data_G45 # _chem_comp.id G45 _chem_comp.name "5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N6 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-14 _chem_comp.pdbx_modified_date 2017-07-07 _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 508.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G45 _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 5GVK _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 G45 N9 N1 N 0 1 N N N 30.802 -23.994 99.515 2.610 -0.244 -3.543 N9 G45 1 G45 C8 C1 C 0 1 N N N 30.465 -23.814 98.415 2.726 0.329 -2.569 C8 G45 2 G45 N7 N2 N 0 1 N N N 30.252 -21.288 97.576 2.581 2.996 -2.590 N7 G45 3 G45 C5 C2 C 0 1 Y N N 29.669 -24.376 94.887 2.927 1.206 1.095 C5 G45 4 G45 C6 C3 C 0 1 Y N N 29.550 -22.982 94.491 2.839 2.606 0.931 C6 G45 5 G45 C2 C4 C 0 1 N N N 29.991 -22.332 96.780 2.793 2.397 -1.373 C2 G45 6 G45 C4 C5 C 0 1 N N S 29.785 -24.828 96.316 3.108 0.270 -0.072 C4 G45 7 G45 O35 O1 O 0 1 N N N 37.443 -27.608 91.409 -6.398 -0.442 -1.067 O35 G45 8 G45 S30 S1 S 0 1 N N N 37.368 -26.356 92.124 -5.424 0.474 -0.585 S30 G45 9 G45 O34 O2 O 0 1 N N N 37.029 -25.408 91.119 -5.068 1.664 -1.275 O34 G45 10 G45 N31 N3 N 0 1 N N N 38.754 -26.117 92.786 -5.926 0.939 0.923 N31 G45 11 G45 C33 C6 C 0 1 N N N 39.071 -27.231 93.684 -6.823 0.075 1.695 C33 G45 12 G45 C32 C7 C 0 1 N N N 38.731 -24.882 93.539 -5.472 2.213 1.485 C32 G45 13 G45 C28 C8 C 0 1 Y N N 36.012 -26.358 93.059 -3.936 -0.446 -0.379 C28 G45 14 G45 C27 C9 C 0 1 Y N N 34.811 -26.295 92.393 -3.868 -1.769 -0.204 C27 G45 15 G45 C26 C10 C 0 1 Y N N 33.750 -26.324 93.278 -2.592 -2.275 -0.065 C26 G45 16 G45 S29 S2 S 0 1 Y N N 35.818 -26.473 94.768 -2.315 0.237 -0.381 S29 G45 17 G45 C25 C11 C 0 1 Y N N 34.104 -26.403 94.607 -1.610 -1.354 -0.127 C25 G45 18 G45 C21 C12 C 0 1 Y N N 33.177 -26.470 95.754 -0.164 -1.638 -0.007 C21 G45 19 G45 C20 C13 C 0 1 Y N N 33.336 -27.268 96.894 0.277 -2.945 0.187 C20 G45 20 G45 C19 C14 C 0 1 Y N N 32.306 -27.244 97.857 1.642 -3.203 0.299 C19 G45 21 G45 C23 C15 C 0 1 N N N 32.409 -27.938 98.920 2.105 -4.544 0.499 C23 G45 22 G45 N24 N4 N 0 1 N N N 32.504 -28.563 99.877 2.472 -5.607 0.657 N24 G45 23 G45 C18 C16 C 0 1 Y N N 31.174 -26.474 97.645 2.558 -2.151 0.215 C18 G45 24 G45 C22 C17 C 0 1 Y N N 32.028 -25.702 95.570 0.763 -0.597 -0.094 C22 G45 25 G45 C17 C18 C 0 1 Y N N 31.000 -25.697 96.494 2.114 -0.859 0.023 C17 G45 26 G45 C14 C19 C 0 1 N N N 28.468 -25.533 96.753 4.530 -0.293 -0.068 C14 G45 27 G45 C16 C20 C 0 1 N N N 28.162 -26.895 96.094 4.745 -1.146 -1.320 C16 G45 28 G45 C15 C21 C 0 1 N N N 27.213 -24.643 96.678 5.535 0.860 -0.058 C15 G45 29 G45 C3 C22 C 0 1 N N N 30.094 -23.612 97.211 2.872 1.050 -1.341 C3 G45 30 G45 C10 C23 C 0 1 Y N N 29.624 -25.046 93.553 2.828 0.933 2.405 C10 G45 31 G45 C13 C24 C 0 1 N N N 29.695 -26.520 93.217 2.876 -0.436 3.034 C13 G45 32 G45 N11 N5 N 0 1 Y N N 29.499 -24.072 92.631 2.679 2.108 3.059 N11 G45 33 G45 N12 N6 N 0 1 Y N N 29.478 -22.783 93.184 2.690 3.141 2.109 N12 G45 34 G45 O1 O3 O 0 1 N N N 29.561 -22.011 95.433 2.909 3.195 -0.293 O1 G45 35 G45 H1 H1 H 0 1 N N N 30.096 -20.438 97.073 2.493 2.453 -3.389 H1 G45 36 G45 H2 H2 H 0 1 N N N 29.650 -21.319 98.374 2.515 3.961 -2.650 H2 G45 37 G45 H3 H3 H 0 1 N N N 40.052 -27.059 94.151 -7.049 -0.822 1.119 H3 G45 38 G45 H4 H4 H 0 1 N N N 38.301 -27.302 94.466 -6.340 -0.206 2.631 H4 G45 39 G45 H5 H5 H 0 1 N N N 39.098 -28.169 93.109 -7.747 0.612 1.911 H5 G45 40 G45 H6 H6 H 0 1 N N N 39.714 -24.718 94.005 -6.172 3.002 1.209 