data_26L # _chem_comp.id 26L _chem_comp.name "(1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-02 _chem_comp.pdbx_modified_date 2013-09-06 _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 357.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26L _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 4MBL _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 26L N1 N1 N 0 1 N N N 39.757 5.391 4.856 4.562 -1.413 -1.701 N1 26L 1 26L C1 C1 C 0 1 N N R 40.372 4.127 5.287 4.131 -1.905 -0.386 C1 26L 2 26L C6 C6 C 0 1 N N R 39.993 2.958 4.378 2.989 -1.030 0.136 C6 26L 3 26L C5 C5 C 0 1 N N N 40.525 1.645 4.947 2.539 -1.542 1.506 C5 26L 4 26L C4 C4 C 0 1 N N N 42.052 1.697 5.056 2.056 -2.988 1.376 C4 26L 5 26L C3 C3 C 0 1 N N N 42.542 2.936 5.848 3.198 -3.862 0.855 C3 26L 6 26L C2 C2 C 0 1 N N N 41.888 4.247 5.373 3.647 -3.350 -0.515 C2 26L 7 26L N2 N2 N 0 1 N N N 38.605 2.947 3.974 3.452 0.355 0.260 N2 26L 8 26L C7 C7 C 0 1 Y N N 38.350 3.096 2.632 2.542 1.396 0.203 C7 26L 9 26L C22 C22 C 0 1 Y N N 37.069 3.411 2.205 2.988 2.729 0.322 C22 26L 10 26L C21 C21 C 0 1 Y N N 36.792 3.467 0.867 2.089 3.736 0.264 C21 26L 11 26L N5 N5 N 0 1 Y N N 37.863 3.287 0.007 0.764 3.441 0.092 N5 26L 12 26L C8 C8 C 0 1 Y N N 39.127 3.030 0.510 0.366 2.136 -0.020 C8 26L 13 26L N3 N3 N 0 1 Y N N 39.369 2.917 1.811 1.258 1.142 0.031 N3 26L 14 26L N4 N4 N 0 1 Y N N 37.841 3.402 -1.340 -0.375 4.249 0.003 N4 26L 15 26L C20 C20 C 0 1 Y N N 39.127 3.109 -1.728 -1.431 3.491 -0.157 C20 26L 16 26L C9 C9 C 0 1 Y N N 39.988 2.929 -0.629 -1.026 2.151 -0.186 C9 26L 17 26L C10 C10 C 0 1 Y N N 41.448 2.618 -0.665 -1.904 0.970 -0.349 C10 26L 18 26L C19 C19 C 0 1 Y N N 42.134 2.581 -1.883 -1.585 -0.009 -1.307 C19 26L 19 26L C18 C18 C 0 1 Y N N 43.462 2.262 -1.936 -2.374 -1.100 -1.476 C18 26L 20 26L C17 C17 C 0 1 Y N N 44.196 1.989 -0.752 -3.528 -1.263 -0.687 C17 26L 21 26L C12 C12 C 0 1 Y N N 43.513 2.034 0.492 -3.859 -0.283 0.282 C12 26L 22 26L C11 C11 C 0 1 Y N N 42.132 2.359 0.504 -3.028 0.836 0.446 C11 26L 23 26L C16 C16 C 0 1 Y N N 45.599 1.754 -0.748 -4.360 -2.384 -0.843 C16 26L 24 26L C15 C15 C 0 1 Y N N 46.262 1.501 0.423 -5.469 -2.515 -0.065 C15 26L 25 26L C14 C14 C 0 1 Y N N 45.591 1.521 1.632 -5.796 -1.552 0.887 C14 26L 26 26L C13 C13 C 0 1 Y N N 44.241 1.758 1.678 -5.013 -0.452 1.067 C13 26L 27 26L H1 H1 H 0 1 N N N 40.032 6.125 5.477 5.316 -1.975 -2.068 H1 26L 28 26L H2 H2 H 0 1 N N N 40.059 5.609 3.928 3.788 -1.382 -2.348 H2 26L 29 26L H4 H4 H 0 1 N N N 40.002 3.893 6.296 4.968 -1.862 0.310 H4 26L 30 26L H5 H5 H 0 1 N N N 40.570 3.120 3.456 2.151 -1.072 -0.561 H5 26L 31 26L H6 H6 H 0 1 N N N 40.095 1.481 5.946 3.377 -1.500 2.202 H6 26L 32 26L H7 H7 H 0 1 N N N 40.236 0.817 4.283 1.726 -0.919 1.877 H7 26L 33 26L H8 H8 H 0 1 N N N 42.401 0.788 5.568 1.736 -3.352 2.352 H8 26L 34 26L H9 H9 H 0 1 N N N 42.478 1.733 4.043 1.219 -3.030 0.680 H9 26L 35 26L H10 H10 H 0 1 N N N 42.303 2.790 6.912 4.035 -3.820 1.551 H10 26L 36 26L H11 H11 H 0 1 N N N 43.632 3.023 5.725 2.854 -4.892 0.762 H11 26L 37 26L H12 H12 H 0 1 N N N 42.282 4.500 4.378 2.810 -3.393 -1.212 H12 26L 38 26L H13 