data_5AW # _chem_comp.id 5AW _chem_comp.name "N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-06 _chem_comp.pdbx_modified_date 2013-06-14 _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 552.753 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5AW _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 4K9U _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 5AW O25 O25 O 0 1 N N N 23.465 29.223 10.259 -6.764 -1.779 -1.301 O25 5AW 1 5AW C24 C24 C 0 1 N N N 22.842 30.046 10.916 -5.957 -0.911 -1.033 C24 5AW 2 5AW O26 O26 O 0 1 N N N 21.769 29.545 11.788 -6.380 0.331 -0.733 O26 5AW 3 5AW C27 C27 C 0 1 N N N 21.380 28.157 11.832 -7.813 0.562 -0.750 C27 5AW 4 5AW C28 C28 C 0 1 Y N N 20.005 27.849 11.249 -8.095 1.999 -0.392 C28 5AW 5 5AW S32 S32 S 0 1 Y N N 19.956 27.592 9.582 -8.355 2.631 1.232 S32 5AW 6 5AW C31 C31 C 0 1 Y N N 18.249 27.299 9.464 -8.560 4.204 0.596 C31 5AW 7 5AW N30 N30 N 0 1 Y N N 17.746 27.373 10.714 -8.436 4.185 -0.688 N30 5AW 8 5AW C29 C29 C 0 1 Y N N 18.687 27.675 11.686 -8.186 3.019 -1.250 C29 5AW 9 5AW N23 N23 N 0 1 N N N 23.092 31.374 10.836 -4.640 -1.194 -1.030 N23 5AW 10 5AW C21 C21 C 0 1 N N S 24.285 32.086 11.323 -4.180 -2.548 -1.350 C21 5AW 11 5AW C22 C22 C 0 1 N N N 24.901 31.434 12.565 -4.060 -2.700 -2.868 C22 5AW 12 5AW C20 C20 C 0 1 N N N 25.311 32.459 10.216 -2.815 -2.789 -0.703 C20 5AW 13 5AW C19 C19 C 0 1 N N N 26.579 31.588 10.041 -2.959 -2.761 0.820 C19 5AW 14 5AW C17 C17 C 0 1 N N S 27.973 32.269 9.956 -1.594 -3.002 1.466 C17 5AW 15 5AW C18 C18 C 0 1 N N N 27.943 33.579 9.154 -1.758 -3.098 2.984 C18 5AW 16 5AW N16 N16 N 0 1 N N N 29.082 31.353 9.549 -0.696 -1.891 1.141 N16 5AW 17 5AW C14 C14 C 0 1 N N N 29.536 30.992 8.312 0.638 -2.080 1.144 C14 5AW 18 5AW O15 O15 O 0 1 N N N 28.969 31.309 7.267 1.100 -3.142 1.504 O15 5AW 19 5AW C13 C13 C 0 1 N N R 30.796 30.126 8.154 1.557 -0.971 0.700 C13 5AW 20 5AW C33 C33 C 0 1 N N N 32.054 30.963 7.859 1.880 -0.068 1.893 C33 5AW 21 5AW C35 C35 C 0 1 N N N 32.915 31.248 9.089 0.603 0.633 2.362 C35 5AW 22 5AW C34 C34 C 0 1 N N N 32.916 30.360 6.752 2.446 -0.914 3.035 C34 5AW 23 5AW N12 N12 N 0 1 N N N 31.052 29.065 9.152 2.797 -1.546 0.173 N12 5AW 24 5AW C10 C10 C 0 1 N N N 31.533 27.830 8.857 3.536 -0.853 -0.716 C10 5AW 25 5AW O11 O11 O 0 1 N N N 30.997 27.147 7.994 3.174 0.248 -1.081 O11 5AW 26 5AW N08 N08 N 0 1 N N N 32.599 27.317 9.511 4.677 -1.382 -1.201 N08 5AW 27 5AW C09 C09 C 0 1 N N N 32.597 25.989 10.120 5.114 -2.709 -0.761 C09 5AW 28 5AW C07 C07 C 0 1 N N N 33.877 28.005 9.675 5.481 -0.629 -2.168 C07 5AW 29 5AW C06 C06 C 0 1 Y N N 34.894 27.600 8.624 6.484 0.222 -1.433 C06 5AW 30 5AW N05 N05 N 0 1 Y N N 35.997 28.376 8.346 6.195 1.418 -0.963 N05 5AW 31 5AW C36 C36 C 0 1 Y N N 34.809 26.422 7.857 7.738 -0.178 -1.199 C36 5AW 32 5AW S37 S37 S 0 1 Y N N 36.181 26.384 6.802 8.561 1.107 -0.320 S37 5AW 33 5AW C04 C04 C 0 1 Y N N 36.819 27.884 7.383 7.137 2.053 -0.350 C04 5AW 34 5AW C02 C02 C 0 1 N N N 38.088 28.356 6.769 7.001 3.428 0.252 C02 