data_8AW # _chem_comp.id 8AW _chem_comp.name "1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N3 O3 S" _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 493.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8AW _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 4K9X _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 8AW O06 O06 O 0 1 N N N 15.716 12.650 9.650 -5.004 -0.733 0.458 O06 8AW 1 8AW C05 C05 C 0 1 N N N 14.919 13.427 10.165 -4.156 -0.069 1.015 C05 8AW 2 8AW C03 C03 C 0 1 N N S 13.680 12.885 10.843 -4.443 0.547 2.359 C03 8AW 3 8AW C02 C02 C 0 1 N N N 13.912 11.448 11.316 -5.865 0.185 2.793 C02 8AW 4 8AW C01 C01 C 0 1 N N N 14.754 11.404 12.575 -6.114 0.704 4.210 C01 8AW 5 8AW C04 C04 C 0 1 N N N 12.467 12.960 9.909 -4.312 2.068 2.262 C04 8AW 6 8AW N07 N07 N 0 1 N N N 15.073 14.766 10.126 -2.953 0.113 0.433 N07 8AW 7 8AW C08 C08 C 0 1 N N R 15.930 15.626 10.962 -2.672 -0.491 -0.872 C08 8AW 8 8AW C29 C29 C 0 1 N N N 17.437 15.222 10.925 -3.184 0.429 -1.981 C29 8AW 9 8AW C30 C30 C 0 1 Y N N 18.457 16.338 10.688 -4.686 0.525 -1.902 C30 8AW 10 8AW C31 C31 C 0 1 Y N N 19.031 16.519 9.417 -5.473 -0.375 -2.595 C31 8AW 11 8AW C32 C32 C 0 1 Y N N 19.963 17.528 9.175 -6.851 -0.287 -2.523 C32 8AW 12 8AW C33 C33 C 0 1 Y N N 20.326 18.371 10.218 -7.441 0.700 -1.756 C33 8AW 13 8AW C34 C34 C 0 1 Y N N 19.759 18.197 11.483 -6.654 1.599 -1.062 C34 8AW 14 8AW C35 C35 C 0 1 Y N N 18.836 17.181 11.732 -5.276 1.508 -1.131 C35 8AW 15 8AW C09 C09 C 0 1 N N N 15.628 17.104 10.615 -1.163 -0.688 -1.028 C09 8AW 16 8AW C10 C10 C 0 1 N N N 16.140 17.517 9.230 -0.671 -1.705 0.004 C10 8AW 17 8AW C11 C11 C 0 1 N N R 15.290 18.559 8.529 0.838 -1.902 -0.152 C11 8AW 18 8AW C12 C12 C 0 1 N N N 14.879 17.998 7.165 1.309 -3.009 0.793 C12 8AW 19 8AW C13 C13 C 0 1 Y N N 14.297 19.059 6.262 2.770 -3.287 0.553 C13 8AW 20 8AW C14 C14 C 0 1 Y N N 14.857 19.257 5.002 3.149 -4.234 -0.380 C14 8AW 21 8AW C15 C15 C 0 1 Y N N 14.336 20.233 4.147 4.490 -4.485 -0.605 C15 8AW 22 8AW C16 C16 C 0 1 Y N N 13.262 21.017 4.560 5.451 -3.790 0.104 C16 8AW 23 8AW C17 C17 C 0 1 Y N N 12.695 20.820 5.824 5.073 -2.842 1.036 C17 8AW 24 8AW C18 C18 C 0 1 Y N N 13.210 19.839 6.677 3.732 -2.591 1.261 C18 8AW 25 8AW N19 N19 N 0 1 N N N 16.042 19.807 8.440 1.530 -0.652 0.176 N19 8AW 26 8AW C20 C20 C 0 1 N N N 17.087 20.097 7.646 2.747 -0.400 -0.343 C20 8AW 27 8AW O21 O21 O 0 1 N N N 17.678 19.320 6.912 3.272 -1.209 -1.083 O21 8AW 28 8AW O22 O22 O 0 1 N N N 17.529 21.477 7.686 3.383 0.748 -0.042 O22 8AW 29 8AW C23 C23 C 0 1 N N N 18.775 21.865 7.141 4.691 0.953 -0.637 C23 8AW 30 8AW C24 C24 C 0 1 Y N N 19.640 22.267 8.290 5.244 2.281 -0.189 C24 8AW 31 8AW C25 C25 C 0 1 Y N N 20.995 22.465 8.476 5.995 2.495 0.896 