data_2LI # _chem_comp.id 2LI _chem_comp.name "N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 510.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LI _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 ? _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 2LI C4 C4 C 0 1 Y N N 38.310 -1.831 122.524 3.959 2.931 0.420 C4 2LI 1 2LI C5 C5 C 0 1 N N N 38.720 -2.110 121.104 3.920 1.487 0.852 C5 2LI 2 2LI C6 C6 C 0 1 N N S 39.476 -0.911 120.538 2.710 0.816 0.189 C6 2LI 3 2LI C7 C7 C 0 1 Y N N 40.898 -0.795 121.073 2.784 -0.674 0.401 C7 2LI 4 2LI C8 C8 C 0 1 Y N N 41.404 -1.631 122.063 2.132 -1.253 1.474 C8 2LI 5 2LI C10 C10 C 0 1 Y N N 43.524 -0.486 122.033 2.918 -3.408 0.788 C10 2LI 6 2LI C13 C13 C 0 1 N N N 43.931 1.483 120.498 4.348 -3.690 -1.246 C13 2LI 7 2LI C15 C15 C 0 1 N N N 45.182 1.721 121.339 4.267 -5.152 -0.804 C15 2LI 8 2LI C20 C20 C 0 1 N N S 40.958 -3.391 116.498 -2.203 0.643 0.170 C20 2LI 9 2LI C22 C22 C 0 1 N N N 40.459 -5.477 117.677 -2.053 -1.338 1.581 C22 2LI 10 2LI C26 C26 C 0 1 N N N 41.328 -3.330 115.019 -3.469 1.161 0.856 C26 2LI 11 2LI C28 C28 C 0 1 Y N N 41.273 -5.384 113.551 -5.226 -0.599 0.578 C28 2LI 12 2LI F34 F34 F 0 1 N N N 41.219 -7.334 112.187 -6.875 -2.284 0.351 F34 2LI 13 2LI C29 C29 C 0 1 Y N N 41.799 -6.616 113.156 -6.344 -1.111 -0.058 C29 2LI 14 2LI C30 C30 C 0 1 Y N N 42.925 -7.137 113.777 -6.918 -0.421 -1.111 C30 2LI 15 2LI C31 C31 C 0 1 Y N N 43.526 -6.415 114.793 -6.373 0.781 -1.528 C31 2LI 16 2LI F33 F33 F 0 1 N N N 44.603 -6.916 115.393 -6.933 1.456 -2.556 F33 2LI 17 2LI C32 C32 C 0 1 Y N N 43.012 -5.183 115.193 -5.255 1.291 -0.892 C32 2LI 18 2LI C27 C27 C 0 1 Y N N 41.884 -4.664 114.576 -4.682 0.601 0.160 C27 2LI 19 2LI N21 N21 N 0 1 N N N 40.156 -4.575 116.737 -2.114 -0.809 0.343 N21 2LI 20 2LI C23 C23 C 0 1 N N N 39.668 -6.740 117.647 -1.961 -2.832 1.759 C23 2LI 21 2LI O25 O25 O 0 1 N N N 41.352 -5.310 118.492 -2.072 -0.612 2.552 O25 2LI 22 2LI C19 C19 C 0 1 N N R 40.272 -2.114 116.974 -0.975 1.308 0.796 C19 2LI 23 2LI O24 O24 O 0 1 N N N 41.215 -1.055 116.866 -1.062 2.724 0.627 O24 2LI 24 2LI C18 C18 C 0 1 N N N 39.792 -2.283 118.418 0.290 0.789 0.110 C18 2LI 25 2LI N17 N17 N 0 1 N N N 39.493 -1.035 119.088 1.474 1.335 0.788 N17 2LI 26 2LI C35 C35 C 0 1 Y N N 37.842 -2.715 123.479 4.666 3.980 1.003 C35 2LI 27 2LI C3 C3 C 0 1 Y N N 38.341 -0.494 123.134 3.273 3.427 -0.642 C3 2LI 28 2LI N37 N37 N 0 1 Y N N 37.939 -0.607 124.405 3.537 4.742 -0.724 N37 2LI 29 2LI N36 N36 N 0 1 Y N N 37.623 -1.964 124.573 4.416 5.070 0.319 N36 2LI 30 2LI C2 C2 C 0 1 N N N 38.804 0.719 122.392 2.388 2.599 -1.538 C2 2LI 31 2LI C1 C1 C 0 1 N N N 38.729 0.378 120.906 2.716 1.119 -1.312 C1 2LI 32 2LI C9 C9 C 0 1 Y N N 42.706 -1.480 122.530 2.200 -2.620 1.668 C9 2LI 33 2LI C11 C11 C 0 1 Y N N 43.049 0.387 121.059 3.565 -2.830 -0.287 C11 2LI 34 2LI C12 C12 C 0 1 Y N N 41.742 0.210 120.587 3.498 -1.463 -0.482 C12 2LI 35 2LI C16 C16 C 0 1 N N N 43.152 2.788 120.468 5.811 -3.241 -1.255 C16 2LI 36 2LI