data_6LT # _chem_comp.id 6LT _chem_comp.name "3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-03 _chem_comp.pdbx_modified_date 2016-10-28 _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 505.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LT _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 5JOG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6LT C1 C1 C 0 1 Y N N 28.167 -28.415 19.001 -4.905 -0.646 1.345 C1 6LT 1 6LT C3 C2 C 0 1 Y N N 27.595 -27.527 17.136 -5.058 0.756 -0.326 C3 6LT 2 6LT C11 C3 C 0 1 Y N N 28.958 -29.487 13.194 -0.568 0.832 -0.492 C11 6LT 3 6LT C12 C4 C 0 1 Y N N 28.988 -29.711 14.578 -1.902 0.455 -0.619 C12 6LT 4 6LT C14 C5 C 0 1 Y N N 28.347 -30.965 15.078 -2.958 1.490 -0.745 C14 6LT 5 6LT C15 C6 C 0 1 N N N 28.904 -29.166 20.104 -4.556 -1.860 2.165 C15 6LT 6 6LT C16 C7 C 0 1 N N N 30.423 -28.911 20.216 -3.059 -2.150 2.015 C16 6LT 7 6LT C17 C8 C 0 1 N N N 31.203 -29.448 18.978 -2.835 -3.056 0.808 C17 6LT 8 6LT C18 C9 C 0 1 N N S 30.971 -28.654 17.652 -3.853 -2.752 -0.289 C18 6LT 9 6LT C20 C10 C 0 1 Y N N 27.104 -30.900 15.746 -3.470 2.109 0.394 C20 6LT 10 6LT C21 C11 C 0 1 Y N N 26.538 -32.097 16.185 -4.452 3.071 0.271 C21 6LT 11 6LT C22 C12 C 0 1 Y N N 27.180 -33.343 16.005 -4.928 3.421 -0.979 C22 6LT 12 6LT C23 C13 C 0 1 Y N N 28.422 -33.407 15.360 -4.423 2.811 -2.113 C23 6LT 13 6LT C24 C14 C 0 1 Y N N 29.008 -32.208 14.909 -3.438 1.851 -2.003 C24 6LT 14 6LT C25 C15 C 0 1 N N N 29.533 -28.947 10.214 2.724 -0.705 -0.291 C25 6LT 15 6LT C26 C16 C 0 1 Y N N 29.441 -28.440 8.827 4.123 -0.330 -0.031 C26 6LT 16 6LT C28 C17 C 0 1 Y N N 30.450 -27.712 8.327 5.251 -1.073 -0.331 C28 6LT 17 6LT C29 C18 C 0 1 Y N N 30.040 -27.334 6.975 6.330 -0.300 0.105 C29 6LT 18 6LT N2 N1 N 0 1 Y N N 28.471 -28.328 17.712 -4.527 -0.426 0.048 N2 6LT 19 6LT N4 N2 N 0 1 Y N N 26.770 -27.091 17.965 -5.715 1.257 0.686 N4 6LT 20 6LT C5 C19 C 0 1 Y N N 27.093 -27.632 19.269 -5.639 0.411 1.727 C5 6LT 21 6LT C6 C20 C 0 1 N N S 29.580 -28.974 16.974 -3.686 -1.307 -0.767 C6 6LT 22 6LT C7 C21 C 0 1 Y N N 29.549 -28.736 15.435 -2.243 -0.896 -0.629 C7 6LT 23 6LT C8 C22 C 0 1 Y N N 30.039 -27.530 14.860 -1.259 -1.858 -0.514 C8 6LT 24 6LT C9 C23 C 0 1 Y N N 30.052 -27.334 13.475 0.065 -1.485 -0.388 C9 6LT 25 6LT C10 C24 C 0 1 Y N N 29.516 -28.319 12.628 0.415 -0.140 -0.382 C10 6LT 26 6LT N13 N3 N 0 1 N N N 29.430 -28.053 11.228 1.757 0.233 -0.254 N13 6LT 27 6LT O19 O1 O 0 1 N N N 31.119 -27.228 17.871 -3.647 -3.642 -1.388 O19 6LT 28 6LT O27 O2 O 0 1 N N N 29.805 -30.129 10.368 2.440 -1.861 -0.539 O27 6LT 29 6LT N30 N4 N 0 1 Y N N 28.889 -27.828 6.819 5.851 0.805 0.617 N30 6LT 30 6LT N31 N5 N 0 1 Y N N 28.475 -28.501 7.922 4.568 0.824 0.549 N31 6LT 