C25 8AW 32 8AW N26 N26 N 0 1 Y N N 21.347 22.836 9.724 6.356 3.750 1.072 N26 8AW 33 8AW C27 C27 C 0 1 Y N N 20.284 22.926 10.565 5.952 4.607 0.196 C27 8AW 34 8AW S28 S28 S 0 1 Y N N 18.796 22.549 9.732 5.022 3.826 -1.008 S28 8AW 35 8AW H1 H1 H 0 1 N N N 13.470 13.506 11.726 -3.732 0.167 3.093 H1 8AW 36 8AW H2 H2 H 0 1 N N N 12.939 10.978 11.521 -6.581 0.640 2.108 H2 8AW 37 8AW H3 H3 H 0 1 N N N 14.429 10.890 10.521 -5.985 -0.898 2.777 H3 8AW 38 8AW H4 H4 H 0 1 N N N 14.899 10.358 12.883 -5.994 1.788 4.227 H4 8AW 39 8AW H5 H5 H 0 1 N N N 15.732 11.867 12.378 -7.127 0.446 4.519 H5 8AW 40 8AW H6 H6 H 0 1 N N N 14.242 11.955 13.378 -5.398 0.249 4.895 H6 8AW 41 8AW H7 H7 H 0 1 N N N 11.581 12.561 10.425 -5.023 2.448 1.529 H7 8AW 42 8AW H8 H8 H 0 1 N N N 12.286 14.008 9.627 -4.519 2.514 3.235 H8 8AW 43 8AW H9 H9 H 0 1 N N N 12.664 12.366 9.005 -3.299 2.326 1.953 H9 8AW 44 8AW H10 H10 H 0 1 N N N 14.530 15.242 9.434 -2.274 0.643 0.878 H10 8AW 45 8AW H11 H11 H 0 1 N N N 15.605 15.485 12.003 -3.173 -1.457 -0.941 H11 8AW 46 8AW H12 H12 H 0 1 N N N 17.562 14.484 10.119 -2.750 1.422 -1.859 H12 8AW 47 8AW H13 H13 H 0 1 N N N 17.678 14.754 11.891 -2.896 0.024 -2.951 H13 8AW 48 8AW H14 H14 H 0 1 N N N 18.744 15.862 8.610 -5.012 -1.146 -3.194 H14 8AW 49 8AW H15 H15 H 0 1 N N N 20.395 17.652 8.193 -7.466 -0.990 -3.066 H15 8AW 50 8AW H16 H16 H 0 1 N N N 21.045 19.159 10.051 -8.517 0.769 -1.700 H16 8AW 51 8AW H17 H17 H 0 1 N N N 20.041 18.863 12.285 -7.115 2.371 -0.463 H17 8AW 52 8AW H18 H18 H 0 1 N N N 18.421 17.049 12.720 -4.661 2.209 -0.585 H18 8AW 53 8AW H19 H19 H 0 1 N N N 16.107 17.745 11.370 -0.946 -1.054 -2.031 H19 8AW 54 8AW H20 H20 H 0 1 N N N 14.539 17.254 10.644 -0.654 0.263 -0.870 H20 8AW 55 8AW H21 H21 H 0 1 N N N 16.175 16.619 8.595 -0.888 -1.339 1.007 H21 8AW 56 8AW H22 H22 H 0 1 N N N 17.155 17.924 9.347 -1.180 -2.657 -0.153 H22 8AW 57 8AW H23 H23 H 0 1 N N N 14.380 18.725 9.124 1.063 -2.182 -1.181 H23 8AW 58 8AW H24 H24 H 0 1 N N N 14.125 17.211 7.318 1.165 -2.690 1.826 H24 8AW 59 8AW H25 H25 H 0 1 N N N 15.766 17.566 6.678 0.731 -3.914 0.609 H25 8AW 60 8AW H26 H26 H 0 1 N N N 15.696 18.655 4.685 2.398 -4.777 -0.934 H26 8AW 61 8AW H27 H27 H 0 1 N N N 14.766 20.379 3.167 4.786 -5.226 -1.333 H27 8AW 62 8AW H28 H28 H 0 1 N N N 12.866 21.778 3.904 6.499 -3.987 -0.071 H28 8AW 63 8AW H29 H29 H 0 1 N N N 11.859 21.426 6.141 5.824 -2.299 1.590 H29 8AW 64 8AW H30 H30 H 0 1 N N N 12.772 19.683 7.652 3.436 -1.848 1.987 H30 8AW 65 8AW H31 H31 H 0 1 N N N 15.741 20.541 9.048 1.111 -0.007 0.766 H31 8AW 66 8AW H32 H32 H 0 1 N N N 19.231 21.023 6.600 5.363 0.155 -0.321 H32 8AW 67 8AW H33 H33 H 0 1 N N N 18.640 22.713 6.453 4.602 0.944 -1.723 H33 8AW 68 8AW H34 H34 H 0 1 N N N 21.716 22.333 