data_8A6 # _chem_comp.id 8A6 _chem_comp.name "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H30 F3 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 621.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8A6 _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 5XMQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 8A6 C5 C1 C 0 1 Y N N 131.086 -14.441 96.007 4.499 1.461 0.985 C5 8A6 1 8A6 C4 C2 C 0 1 N N S 131.418 -14.850 97.430 4.357 0.678 -0.295 C4 8A6 2 8A6 C6 C3 C 0 1 Y N N 130.818 -13.058 95.612 4.537 2.872 1.005 C6 8A6 3 8A6 C3 C4 C 0 1 N N N 131.607 -13.636 98.356 3.980 1.638 -1.394 C3 8A6 4 8A6 C2 C5 C 0 1 N N N 131.328 -12.368 97.932 4.046 2.979 -1.254 C2 8A6 5 8A6 O36 O1 O 0 1 N N N 140.310 -15.241 92.991 -4.707 2.038 1.573 O36 8A6 6 8A6 S30 S1 S 0 1 N N N 139.288 -16.159 92.557 -4.747 0.731 1.018 S30 8A6 7 8A6 O35 O2 O 0 1 N N N 138.803 -15.745 91.277 -5.396 -0.363 1.651 O35 8A6 8 8A6 N34 N1 N 0 1 N N N 139.951 -17.642 92.287 -5.436 0.880 -0.481 N34 8A6 9 8A6 C38 C6 C 0 1 N N N 139.070 -18.481 91.403 -5.391 2.164 -1.183 C38 8A6 10 8A6 C37 C7 C 0 1 N N N 140.504 -18.312 93.522 -6.091 -0.273 -1.104 C37 8A6 11 8A6 C39 C8 C 0 1 Y N N 140.499 -19.832 93.534 -7.569 -0.228 -0.815 C39 8A6 12 8A6 C44 C9 C 0 1 Y N N 139.441 -20.513 94.157 -8.422 0.431 -1.681 C44 8A6 13 8A6 C43 C10 C 0 1 Y N N 139.411 -21.906 94.171 -9.778 0.473 -1.416 C43 8A6 14 8A6 C42 C11 C 0 1 Y N N 140.447 -22.625 93.571 -10.282 -0.144 -0.286 C42 8A6 15 8A6 C41 C12 C 0 1 Y N N 141.505 -21.950 92.954 -9.429 -0.803 0.579 C41 8A6 16 8A6 C40 C13 C 0 1 Y N N 141.534 -20.553 92.935 -8.073 -0.850 0.312 C40 8A6 17 8A6 C27 C14 C 0 1 Y N N 138.078 -16.166 93.619 -3.072 0.242 0.775 C27 8A6 18 8A6 C26 C15 C 0 1 Y N N 138.363 -16.071 94.988 -2.086 1.203 0.643 C26 8A6 19 8A6 C25 C16 C 0 1 Y N N 137.339 -16.094 95.918 -0.772 0.825 0.453 C25 8A6 20 8A6 C28 C17 C 0 1 Y N N 136.741 -16.270 93.204 -2.747 -1.102 0.724 C28 8A6 21 8A6 C29 C18 C 0 1 Y N N 135.707 -16.296 94.141 -1.436 -1.490 0.534 C29 8A6 22 8A6 C22 C19 C 0 1 Y N N 136.005 -16.201 95.499 -0.439 -0.527 0.395 C22 8A6 23 8A6 C20 C20 C 0 1 Y N N 134.929 -16.244 96.520 0.972 -0.938 0.191 C20 8A6 24 8A6 C19 C21 C 0 1 Y N N 135.168 -17.074 97.604 1.305 -2.291 0.139 C19 8A6 25 8A6 C18 C22 C 0 1 Y N N 134.233 -17.197 98.610 2.619 -2.668 -0.051 C18 8A6 26 8A6 C23 C23 C 0 1 N N N 134.573 -18.093 99.762 2.980 -4.130 -0.109 C23 8A6 27 8A6 F33 F1 F 0 1 N N N 135.005 -19.272 99.316 3.564 -4.417 -1.348 F33 8A6 28 8A6 F32 F2 F 0 1 N N N 133.534 -18.216 100.555 3.888 -4.426 0.914 F32 8A6 29 8A6 F31 F3 F 0 1 N N N 135.525 -17.492 100.447 1.826 -4.903 0.054 F31 8A6 30 8A6 C17 C24 C 0 1 Y N N 133.038 -16.485 98.538 3.604 -1.707 -0.189 C17 8A6 31 8A6 C21 C25 C 0 1 Y N N 133.727 -15.530 96.430 1.967 0.025 0.046 C21 8A6 32 8A6 C16 C26 C 0 1 Y N N 132.745 -15.637 97.450 3.279 -0.364 -0.138 C16 8A6 33 8A6 C14 C27 C 0 1 N N N 130.213 -15.592 98.046 5.686 -0.002 -0.634 