31 6LT C32 C25 C 0 1 N N N 27.164 -29.152 7.942 3.713 1.912 1.030 C32 6LT 32 6LT C33 C26 C 0 1 N N N 30.790 -26.517 5.959 7.787 -0.673 0.004 C33 6LT 33 6LT C34 C27 C 0 1 N N N 26.159 -28.241 7.183 4.137 2.305 2.446 C34 6LT 34 6LT C35 C28 C 0 1 N N N 27.266 -30.506 7.198 3.854 3.119 0.101 C35 6LT 35 6LT F36 F1 F 0 1 N N N 30.016 -26.337 4.839 7.983 -1.488 -1.115 F36 6LT 36 6LT F37 F2 F 0 1 N N N 31.104 -25.319 6.526 8.557 0.488 -0.123 F37 6LT 37 6LT H1 H1 H 0 1 N N N 27.592 -27.281 16.084 -4.954 1.214 -1.298 H1 6LT 38 6LT H2 H2 H 0 1 N N N 28.500 -30.221 12.548 -0.299 1.878 -0.484 H2 6LT 39 6LT H3 H3 H 0 1 N N N 28.446 -28.884 21.064 -4.787 -1.671 3.213 H3 6LT 40 6LT H4 H4 H 0 1 N N N 28.758 -30.242 19.930 -5.131 -2.716 1.812 H4 6LT 41 6LT H5 H5 H 0 1 N N N 30.801 -29.414 21.118 -2.520 -1.214 1.872 H5 6LT 42 6LT H6 H6 H 0 1 N N N 30.595 -27.828 20.301 -2.693 -2.646 2.914 H6 6LT 43 6LT H7 H7 H 0 1 N N N 30.897 -30.491 18.809 -1.829 -2.895 0.420 H7 6LT 44 6LT H8 H8 H 0 1 N N N 32.277 -29.415 19.212 -2.938 -4.096 1.116 H8 6LT 45 6LT H9 H9 H 0 1 N N N 31.749 -28.977 16.945 -4.860 -2.888 0.104 H9 6LT 46 6LT H10 H10 H 0 1 N N N 26.608 -29.955 15.911 -3.100 1.835 1.371 H10 6LT 47 6LT H11 H11 H 0 1 N N N 25.578 -32.071 16.679 -4.850 3.550 1.153 H11 6LT 48 6LT H12 H12 H 0 1 N N N 26.712 -34.247 16.365 -5.697 4.174 -1.071 H12 6LT 49 6LT H13 H13 H 0 1 N N N 28.919 -34.354 15.212 -4.799 3.088 -3.087 H13 6LT 50 6LT H14 H14 H 0 1 N N N 29.974 -32.236 14.428 -3.041 1.378 -2.889 H14 6LT 51 6LT H15 H15 H 0 1 N N N 31.376 -27.457 8.821 5.290 -2.045 -0.801 H15 6LT 52 6LT H16 H16 H 0 1 N N N 26.603 -27.456 20.215 -6.089 0.556 2.698 H16 6LT 53 6LT H17 H17 H 0 1 N N N 29.442 -30.058 17.103 -3.988 -1.233 -1.811 H17 6LT 54 6LT H18 H18 H 0 1 N N N 30.409 -26.749 15.507 -1.526 -2.904 -0.522 H18 6LT 55 6LT H19 H19 H 0 1 N N N 30.472 -26.430 13.059 0.831 -2.241 -0.297 H19 6LT 56 6LT H20 H20 H 0 1 N N N 29.277 -27.100 10.966 1.992 1.167 -0.139 H20 6LT 57 6LT H21 H21 H 0 1 N N N 31.960 -27.055 18.279 -3.743 -4.577 -1.160 H21 6LT 58 6LT H22 H22 H 0 1 N N N 26.817 -29.315 8.973 2.675 1.581 1.040 H22 6LT 59 6LT H23 H23 H 0 1 N N N 31.709 -27.061 5.695 8.087 -1.211 0.903 H23 6LT 60 6LT H24 H24 H 0 1 N N N 26.076 -27.274 7.701 5.175 2.636 2.436 H24 6LT 61 6LT H25 H25 H 0 1 N N N 26.517 -28.077 6.156 3.501 3.115 2.804 H25 6LT 62 6LT H26 H26 H 0 1 N N N 25.173 -28.727 7.155 4.036 1.445 3.108 H26 6LT 63 6LT H27 H27 H 0 1 N N N 27.975 -31.162 7.725 3.553 2.839 -0.908 H27 6LT 64 6LT H28 H28 H 0 1 N N N 26.276 -30.984 7.170 3.218 3.929 0.459 H28 6LT 65 6LT H29 H29 H 0 1 N N N 27.620 -30.334 6.171 4.893 3.451 0.091 H29 6LT 66 # 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 6LT F36 C33 SING