7.683 6.282 1.704 1.572 H34 8AW 69 8AW H35 H35 H 0 1 N N N 20.350 23.195 11.609 6.173 5.664 0.217 H35 8AW 70 # 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 8AW C15 C16 DOUB Y N 1 8AW C15 C14 SING Y N 2 8AW C16 C17 SING Y N 3 8AW C14 C13 DOUB Y N 4 8AW C17 C18 DOUB Y N 5 8AW C13 C18 SING Y N 6 8AW C13 C12 SING N N 7 8AW O21 C20 DOUB N N 8 8AW C23 O22 SING N N 9 8AW C23 C24 SING N N 10 8AW C12 C11 SING N N 11 8AW C20 O22 SING N N 12 8AW C20 N19 SING N N 13 8AW C24 C25 DOUB Y N 14 8AW C24 S28 SING Y N 15 8AW N19 C11 SING N N 16 8AW C25 N26 SING Y N 17 8AW C11 C10 SING N N 18 8AW C32 C31 DOUB Y N 19 8AW C32 C33 SING Y N 20 8AW C10 C09 SING N N 21 8AW C31 C30 SING Y N 22 8AW O06 C05 DOUB N N 23 8AW N26 C27 DOUB Y N 24 8AW S28 C27 SING Y N 25 8AW C04 C03 SING N N 26 8AW N07 C05 SING N N 27 8AW N07 C08 SING N N 28 8AW C05 C03 SING N N 29 8AW C33 C34 DOUB Y N 30 8AW C09 C08 SING N N 31 8AW C30 C29 SING N N 32 8AW C30 C35 DOUB Y N 33 8AW C03 C02 SING N N 34 8AW C29 C08 SING N N 35 8AW C02 C01 SING N N 36 8AW C34 C35 SING Y N 37 8AW C03 H1 SING N N 38 8AW C02 H2 SING N N 39 8AW C02 H3 SING N N 40 8AW C01 H4 SING N N 41 8AW C01 H5 SING N N 42 8AW C01 H6 SING N N 43 8AW C04 H7 SING N N 44 8AW C04 H8 SING N N 45 8AW C04 H9 SING N N 46 8AW N07 H10 SING N N 47 8AW C08 H11 SING N N 48 8AW C29 H12 SING N N 49 8AW C29 H13 SING N N 50 8AW C31 H14 SING N N 51 8AW C32 H15 SING N N 52 8AW C33 H16 SING N N 53 8AW C34 H17 SING N N 54 8AW C35 H18 SING N N 55 8AW C09 H19 SING N N 56 8AW C09 H20 SING N N 57 8AW C10 H21 SING N N 58 8AW C10 H22 SING N N 59 8AW C11 H23 SING N N 60 8AW C12 H24 SING N N 61 8AW C12 H25 SING N N 62 8AW C14 H26 SING N N 63 8AW C15 H27 SING N N 64 8AW C16 H28 SING N N 65 8AW C17 H29 SING N N 66 8AW C18 H30 SING N N 67 8AW N19 H31 SING N N 68 8AW C23 H32 SING N N 69 8AW C23 H33 SING N N 70 8AW C25 H34 SING N N 71 8AW C27 H35 SING N N 72 # 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 8AW SMILES ACDLabs 12.01 "O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3" 8AW InChI InChI 1.03 "InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1" 8AW InChIKey InChI 1.03 BKYKAZAUMANNMI-FTBPSBKWSA-N 8AW SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3" 8AW SMILES CACTVS 3.370 "CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3" 8AW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3" 8AW SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3" # 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 8AW "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate" 8AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenyl-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 8AW "Create component" 2013-05-06 RCSB 8AW "Initial release" 2013-06-19 RCSB #