60.599 47.666 143.980 9.198 -1.072 0.321 H19 XNH 54 XNH H20 H20 H 0 1 N N N 59.578 49.111 143.669 8.524 -2.371 -0.693 H20 XNH 55 XNH H21 H21 H 0 1 N N N 59.265 47.582 142.780 9.823 -1.330 -1.325 H21 XNH 56 XNH H22 H22 H 0 1 N N N 62.082 48.328 134.415 0.763 -1.918 2.779 H22 XNH 57 XNH H23 H23 H 0 1 N N N 61.853 51.946 140.970 7.534 2.096 1.666 H23 XNH 58 XNH H24 H24 H 0 1 N N N 61.053 52.377 142.519 6.207 2.122 0.482 H24 XNH 59 XNH H25 H25 H 0 1 N N N 59.665 51.356 140.545 7.875 -0.280 1.336 H25 XNH 60 XNH H26 H26 H 0 1 N N N 59.360 50.832 142.236 6.131 -0.025 1.590 H26 XNH 61 XNH H28 H28 H 0 1 N N N 60.851 47.862 136.486 3.062 -2.086 1.916 H28 XNH 62 XNH H29 H29 H 0 1 N N N 63.413 52.542 131.412 -4.458 -1.865 0.463 H29 XNH 63 XNH H30 H30 H 0 1 N N N 62.086 52.011 130.324 -3.816 -2.002 2.119 H30 XNH 64 XNH H31 H31 H 0 1 N N N 64.396 48.117 129.682 -5.008 2.407 1.919 H31 XNH 65 XNH H32 H32 H 0 1 N N N 60.075 53.525 125.604 -10.131 -1.547 -2.271 H32 XNH 66 XNH H33 H33 H 0 1 N N N 60.851 52.459 124.385 -9.184 -0.920 -3.642 H33 XNH 67 XNH H34 H34 H 0 1 N N N 59.549 51.815 125.441 -9.085 -2.643 -3.204 H34 XNH 68 # 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 XNH N N1 SING Y N 1 XNH N C1 DOUB Y N 2 XNH C O SING N N 3 XNH N1 C2 DOUB Y N 4 XNH C1 O SING N N 5 XNH C1 N3 SING Y N 6 XNH C2 N3 SING Y N 7 XNH C2 C3 SING Y N 8 XNH N3 N2 SING Y N 9 XNH C3 C4 DOUB Y N 10 XNH N2 C5 DOUB Y N 11 XNH C4 C5 SING Y N 12 XNH C5 N4 SING N N 13 XNH N4 C6 SING N N 14 XNH N4 C10 SING N N 15 XNH C6 C7 SING N N 16 XNH C10 C9 SING N N 17 XNH C7 C8 SING N N 18 XNH C9 C8 SING N N 19 XNH C8 C11 SING N N 20 XNH C11 C24 DOUB Y N 21 XNH C11 C12 SING Y N 22 XNH C24 C23 SING Y N 23 XNH C12 C13 DOUB Y N 24 XNH C23 C14 DOUB Y N 25 XNH C13 C14 SING Y N 26 XNH C14 O1 SING N N 27 XNH O1 C15 SING N N 28 XNH C15 C16 SING N N 29 XNH C16 N5 SING N N 30 XNH N5 C17 SING N N 31 XNH N5 C21 SING N N 32 XNH C17 C18 SING N N 33 XNH C18 N6 SING N N 34 XNH C21 C20 SING N N 35 XNH C21 C22 SING N N 36 XNH N6 C20 SING N N 37 XNH N6 C19 SING N N 38 XNH C20 O2 DOUB N N 39 XNH C3 H1 SING N N 40 XNH C7 H2 SING N N 41 XNH C7 H3 SING N N 42 XNH C8 H4 SING N N 43 XNH C9 H5 SING N N 44 XNH C9 H6 SING N N 45 XNH C10 H7 SING N N 46 XNH C10 H8 SING N N 47 XNH C12 H9 SING N N 48 XNH C13 H10 SING N N 49 XNH C15 H11 SING N N 50 XNH C15 H12 SING N N 51 XNH C16 H13 SING N N 52 XNH C16 H14 SING N N 53 XNH C19 H15 SING N N 54 XNH C19 H16 SING N N 55 XNH C19 H17 SING N N 56 XNH C21 H18 SING N N 57 XNH C22 H19 SING N N 58 XNH C22 H20 SING N N 59 XNH C22 H21 SING N N 60 XNH C24 H22 SING N N 61 XNH C18 H23 SING N N 62 XNH C18 H24 SING N N 63 XNH C17 H25 SING N N 64 XNH C17 H26 SING N N 65 XNH C23 H28 SING N N 66 XNH C6 H29 SING N N 67 XNH C6 H30 SING N N 68 XNH C4 H31 SING N N 69 XNH C H32 SING N N 70 XNH C H33 SING N N 71 XNH C H34 SING N N 72 # 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 XNH InChI InChI 1.03 "InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1" XNH InChIKey InChI 1.03 RSMYFSPOTCDHHJ-GOSISDBHSA-N XNH SMILES_CANONICAL CACTVS 3.385 "COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4" XNH SMILES CACTVS 3.385 "COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4" XNH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C" XNH SMILES "OpenEye OEToolkits" 2.0.5 "CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C" # 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 XNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XNH "Create component" 2016-06-17 RCSB XNH "Initial release" 2016-09-21 RCSB #