C14 8A6 34 8A6 C24 C28 C 0 1 N N N 128.895 -14.780 98.123 5.572 -0.692 -1.995 C24 8A6 35 8A6 C15 C29 C 0 1 N N N 130.006 -16.934 97.382 6.797 1.049 -0.687 C15 8A6 36 8A6 C8 C30 C 0 1 N N N 132.005 -13.838 99.564 3.532 1.104 -2.644 C8 8A6 37 8A6 N9 N2 N 0 1 N N N 132.368 -14.019 100.660 3.177 0.679 -3.636 N9 8A6 38 8A6 N7 N3 N 0 1 N N N 131.476 -11.281 98.717 3.681 3.752 -2.328 N7 8A6 39 8A6 C10 C31 C 0 1 Y N N 130.940 -15.140 94.679 4.612 1.023 2.249 C10 8A6 40 8A6 C13 C32 C 0 1 N N N 131.095 -16.595 94.312 4.623 -0.417 2.694 C13 8A6 41 8A6 N11 N4 N 0 1 Y N N 130.632 -14.179 93.781 4.716 2.108 3.051 N11 8A6 42 8A6 N12 N5 N 0 1 Y N N 130.549 -12.872 94.308 4.667 3.255 2.242 N12 8A6 43 8A6 O1 O3 O 0 1 N N N 130.856 -12.089 96.568 4.445 3.612 -0.133 O1 8A6 44 8A6 H1 H1 H 0 1 N N N 139.540 -19.463 91.242 -4.489 2.213 -1.794 H1 8A6 45 8A6 H2 H2 H 0 1 N N N 138.091 -18.618 91.885 -6.268 2.260 -1.823 H2 8A6 46 8A6 H3 H3 H 0 1 N N N 138.935 -17.976 90.435 -5.381 2.976 -0.456 H3 8A6 47 8A6 H4 H4 H 0 1 N N N 141.546 -17.981 93.642 -5.930 -0.244 -2.181 H4 8A6 48 8A6 H5 H5 H 0 1 N N N 139.909 -17.970 94.382 -5.670 -1.193 -0.698 H5 8A6 49 8A6 H6 H6 H 0 1 N N N 138.646 -19.954 94.628 -8.029 0.914 -2.563 H6 8A6 50 8A6 H7 H7 H 0 1 N N N 138.591 -22.427 94.643 -10.445 0.989 -2.092 H7 8A6 51 8A6 H8 H8 H 0 1 N N N 140.431 -23.705 93.584 -11.341 -0.111 -0.079 H8 8A6 52 8A6 H9 H9 H 0 1 N N N 142.303 -22.511 92.490 -9.822 -1.285 1.462 H9 8A6 53 8A6 H10 H10 H 0 1 N N N 142.353 -20.034 92.459 -7.407 -1.365 0.988 H10 8A6 54 8A6 H11 H11 H 0 1 N N N 139.387 -15.979 95.319 -2.344 2.250 0.687 H11 8A6 55 8A6 H12 H12 H 0 1 N N N 137.568 -16.029 96.971 -0.002 1.576 0.349 H12 8A6 56 8A6 H13 H13 H 0 1 N N N 136.511 -16.330 92.151 -3.520 -1.848 0.832 H13 8A6 57 8A6 H14 H14 H 0 1 N N N 134.681 -16.389 93.815 -1.183 -2.540 0.494 H14 8A6 58 8A6 H15 H15 H 0 1 N N N 136.093 -17.628 97.661 0.536 -3.042 0.246 H15 8A6 59 8A6 H16 H16 H 0 1 N N N 132.317 -16.585 99.336 4.631 -2.007 -0.337 H16 8A6 60 8A6 H17 H17 H 0 1 N N N 133.546 -14.893 95.577 1.714 1.074 0.082 H17 8A6 61 8A6 H18 H18 H 0 1 N N N 130.493 -15.806 99.088 5.921 -0.742 0.131 H18 8A6 62 8A6 H19 H19 H 0 1 N N N 129.087 -13.813 98.611 5.468 0.060 -2.776 H19 8A6 63 8A6 H20 H20 H 0 1 N N N 128.511 -14.608 97.107 6.469 -1.285 -2.177 H20 8A6 64 8A6 H21 H21 H 0 1 N N N 128.151 -15.343 98.706 4.699 -1.345 -1.999 H21 8A6 65 8A6 H22 H22 H 0 1 N N N 129.143 -17.441 97.839 7.743 0.565 -0.928 H22 8A6 66 8A6 H23 H23 H 0 1 N N N 129.818 -16.787 96.308 6.561 1.789 -1.451 H23 8A6 67 8A6 H24 H24 H 0 1 N N N 130.906 -17.552 97.515 6.878 1.541 0.283 H24 8A6 68 8A6 H25 H25 H 0 1 N N N 131.227 -10.461 98.202 3.389 3.331 -3.152 H25 8A6 69 8A6 H26 H26 H 0 1 N N N 130.883 -11.365 99.518 3.716 4.719 -2.264 H26 8A6 70 8A6 H27 H27 H 0 1 N N N 132.141 -16.795 94.036 5.649 -0.787 2.701 H27 8A6 71 8A6 H28 H28 H 0 1 N N N 130.817 -17.222 95.172 4.204 -0.490 3.697 H28 8A6 72 8A6 H29 