C14 C14 C 0 1 N N N 44.371 1.099 119.087 3.763 -3.549 -2.653 C14 2LI 37 2LI H5 H5 H 0 1 N N N 39.372 -2.996 121.080 4.835 0.985 0.538 H5 2LI 38 2LI H5A H5A H 0 1 N N N 37.823 -2.295 120.495 3.823 1.430 1.936 H5A 2LI 39 2LI H8 H8 H 0 1 N N N 40.777 -2.408 122.475 1.571 -0.637 2.161 H8 2LI 40 2LI H10 H10 H 0 1 N N N 44.535 -0.385 122.401 2.971 -4.476 0.940 H10 2LI 41 2LI H15 H15 H 0 1 N N N 44.889 2.000 122.362 3.225 -5.472 -0.797 H15 2LI 42 2LI H15A H15A H 0 0 N N N 45.785 0.801 121.368 4.833 -5.774 -1.497 H15A 2LI 43 2LI H15B H15B H 0 0 N N N 45.774 2.534 120.893 4.684 -5.252 0.198 H15B 2LI 44 2LI H20 H20 H 0 1 N N N 41.879 -3.464 117.095 -2.243 0.881 -0.893 H20 2LI 45 2LI H26 H26 H 0 1 N N N 40.431 -3.094 114.428 -3.471 0.847 1.900 H26 2LI 46 2LI H26A H26A H 0 0 N N N 42.087 -2.549 114.865 -3.490 2.250 0.805 H26A 2LI 47 2LI H28 H28 H 0 1 N N N 40.394 -4.990 113.063 -4.780 -1.135 1.403 H28 2LI 48 2LI H30 H30 H 0 1 N N N 43.327 -8.092 113.472 -7.791 -0.820 -1.607 H30 2LI 49 2LI H32 H32 H 0 1 N N N 43.494 -4.631 115.986 -4.829 2.229 -1.217 H32 2LI 50 2LI HN21 HN21 H 0 0 N N N 39.342 -4.723 116.175 -2.098 -1.390 -0.434 HN21 2LI 51 2LI H23 H23 H 0 1 N N N 40.027 -7.417 118.436 -1.921 -3.069 2.822 H23 2LI 52 2LI H23A H23A H 0 0 N N N 38.605 -6.511 117.816 -2.835 -3.305 1.313 H23A 2LI 53 2LI H23B H23B H 0 0 N N N 39.788 -7.224 116.667 -1.059 -3.201 1.270 H23B 2LI 54 2LI H19 H19 H 0 1 N N N 39.388 -1.890 116.360 -0.936 1.070 1.859 H19 2LI 55 2LI HO24 HO24 H 0 0 N N N 40.815 -0.244 117.156 -1.101 3.009 -0.296 HO24 2LI 56 2LI H18 H18 H 0 1 N N N 38.874 -2.889 118.402 0.312 -0.299 0.161 H18 2LI 57 2LI H18A H18A H 0 0 N N N 40.587 -2.790 118.983 0.293 1.104 -0.934 H18A 2LI 58 2LI HN17 HN17 H 0 0 N N N 38.570 -0.789 118.791 1.443 1.143 1.778 HN17 2LI 59 2LI H35 H35 H 0 1 N N N 37.686 -3.778 123.370 5.308 3.908 1.869 H35 2LI 60 2LI H2 H2 H 0 1 N N N 38.158 1.579 122.621 1.342 2.780 -1.290 H2 2LI 61 2LI H2A H2A H 0 1 N N N 39.836 0.972 122.676 2.569 2.864 -2.580 H2A 2LI 62 2LI H1 H1 H 0 1 N N N 39.177 1.208 120.340 3.702 0.902 -1.722 H1 2LI 63 2LI H1A H1A H 0 1 N N N 37.670 0.250 120.636 1.970 0.500 -1.810 H1A 2LI 64 2LI H9 H9 H 0 1 N N N 43.081 -2.149 123.291 1.691 -3.072 2.507 H9 2LI 65 2LI H12 H12 H 0 1 N N N 41.372 0.874 119.820 4.003 -1.011 -1.323 H12 2LI 66 2LI H16 H16 H 0 1 N N N 42.841 3.054 121.489 6.228 -3.341 -0.254 H16 2LI 67 2LI H16A H16A H 0 0 N N N 43.790 3.586 120.060 6.377 -3.862 -1.949 H16A 2LI 68 2LI H16B H16B H 0 0 N N N 42.262 2.669 119.833 5.869 -2.199 -1.571 H16B 2LI 69 2LI H14 H14 H 0 1 N N N 44.933 0.154 119.122 3.821 -2.507 -2.968 H14 2LI 70 2LI H14A H14A H 0 0 N N N 43.484 0.975 118.448 4.329 -4.170 -3.346 H14A 2LI 71 2LI H14B H14B H 0 0 N N N 45.012 1.892 118.675 2.721 -3.869 -2.646 H14B 2LI 72 2LI HN37 HN37 H 0 0 N N N 37.877 0.120 125.089 3.182 5.355 -1.387 HN37 2LI 73 # 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 2LI C5 C4 SING N N 1 2LI C4 C3 DOUB Y N 2 2LI C4 C35 SING Y N 3 2LI C6 C5 SING N N 4 2LI C5 