data_49L # _chem_comp.id 49L _chem_comp.name "N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H38 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _chem_comp.pdbx_modified_date 2015-04-17 _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 442.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49L _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 4Y30 _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 49L C1 C1 C 0 1 N N N 49.644 -25.367 8.428 -5.056 3.566 -0.345 C1 49L 1 49L O1 O1 O 0 1 N N N 40.114 -19.757 8.233 4.500 -1.446 0.007 O1 49L 2 49L C2 C2 C 0 1 N N N 50.221 -25.820 9.773 -5.541 2.538 0.679 C2 49L 3 49L N2 N1 N 0 1 Y N N 48.442 -23.030 14.463 -6.941 -2.917 -0.735 N2 49L 4 49L C3 C3 C 0 1 N N N 48.037 -26.064 10.877 -7.001 1.436 -0.907 C3 49L 5 49L C4 C4 C 0 1 N N N 49.286 -23.929 11.091 -6.094 0.198 0.966 C4 49L 6 49L C5 C5 C 0 1 Y N N 48.686 -23.525 12.394 -6.168 -1.122 0.242 C5 49L 7 49L C6 C6 C 0 1 Y N N 49.369 -23.428 13.585 -7.297 -1.780 -0.098 C6 49L 8 49L C7 C7 C 0 1 Y N N 47.337 -23.183 12.693 -5.071 -1.887 -0.201 C7 49L 9 49L C8 C8 C 0 1 Y N N 46.173 -23.105 11.817 -3.639 -1.537 -0.036 C8 49L 10 49L N1 N2 N 0 1 N N N 49.367 -25.411 10.929 -5.854 1.276 -0.004 N1 49L 11 49L N N3 N 0 1 N N N 50.611 -25.496 7.343 -4.743 4.828 0.338 N 49L 12 49L C C9 C 0 1 N N N 49.939 -25.307 6.072 -4.274 5.840 -0.617 C 49L 13 49L N3 N4 N 0 1 Y N N 47.214 -22.898 13.965 -5.542 -2.968 -0.786 N3 49L 14 49L C24 C10 C 0 1 Y N N 46.206 -22.337 10.648 -3.234 -0.205 -0.095 C24 49L 15 49L C23 C11 C 0 1 Y N N 45.087 -22.270 9.800 -1.903 0.118 0.064 C23 49L 16 49L C11 C12 C 0 1 Y N N 43.927 -22.967 10.148 -0.966 -0.883 0.282 C11 49L 17 49L C10 C13 C 0 1 Y N N 43.891 -23.718 11.304 -1.366 -2.211 0.341 C10 49L 18 49L C9 C14 C 0 1 Y N N 44.997 -23.782 12.136 -2.696 -2.540 0.183 C9 49L 19 49L O O2 O 0 1 N N N 42.773 -23.025 9.418 0.345 -0.562 0.438 O 49L 20 49L C12 C15 C 0 1 N N N 42.590 -22.165 8.280 1.237 -1.624 0.783 C12 49L 21 49L C15 C16 C 0 1 N N N 41.165 -22.113 7.662 2.131 -2.081 -0.381 C15 49L 22 49L C14 C17 C 0 1 N N N 40.841 -20.957 8.641 3.139 -1.015 0.078 C14 49L 23 49L C13 C18 C 0 1 N N N 42.361 -20.704 8.707 2.522 -1.148 1.480 C13 49L 24 49L C16 C19 C 0 1 N N N 39.529 -19.680 6.929 5.432 -0.391 -0.240 C16 49L 25 49L C17 C20 C 0 1 N N N 38.224 -18.866 6.925 6.849 -0.965 -0.294 C17 49L 26 49L C18 C21 C 0 1 N N N 37.685 -18.346 8.294 7.846 0.165 -0.559 C18 49L 27 49L C22 C22 C 0 1 N N N 37.409 -19.392 9.408 9.250 -0.422 -0.738 C22 49L 28 49L C21 C23 C 0 1 N N N 36.223 -20.300 9.079 10.252 0.719 -0.924 C21 49L 29 49L O2 O3 O 0 1 N N N 35.046 -19.530 8.800 10.189 1.596 0.203 O2 49L 30 49L C20 C24 C 0 1 N N N 35.179 -18.507 7.807 8.913 2.211 0.392 C20 49L 31 49L C19 C25 C 0 1 N N N 36.365 -17.580 8.077 7.856 1.129 0.631 C19 49L 32 49L H1 