H29 H 0 1 N N N 130.440 -16.830 93.460 4.026 -1.014 2.005 H29 8A6 73 8A6 H30 H30 H 0 1 N N N 130.474 -14.379 92.814 4.809 2.096 4.016 H30 8A6 74 # # 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 8A6 O35 S30 DOUB N N 1 8A6 C38 N34 SING N N 2 8A6 N34 S30 SING N N 3 8A6 N34 C37 SING N N 4 8A6 S30 O36 DOUB N N 5 8A6 S30 C27 SING N N 6 8A6 C40 C41 DOUB Y N 7 8A6 C40 C39 SING Y N 8 8A6 C41 C42 SING Y N 9 8A6 C28 C27 DOUB Y N 10 8A6 C28 C29 SING Y N 11 8A6 C37 C39 SING N N 12 8A6 C39 C44 DOUB Y N 13 8A6 C42 C43 DOUB Y N 14 8A6 C27 C26 SING Y N 15 8A6 N11 N12 SING Y N 16 8A6 N11 C10 SING Y N 17 8A6 C29 C22 DOUB Y N 18 8A6 C44 C43 SING Y N 19 8A6 N12 C6 DOUB Y N 20 8A6 C13 C10 SING N N 21 8A6 C10 C5 DOUB Y N 22 8A6 C26 C25 DOUB Y N 23 8A6 C22 C25 SING Y N 24 8A6 C22 C20 SING N N 25 8A6 C6 C5 SING Y N 26 8A6 C6 O1 SING N N 27 8A6 C5 C4 SING N N 28 8A6 C21 C20 DOUB Y N 29 8A6 C21 C16 SING Y N 30 8A6 C20 C19 SING Y N 31 8A6 O1 C2 SING N N 32 8A6 C15 C14 SING N N 33 8A6 C4 C16 SING N N 34 8A6 C4 C14 SING N N 35 8A6 C4 C3 SING N N 36 8A6 C16 C17 DOUB Y N 37 8A6 C19 C18 DOUB Y N 38 8A6 C2 C3 DOUB N N 39 8A6 C2 N7 SING N N 40 8A6 C14 C24 SING N N 41 8A6 C3 C8 SING N N 42 8A6 C17 C18 SING Y N 43 8A6 C18 C23 SING N N 44 8A6 F33 C23 SING N N 45 8A6 C8 N9 TRIP N N 46 8A6 C23 F31 SING N N 47 8A6 C23 F32 SING N N 48 8A6 C38 H1 SING N N 49 8A6 C38 H2 SING N N 50 8A6 C38 H3 SING N N 51 8A6 C37 H4 SING N N 52 8A6 C37 H5 SING N N 53 8A6 C44 H6 SING N N 54 8A6 C43 H7 SING N N 55 8A6 C42 H8 SING N N 56 8A6 C41 H9 SING N N 57 8A6 C40 H10 SING N N 58 8A6 C26 H11 SING N N 59 8A6 C25 H12 SING N N 60 8A6 C28 H13 SING N N 61 8A6 C29 H14 SING N N 62 8A6 C19 H15 SING N N 63 8A6 C17 H16 SING N N 64 8A6 C21 H17 SING N N 65 8A6 C14 H18 SING N N 66 8A6 C24 H19 SING N N 67 8A6 C24 H20 SING N N 68 8A6 C24 H21 SING N N 69 8A6 C15 H22 SING N N 70 8A6 C15 H23 SING N N 71 8A6 C15 H24 SING N N 72 8A6 N7 H25 SING N N 73 8A6 N7 H26 SING N N 74 8A6 C13 H27 SING N N 75 8A6 C13 H28 SING N N 76 8A6 C13 H29 SING N N 77 8A6 N11 H30 SING N N 78 # # 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 8A6 InChI InChI 1.03 "InChI=1S/C32H30F3N5O3S/c1-19(2)31(27(17-36)29(37)43-30-28(31)20(3)38-39-30)24-14-23(15-25(16-24)32(33,34)35)22-10-12-26(13-11-22)44(41,42)40(4)18-21-8-6-5-7-9-21/h5-16,19H,18,37H2,1-4H3,(H,38,39)/t31-/m0/s1" 8A6 InChIKey InChI 1.03 DBROLDANENNIQJ-HKBQPEDESA-N 8A6 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" 8A6 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" 8A6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N" 8A6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N" # _pdbx_chem_comp_identifier.comp_id 8A6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8A6 "Create component" 2017-05-25 PDBJ 8A6 "Initial release" 2017-11-29 RCSB 8A6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8A6 _pdbx_chem_comp_synonyms.name "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##