H13 H 0 1 N N N 42.142 5.048 6.083 4.461 -3.974 -0.887 H13 26L 39 26L H14 H14 H 0 1 N N N 38.144 3.693 4.454 4.396 0.541 0.382 H14 26L 40 26L H15 H15 H 0 1 N N N 36.292 3.612 2.927 4.038 2.943 0.458 H15 26L 41 26L H16 H16 H 0 1 N N N 35.791 3.642 0.500 2.412 4.763 0.354 H16 26L 42 26L H17 H17 H 0 1 N N N 39.441 3.026 -2.758 -2.448 3.842 -0.255 H17 26L 43 26L H18 H18 H 0 1 N N N 41.606 2.808 -2.797 -0.702 0.110 -1.917 H18 26L 44 26L H19 H19 H 0 1 N N N 43.960 2.217 -2.893 -2.116 -1.843 -2.216 H19 26L 45 26L H20 H20 H 0 1 N N N 41.607 2.404 1.446 -3.266 1.588 1.184 H20 26L 46 26L H21 H21 H 0 1 N N N 46.147 1.775 -1.678 -4.121 -3.139 -1.578 H21 26L 47 26L H22 H22 H 0 1 N N N 47.320 1.284 0.402 -6.107 -3.378 -0.188 H22 26L 48 26L H23 H23 H 0 1 N N N 46.135 1.348 2.549 -6.682 -1.679 1.491 H23 26L 49 26L H24 H24 H 0 1 N N N 43.727 1.734 2.627 -5.278 0.286 1.810 H24 26L 50 # 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 26L C18 C19 DOUB Y N 1 26L C18 C17 SING Y N 2 26L C19 C10 SING Y N 3 26L C20 N4 DOUB Y N 4 26L C20 C9 SING Y N 5 26L N4 N5 SING Y N 6 26L C17 C16 DOUB Y N 7 26L C17 C12 SING Y N 8 26L C16 C15 SING Y N 9 26L C10 C9 SING N N 10 26L C10 C11 DOUB Y N 11 26L C9 C8 DOUB Y N 12 26L N5 C8 SING Y N 13 26L N5 C21 SING Y N 14 26L C15 C14 DOUB Y N 15 26L C12 C11 SING Y N 16 26L C12 C13 DOUB Y N 17 26L C8 N3 SING Y N 18 26L C21 C22 DOUB Y N 19 26L C14 C13 SING Y N 20 26L N3 C7 DOUB Y N 21 26L C22 C7 SING Y N 22 26L C7 N2 SING N N 23 26L N2 C6 SING N N 24 26L C6 C5 SING N N 25 26L C6 C1 SING N N 26 26L N1 C1 SING N N 27 26L C5 C4 SING N N 28 26L C4 C3 SING N N 29 26L C1 C2 SING N N 30 26L C2 C3 SING N N 31 26L N1 H1 SING N N 32 26L N1 H2 SING N N 33 26L C1 H4 SING N N 34 26L C6 H5 SING N N 35 26L C5 H6 SING N N 36 26L C5 H7 SING N N 37 26L C4 H8 SING N N 38 26L C4 H9 SING N N 39 26L C3 H10 SING N N 40 26L C3 H11 SING N N 41 26L C2 H12 SING N N 42 26L C2 H13 SING N N 43 26L N2 H14 SING N N 44 26L C22 H15 SING N N 45 26L C21 H16 SING N N 46 26L C20 H17 SING N N 47 26L C19 H18 SING N N 48 26L C18 H19 SING N N 49 26L C11 H20 SING N N 50 26L C16 H21 SING N N 51 26L C15 H22 SING N N 52 26L C14 H23 SING N N 53 26L C13 H24 SING N N 54 # 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 26L SMILES ACDLabs 12.01 "n1c(ccn2ncc(c12)c4cc3ccccc3cc4)NC5CCCCC5N" 26L InChI InChI 1.03 "InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1" 26L InChIKey InChI 1.03 LODPYXJMYAQIRB-WOJBJXKFSA-N 26L SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCCC[C@H]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2" 26L SMILES CACTVS 3.385 "N[CH]1CCCC[CH]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2" 26L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)N[C@@H]5CCCC[C@H]5N" 26L SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)NC5CCCCC5N" # 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 26L "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine" 26L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2R)-N2-(3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26L "Create component" 2013-09-02 RCSB 26L "Initial release" 2013-09-11 RCSB #