N N 1 6LT C33 F37 SING N N 2 6LT C33 C29 SING N N 3 6LT N30 C29 DOUB Y N 4 6LT N30 N31 SING Y N 5 6LT C29 C28 SING Y N 6 6LT C34 C32 SING N N 7 6LT C35 C32 SING N N 8 6LT N31 C32 SING N N 9 6LT N31 C26 SING Y N 10 6LT C28 C26 DOUB Y N 11 6LT C26 C25 SING N N 12 6LT C25 O27 DOUB N N 13 6LT C25 N13 SING N N 14 6LT N13 C10 SING N N 15 6LT C10 C11 DOUB Y N 16 6LT C10 C9 SING Y N 17 6LT C11 C12 SING Y N 18 6LT C9 C8 DOUB Y N 19 6LT C12 C14 SING N N 20 6LT C12 C7 DOUB Y N 21 6LT C8 C7 SING Y N 22 6LT C24 C14 DOUB Y N 23 6LT C24 C23 SING Y N 24 6LT C14 C20 SING Y N 25 6LT C23 C22 DOUB Y N 26 6LT C7 C6 SING N N 27 6LT C20 C21 DOUB Y N 28 6LT C22 C21 SING Y N 29 6LT C6 C18 SING N N 30 6LT C6 N2 SING N N 31 6LT C3 N2 SING Y N 32 6LT C3 N4 DOUB Y N 33 6LT C18 O19 SING N N 34 6LT C18 C17 SING N N 35 6LT N2 C1 SING Y N 36 6LT N4 C5 SING Y N 37 6LT C17 C16 SING N N 38 6LT C1 C5 DOUB Y N 39 6LT C1 C15 SING N N 40 6LT C15 C16 SING N N 41 6LT C3 H1 SING N N 42 6LT C11 H2 SING N N 43 6LT C15 H3 SING N N 44 6LT C15 H4 SING N N 45 6LT C16 H5 SING N N 46 6LT C16 H6 SING N N 47 6LT C17 H7 SING N N 48 6LT C17 H8 SING N N 49 6LT C18 H9 SING N N 50 6LT C20 H10 SING N N 51 6LT C21 H11 SING N N 52 6LT C22 H12 SING N N 53 6LT C23 H13 SING N N 54 6LT C24 H14 SING N N 55 6LT C28 H15 SING N N 56 6LT C5 H16 SING N N 57 6LT C6 H17 SING N N 58 6LT C8 H18 SING N N 59 6LT C9 H19 SING N N 60 6LT N13 H20 SING N N 61 6LT O19 H21 SING N N 62 6LT C32 H22 SING N N 63 6LT C33 H23 SING N N 64 6LT C34 H24 SING N N 65 6LT C34 H25 SING N N 66 6LT C34 H26 SING N N 67 6LT C35 H27 SING N N 68 6LT C35 H28 SING N N 69 6LT C35 H29 SING N N 70 # 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 6LT SMILES ACDLabs 12.01 "c21cncn1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(C)C)C(F)F)c5ccccc5" 6LT InChI InChI 1.03 "InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1" 6LT InChIKey InChI 1.03 ANNKHJQLDMGQFM-UIOOFZCWSA-N 6LT SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F" 6LT SMILES CACTVS 3.385 "CC(C)n1nc(cc1C(=O)Nc2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5ccccc5)C(F)F" 6LT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O" 6LT SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O" # 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 6LT "SYSTEMATIC NAME" ACDLabs 12.01 "3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide" 6LT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[bis(fluoranyl)methyl]-~{N}-[4-[(5~{S},6~{S})-6-oxidanyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepin-5-yl]-3-phenyl-phenyl]-2-propan-2-yl-pyrazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LT "Create component" 2016-05-03 EBI 6LT "Initial release" 2016-11-02 RCSB #