H1 H 0 1 N N N 49.341 -24.313 8.509 -4.162 3.189 -0.842 H1 49L 33 49L H2 H2 H 0 1 N N N 48.764 -25.984 8.194 -5.838 3.737 -1.086 H2 49L 34 49L H3 H3 H 0 1 N N N 50.307 -26.917 9.769 -4.759 2.366 1.420 H3 49L 35 49L H4 H4 H 0 1 N N N 51.219 -25.374 9.897 -6.436 2.914 1.176 H4 49L 36 49L H5 H5 H 0 1 N N N 48.655 -22.845 15.422 -7.548 -3.584 -1.091 H5 49L 37 49L H6 H6 H 0 1 N N N 47.436 -25.742 11.740 -6.769 2.191 -1.658 H6 49L 38 49L H7 H7 H 0 1 N N N 47.525 -25.779 9.946 -7.212 0.487 -1.399 H7 49L 39 49L H8 H8 H 0 1 N N N 48.164 -27.156 10.906 -7.874 1.749 -0.334 H8 49L 40 49L H9 H9 H 0 1 N N N 50.302 -23.512 11.027 -7.034 0.380 1.486 H9 49L 41 49L H10 H10 H 0 1 N N N 48.669 -23.519 10.277 -5.278 0.171 1.688 H10 49L 42 49L H11 H11 H 0 1 N N N 50.414 -23.628 13.769 -8.307 -1.455 0.104 H11 49L 43 49L H13 H13 H 0 1 N N N 51.023 -26.407 7.370 -4.068 4.683 1.073 H13 49L 44 49L H15 H15 H 0 1 N N N 50.667 -25.404 5.253 -4.049 6.765 -0.085 H15 49L 45 49L H16 H16 H 0 1 N N N 49.154 -26.068 5.956 -3.374 5.480 -1.116 H16 49L 46 49L H17 H17 H 0 1 N N N 49.486 -24.305 6.042 -5.050 6.028 -1.360 H17 49L 47 49L H18 H18 H 0 1 N N N 47.102 -21.789 10.394 -3.963 0.574 -0.265 H18 49L 48 49L H19 H19 H 0 1 N N N 45.123 -21.687 8.891 -1.589 1.150 0.019 H19 49L 49 49L H20 H20 H 0 1 N N N 42.994 -24.260 11.563 -0.635 -2.987 0.511 H20 49L 50 49L H21 H21 H 0 1 N N N 44.947 -24.364 13.044 -3.007 -3.573 0.234 H21 49L 51 49L H22 H22 H 0 1 N N N 43.373 -22.261 7.513 0.738 -2.444 1.301 H22 49L 52 49L H23 H23 H 0 1 N N N 41.138 -21.832 6.599 2.497 -3.103 -0.276 H23 49L 53 49L H24 H24 H 0 1 N N N 40.567 -23.023 7.816 1.703 -1.884 -1.364 H24 49L 54 49L H25 H25 H 0 1 N N N 40.472 -21.354 9.598 2.980 -0.038 -0.380 H25 49L 55 49L H26 H26 H 0 1 N N N 42.737 -20.461 9.712 2.410 -0.196 2.000 H26 49L 56 49L H27 H27 H 0 1 N N N 42.728 -19.958 7.987 2.996 -1.914 2.094 H27 49L 57 49L H28 H28 H 0 1 N N N 39.312 -20.699 6.577 5.196 0.086 -1.191 H28 49L 58 49L H29 H29 H 0 1 N N N 40.247 -19.202 6.246 5.368 0.345 0.562 H29 49L 59 49L H30 H30 H 0 1 N N N 38.387 -17.988 6.282 7.084 -1.442 0.657 H30 49L 60 49L H31 H31 H 0 1 N N N 37.442 -19.502 6.485 6.912 -1.701 -1.096 H31 49L 61 49L H32 H32 H 0 1 N N N 38.423 -17.632 8.688 7.558 0.702 -1.463 H32 49L 62 49L H33 H33 H 0 1 N N N 38.306 -20.016 9.536 9.517 -1.002 0.145 H33 49L 63 49L H34 H34 H 0 1 N N N 37.196 -18.860 10.347 9.265 -1.069 -1.616 H34 49L 64 49L H35 H35 H 0 1 N N N 36.026 -20.959 9.937 11.259 0.309 -1.009 H35 49L 65 49L H36 H36 H 0 1 N N N 36.471 -20.910 8.198 10.008 1.274 -1.830 H36 49L 66 49L H37 H37 H 0 1 N N N 34.258 -17.906 7.794 8.954 2.876 1.255 H37 49L 67 49L H38 H38 H 0 1 N N N 35.320 -18.984 6.826 8.651 2.785 -0.497 H38 49L 68 49L H39 H39 H 0 1 N N N 36.487 -16.906 7.216 6.876 1.594 0.731 H39 49L 69 49L H40 H40 H 0 1 N N N 36.150 -16.988 