H5 SING N N 5 2LI C5 H5A SING N N 6 2LI N17 C6 SING N N 7 2LI C6 C1 SING N N 8 2LI C6 C7 SING N N 9 2LI C12 C7 DOUB Y N 10 2LI C7 C8 SING Y N 11 2LI C8 C9 DOUB Y N 12 2LI C8 H8 SING N N 13 2LI C11 C10 DOUB Y N 14 2LI C10 C9 SING Y N 15 2LI C10 H10 SING N N 16 2LI C14 C13 SING N N 17 2LI C16 C13 SING N N 18 2LI C13 C11 SING N N 19 2LI C13 C15 SING N N 20 2LI C15 H15 SING N N 21 2LI C15 H15A SING N N 22 2LI C15 H15B SING N N 23 2LI C26 C20 SING N N 24 2LI C20 N21 SING N N 25 2LI C20 C19 SING N N 26 2LI C20 H20 SING N N 27 2LI N21 C22 SING N N 28 2LI C23 C22 SING N N 29 2LI C22 O25 DOUB N N 30 2LI C27 C26 SING N N 31 2LI C26 H26 SING N N 32 2LI C26 H26A SING N N 33 2LI C29 C28 DOUB Y N 34 2LI C28 C27 SING Y N 35 2LI C28 H28 SING N N 36 2LI F34 C29 SING N N 37 2LI C29 C30 SING Y N 38 2LI C30 C31 DOUB Y N 39 2LI C30 H30 SING N N 40 2LI C31 C32 SING Y N 41 2LI C31 F33 SING N N 42 2LI C27 C32 DOUB Y N 43 2LI C32 H32 SING N N 44 2LI N21 HN21 SING N N 45 2LI C23 H23 SING N N 46 2LI C23 H23A SING N N 47 2LI C23 H23B SING N N 48 2LI O24 C19 SING N N 49 2LI C19 C18 SING N N 50 2LI C19 H19 SING N N 51 2LI O24 HO24 SING N N 52 2LI C18 N17 SING N N 53 2LI C18 H18 SING N N 54 2LI C18 H18A SING N N 55 2LI N17 HN17 SING N N 56 2LI C35 N36 DOUB Y N 57 2LI C35 H35 SING N N 58 2LI C2 C3 SING N N 59 2LI C3 N37 SING Y N 60 2LI N37 N36 SING Y N 61 2LI C1 C2 SING N N 62 2LI C2 H2 SING N N 63 2LI C2 H2A SING N N 64 2LI C1 H1 SING N N 65 2LI C1 H1A SING N N 66 2LI C9 H9 SING N N 67 2LI C12 C11 SING Y N 68 2LI C12 H12 SING N N 69 2LI C16 H16 SING N N 70 2LI C16 H16A SING N N 71 2LI C16 H16B SING N N 72 2LI C14 H14 SING N N 73 2LI C14 H14A SING N N 74 2LI C14 H14B SING N N 75 2LI N37 HN37 SING N N 76 # 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 2LI SMILES ACDLabs 11.02 "Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)C(C)(C)C)CCc3c(cnn3)C4" 2LI SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C" 2LI SMILES CACTVS 3.352 "CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[C]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C" 2LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@]2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O" 2LI SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCc3c(cn[nH]3)C2)c4cccc(c4)C(C)(C)C)O" 2LI InChI InChI 1.03 "InChI=1S/C29H36F2N4O2/c1-18(36)34-26(12-19-10-23(30)14-24(31)11-19)27(37)17-32-29(9-8-25-20(15-29)16-33-35-25)22-7-5-6-21(13-22)28(2,3)4/h5-7,10-11,13-14,16,26-27,32,37H,8-9,12,15,17H2,1-4H3,(H,33,35)(H,34,36)/t26-,27+,29-/m0/s1" 2LI InChIKey InChI 1.03 BAILJXDQIBWAPX-GKRYNVPLSA-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 2LI "SYSTEMATIC NAME" ACDLabs 11.02 "N-[(2S,3R)-4-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide" 2LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2S,3R)-4-[[(5S)-5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2LI "Create component" 2009-09-02 RCSB 2LI "Modify aromatic_flag" 2011-06-04 RCSB 2LI "Modify descriptor" 2011-06-04 RCSB #