5AW 35 5AW C03 C03 C 0 1 N N N 38.154 29.882 6.771 7.282 3.357 1.754 C03 5AW 36 5AW C01 C01 C 0 1 N N N 39.274 27.767 7.527 8.004 4.375 -0.410 C01 5AW 37 5AW H1 H1 H 0 1 N N N 21.383 27.836 12.884 -8.203 0.352 -1.746 H1 5AW 38 5AW H2 H2 H 0 1 N N N 22.126 27.577 11.269 -8.296 -0.094 -0.025 H2 5AW 39 5AW H3 H3 H 0 1 N N N 17.694 27.096 8.560 -8.765 5.087 1.183 H3 5AW 40 5AW H4 H4 H 0 1 N N N 18.417 27.771 12.727 -8.060 2.899 -2.316 H4 5AW 41 5AW H5 H5 H 0 1 N N N 22.388 31.933 10.398 -3.995 -0.501 -0.815 H5 5AW 42 5AW H6 H6 H 0 1 N N N 23.911 33.056 11.681 -4.897 -3.275 -0.968 H6 5AW 43 5AW H7 H7 H 0 1 N N N 24.107 31.205 13.291 -3.343 -1.973 -3.250 H7 5AW 44 5AW H8 H8 H 0 1 N N N 25.412 30.504 12.275 -3.718 -3.707 -3.106 H8 5AW 45 5AW H9 H9 H 0 1 N N N 25.626 32.125 13.020 -5.032 -2.528 -3.328 H9 5AW 46 5AW H10 H10 H 0 1 N N N 25.651 33.484 10.424 -2.432 -3.762 -1.014 H10 5AW 47 5AW H11 H11 H 0 1 N N N 24.772 32.439 9.257 -2.121 -2.009 -1.017 H11 5AW 48 5AW H12 H12 H 0 1 N N N 26.447 31.014 9.112 -3.342 -1.788 1.130 H12 5AW 49 5AW H13 H13 H 0 1 N N N 26.613 30.897 10.897 -3.653 -3.541 1.133 H13 5AW 50 5AW H14 H14 H 0 1 N N N 28.204 32.570 10.988 -1.172 -3.933 1.087 H14 5AW 51 5AW H15 H15 H 0 1 N N N 27.107 34.204 9.502 -2.180 -2.167 3.364 H15 5AW 52 5AW H16 H16 H 0 1 N N N 28.890 34.120 9.299 -2.426 -3.925 3.226 H16 5AW 53 5AW H17 H17 H 0 1 N N N 27.811 33.352 8.086 -0.785 -3.270 3.445 H17 5AW 54 5AW H18 H18 H 0 1 N N N 29.575 30.933 10.311 -1.062 -1.020 0.924 H18 5AW 55 5AW H19 H19 H 0 1 N N N 30.621 29.579 7.216 1.069 -0.384 -0.078 H19 5AW 56 5AW H20 H20 H 0 1 N N N 31.702 31.937 7.489 2.615 0.679 1.594 H20 5AW 57 5AW H21 H21 H 0 1 N N N 32.289 31.682 9.883 -0.155 -0.113 2.600 H21 5AW 58 5AW H22 H22 H 0 1 N N N 33.364 30.310 9.448 0.820 1.227 3.250 H22 5AW 59 5AW H23 H23 H 0 1 N N N 33.712 31.957 8.822 0.235 1.285 1.570 H23 5AW 60 5AW H24 H24 H 0 1 N N N 33.797 30.997 6.584 3.355 -1.413 2.701 H24 5AW 61 5AW H25 H25 H 0 1 N N N 33.243 29.353 7.050 2.675 -0.271 3.884 H25 5AW 62 5AW H26 H26 H 0 1 N N N 32.329 30.295 5.824 1.710 -1.661 3.333 H26 5AW 63 5AW H27 H27 H 0 1 N N N 30.857 29.272 10.111 3.087 -2.424 0.465 H27 5AW 64 5AW H28 H28 H 0 1 N N N 33.573 25.799 10.590 4.696 -3.467 -1.423 H28 5AW 65 5AW H29 H29 H 0 1 N N N 31.806 25.937 10.883 6.202 -2.762 -0.790 H29 5AW 66 5AW H30 H30 H 0 1 N N N 32.410 25.231 9.345 4.769 -2.886 0.258 H30 5AW 67 5AW H31 H31 H 0 1 N N N 34.282 27.765 10.669 6.005 -1.324 -2.823 H31 5AW 68 5AW H32 H32 H 0 1 N N N 33.706 29.089 9.601 4.828 0.010 -2.762 H32 5AW 69 5AW H33 H33 H 0 1 N N N 34.029 25.677 7.916 8.169 -1.122 -1.497 H33 5AW 70 5AW H34 H34 H 0 1 N N N 38.133 28.007 5.727 5.989 3.798 0.088 H34 5AW 71 5AW H35 H35 H 0 1 N N N 39.099 30.209 6.313 7.183 4.352 2.189 H35 5AW 72 5AW H36 H36 H 0 1 N N N 37.308 30.286 6.195 6.567 2.682 2.226 H36 5AW 73 5AW H37 H37 H 0 1 N N N 38.102 30.250 7.806 8.294 2.987 1.918 H37 5AW 74 5AW H38 H38 H 0 1 N N N 39.209 26.669 7.515 9.016 4.005 -0.247 H38 5AW 75 5AW H39 H39 