H6 G45 41 G45 H7 H7 H 0 1 N N N 38.501 -24.045 92.863 -5.424 2.135 2.571 H7 G45 42 G45 H8 H8 H 0 1 N N N 37.960 -24.944 94.321 -4.484 2.452 1.094 H8 G45 43 G45 H9 H9 H 0 1 N N N 34.710 -26.231 91.320 -4.747 -2.396 -0.174 H9 G45 44 G45 H10 H10 H 0 1 N N N 32.721 -26.287 92.952 -2.395 -3.327 0.083 H10 G45 45 G45 H11 H11 H 0 1 N N N 34.216 -27.880 97.031 -0.435 -3.754 0.252 H11 G45 46 G45 H12 H12 H 0 1 N N N 30.397 -26.473 98.395 3.616 -2.350 0.302 H12 G45 47 G45 H13 H13 H 0 1 N N N 31.939 -25.095 94.681 0.422 0.416 -0.250 H13 G45 48 G45 H14 H14 H 0 1 N N N 28.603 -25.754 97.822 4.674 -0.909 0.820 H14 G45 49 G45 H15 H15 H 0 1 N N N 27.211 -27.286 96.484 4.733 -0.506 -2.202 H15 G45 50 G45 H16 H16 H 0 1 N N N 28.086 -26.766 95.004 5.707 -1.654 -1.253 H16 G45 51 G45 H17 H17 H 0 1 N N N 28.972 -27.603 96.324 3.949 -1.886 -1.396 H17 G45 52 G45 H18 H18 H 0 1 N N N 27.424 -23.670 97.146 5.382 1.468 0.834 H18 G45 53 G45 H19 H19 H 0 1 N N N 26.934 -24.490 95.625 6.549 0.459 -0.054 H19 G45 54 G45 H20 H20 H 0 1 N N N 26.384 -25.133 97.209 5.391 1.476 -0.946 H20 G45 55 G45 H21 H21 H 0 1 N N N 30.745 -26.812 93.066 3.908 -0.687 3.279 H21 G45 56 G45 H22 H22 H 0 1 N N N 29.267 -27.105 94.044 2.276 -0.439 3.943 H22 G45 57 G45 H23 H23 H 0 1 N N N 29.125 -26.714 92.297 2.480 -1.171 2.334 H23 G45 58 G45 H24 H24 H 0 1 N N N 29.428 -24.250 91.650 2.581 2.217 4.018 H24 G45 59 # 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 G45 O34 S30 DOUB N N 1 G45 O35 S30 DOUB N N 2 G45 S30 N31 SING N N 3 G45 S30 C28 SING N N 4 G45 C27 C28 DOUB Y N 5 G45 C27 C26 SING Y N 6 G45 N11 N12 SING Y N 7 G45 N11 C10 SING Y N 8 G45 N31 C32 SING N N 9 G45 N31 C33 SING N N 10 G45 C28 S29 SING Y N 11 G45 N12 C6 DOUB Y N 12 G45 C13 C10 SING N N 13 G45 C26 C25 DOUB Y N 14 G45 C10 C5 DOUB Y N 15 G45 C6 C5 SING Y N 16 G45 C6 O1 SING N N 17 G45 C25 S29 SING Y N 18 G45 C25 C21 SING N N 19 G45 C5 C4 SING N N 20 G45 O1 C2 SING N N 21 G45 C22 C21 DOUB Y N 22 G45 C22 C17 SING Y N 23 G45 C21 C20 SING Y N 24 G45 C16 C14 SING N N 25 G45 C4 C17 SING N N 26 G45 C4 C14 SING N N 27 G45 C4 C3 SING N N 28 G45 C17 C18 DOUB Y N 29 G45 C15 C14 SING N N 30 G45 C2 C3 DOUB N N 31 G45 C2 N7 SING N N 32 G45 C20 C19 DOUB Y N 33 G45 C3 C8 SING N N 34 G45 C18 C19 SING Y N 35 G45 C19 C23 SING N N 36 G45 C8 N9 TRIP N N 37 G45 C23 N24 TRIP N N 38 G45 N7 H1 SING N N 39 G45 N7 H2 SING N N 40 G45 C33 H3 SING N N 41 G45 C33 H4 SING N N 42 G45 C33 H5 SING N N 43 G45 C32 H6 SING N N 44 G45 C32 H7 SING N N 45 G45 C32 H8 SING N N 46 G45 C27 H9 SING N N 47 G45 C26 H10 SING N N 48 G45 C20 H11 SING N N 49 G45 C18 H12 SING N N 50 G45 C22 H13 SING N N 51 G45 C14 H14 SING N N 52 G45 C16 H15 SING N N 53 G45 C16 H16 SING N N 54 G45 C16 H17 SING N N 55 G45 C15 H18 SING N N 56 G45 C15 H19 SING N N 57 G45 C15 H20 SING N N 58 G45 C13 H21 SING N N 59 G45 C13 H22 SING N N 60 G45 C13 H23 SING N N 61 G45 N11 H24 SING N N 62 # 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 G45 InChI InChI 1.03 "InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1" G45 InChIKey InChI 1.03 KSCQEXGCEZGBHT-DEOSSOPVSA-N G45 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" G45 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" G45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N" G45 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)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 G45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G45 "Create component" 2016-09-14 RCSB G45 "Initial release" 2017-07-12 RCSB #