8.979 8.096 0.581 1.542 H40 49L 70 # 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 49L C N SING N N 1 49L C17 C16 SING N N 2 49L C17 C18 SING N N 3 49L C16 O1 SING N N 4 49L N C1 SING N N 5 49L C15 C12 SING N N 6 49L C15 C14 SING N N 7 49L C20 C19 SING N N 8 49L C20 O2 SING N N 9 49L C19 C18 SING N N 10 49L O1 C14 SING N N 11 49L C12 C13 SING N N 12 49L C12 O SING N N 13 49L C18 C22 SING N N 14 49L C1 C2 SING N N 15 49L C14 C13 SING N N 16 49L O2 C21 SING N N 17 49L C21 C22 SING N N 18 49L O C11 SING N N 19 49L C2 N1 SING N N 20 49L C23 C11 DOUB Y N 21 49L C23 C24 SING Y N 22 49L C11 C10 SING Y N 23 49L C24 C8 DOUB Y N 24 49L C3 N1 SING N N 25 49L N1 C4 SING N N 26 49L C4 C5 SING N N 27 49L C10 C9 DOUB Y N 28 49L C8 C9 SING Y N 29 49L C8 C7 SING N N 30 49L C5 C7 SING Y N 31 49L C5 C6 DOUB Y N 32 49L C7 N3 DOUB Y N 33 49L C6 N2 SING Y N 34 49L N3 N2 SING Y N 35 49L C1 H1 SING N N 36 49L C1 H2 SING N N 37 49L C2 H3 SING N N 38 49L C2 H4 SING N N 39 49L N2 H5 SING N N 40 49L C3 H6 SING N N 41 49L C3 H7 SING N N 42 49L C3 H8 SING N N 43 49L C4 H9 SING N N 44 49L C4 H10 SING N N 45 49L C6 H11 SING N N 46 49L N H13 SING N N 47 49L C H15 SING N N 48 49L C H16 SING N N 49 49L C H17 SING N N 50 49L C24 H18 SING N N 51 49L C23 H19 SING N N 52 49L C10 H20 SING N N 53 49L C9 H21 SING N N 54 49L C12 H22 SING N N 55 49L C15 H23 SING N N 56 49L C15 H24 SING N N 57 49L C14 H25 SING N N 58 49L C13 H26 SING N N 59 49L C13 H27 SING N N 60 49L C16 H28 SING N N 61 49L C16 H29 SING N N 62 49L C17 H30 SING N N 63 49L C17 H31 SING N N 64 49L C18 H32 SING N N 65 49L C22 H33 SING N N 66 49L C22 H34 SING N N 67 49L C21 H35 SING N N 68 49L C21 H36 SING N N 69 49L C20 H37 SING N N 70 49L C20 H38 SING N N 71 49L C19 H39 SING N N 72 49L C19 H40 SING N N 73 # 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 49L SMILES ACDLabs 12.01 "O(CCC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)cc3)C4" 49L InChI InChI 1.03 "InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)/t23-,24-" 49L InChIKey InChI 1.03 QMDKVNSQXPVCRD-RQNOJGIXSA-N 49L SMILES_CANONICAL CACTVS 3.385 "CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2" 49L SMILES CACTVS 3.385 "CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)OCCC4CCOCC4)cc2" 49L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4" 49L SMILES "OpenEye OEToolkits" 1.9.2 "CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4" # 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 49L "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine" 49L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N,N'-dimethyl-N'-[[3-[4-[3-[2-(oxan-4-yl)ethoxy]cyclobutyl]oxyphenyl]-1H-pyrazol-4-yl]methyl]ethane-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 49L "Create component" 2015-02-17 RCSB 49L "Initial release" 2015-04-22 RCSB #