H 0 1 N N N 40.211 28.084 7.046 7.804 4.425 -1.481 H39 5AW 76 5AW H40 H40 H 0 1 N N N 39.258 28.123 8.568 7.906 5.370 0.025 H40 5AW 77 # 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 5AW C34 C33 SING N N 1 5AW C02 C03 SING N N 2 5AW C02 C04 SING N N 3 5AW C02 C01 SING N N 4 5AW S37 C04 SING Y N 5 5AW S37 C36 SING Y N 6 5AW O15 C14 DOUB N N 7 5AW C04 N05 DOUB Y N 8 5AW C36 C06 DOUB Y N 9 5AW C33 C13 SING N N 10 5AW C33 C35 SING N N 11 5AW O11 C10 DOUB N N 12 5AW C13 C14 SING N N 13 5AW C13 N12 SING N N 14 5AW C14 N16 SING N N 15 5AW N05 C06 SING Y N 16 5AW C06 C07 SING N N 17 5AW C10 N12 SING N N 18 5AW C10 N08 SING N N 19 5AW C18 C17 SING N N 20 5AW C31 S32 SING Y N 21 5AW C31 N30 DOUB Y N 22 5AW N08 C07 SING N N 23 5AW N08 C09 SING N N 24 5AW N16 C17 SING N N 25 5AW S32 C28 SING Y N 26 5AW C17 C19 SING N N 27 5AW C19 C20 SING N N 28 5AW C20 C21 SING N N 29 5AW O25 C24 DOUB N N 30 5AW N30 C29 SING Y N 31 5AW N23 C24 SING N N 32 5AW N23 C21 SING N N 33 5AW C24 O26 SING N N 34 5AW C28 C29 DOUB Y N 35 5AW C28 C27 SING N N 36 5AW C21 C22 SING N N 37 5AW O26 C27 SING N N 38 5AW C27 H1 SING N N 39 5AW C27 H2 SING N N 40 5AW C31 H3 SING N N 41 5AW C29 H4 SING N N 42 5AW N23 H5 SING N N 43 5AW C21 H6 SING N N 44 5AW C22 H7 SING N N 45 5AW C22 H8 SING N N 46 5AW C22 H9 SING N N 47 5AW C20 H10 SING N N 48 5AW C20 H11 SING N N 49 5AW C19 H12 SING N N 50 5AW C19 H13 SING N N 51 5AW C17 H14 SING N N 52 5AW C18 H15 SING N N 53 5AW C18 H16 SING N N 54 5AW C18 H17 SING N N 55 5AW N16 H18 SING N N 56 5AW C13 H19 SING N N 57 5AW C33 H20 SING N N 58 5AW C35 H21 SING N N 59 5AW C35 H22 SING N N 60 5AW C35 H23 SING N N 61 5AW C34 H24 SING N N 62 5AW C34 H25 SING N N 63 5AW C34 H26 SING N N 64 5AW N12 H27 SING N N 65 5AW C09 H28 SING N N 66 5AW C09 H29 SING N N 67 5AW C09 H30 SING N N 68 5AW C07 H31 SING N N 69 5AW C07 H32 SING N N 70 5AW C36 H33 SING N N 71 5AW C02 H34 SING N N 72 5AW C03 H35 SING N N 73 5AW C03 H36 SING N N 74 5AW C03 H37 SING N N 75 5AW C01 H38 SING N N 76 5AW C01 H39 SING N N 77 5AW C01 H40 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 5AW SMILES ACDLabs 12.01 "O=C(OCc1scnc1)NC(C)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)C" 5AW InChI InChI 1.03 "InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21+/m0/s1" 5AW InChIKey InChI 1.03 TYLOVNGZCFIJOG-BBTUJRGHSA-N 5AW SMILES_CANONICAL CACTVS 3.370 "C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2" 5AW SMILES CACTVS 3.370 "C[CH](CC[CH](C)NC(=O)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2" 5AW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC[C@H](C)NC(=O)OCc1cncs1)NC(=O)[C@@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C" 5AW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)OCc2cncs2" # 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 5AW "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide" 5AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5AW "Create component" 2013-05-06 RCSB 5AW "Initial release" 2013-06-19 RCSB #