data_8B1 # _chem_comp.id 8B1 _chem_comp.name "N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H47 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-17 _chem_comp.pdbx_modified_date 2017-10-27 _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 585.801 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5UFI _chem_comp.pdbx_subcomponent_list "8AS 8AV 8AY PPI" _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 8B1 O1 O1 O 0 1 N N N 6.719 -2.920 45.212 5.281 0.337 -1.418 O1 8AS 1 8B1 N3 N3 N 0 1 N N N 10.897 -0.785 44.718 5.220 4.181 0.039 N3 8AS 2 8B1 C13 C13 C 0 1 N N N 7.246 -1.829 45.433 4.384 0.564 -0.634 C13 8AS 3 8B1 C14 C14 C 0 1 N N N 8.725 -1.711 45.745 4.246 1.935 -0.023 C14 8AS 4 8B1 C15 C15 C 0 1 N N N 9.425 -0.764 44.776 5.355 2.845 -0.556 C15 8AS 5 8B1 C16 C16 C 0 1 N N N 11.495 -0.598 46.055 6.114 5.144 -0.622 C16 8AS 6 8B1 C17 C17 C 0 1 N N N 12.999 -0.498 45.954 5.899 6.532 -0.013 C17 8AS 7 8B1 C18 C18 C 0 1 N N N 12.850 0.359 43.780 5.267 5.540 2.074 C18 8AS 8 8B1 C19 C19 C 0 1 N N N 11.345 0.294 43.820 5.475 4.142 1.486 C19 8AS 9 8B1 O O4 O 0 1 N N N 13.398 0.562 45.079 6.120 6.468 1.399 O 8AS 10 8B1 N1 N1 N 0 1 N N N 4.941 1.059 46.963 1.233 -2.030 -0.617 N1 8AV 11 8B1 N2 N2 N 0 1 N N N 6.558 -0.688 45.421 3.511 -0.409 -0.308 N2 8AV 12 8B1 C11 C11 C 0 1 N N S 4.432 -0.231 46.516 2.536 -2.652 -0.368 C11 8AV 13 8B1 C12 C12 C 0 1 N N N 5.121 -0.605 45.189 3.645 -1.742 -0.901 C12 8AV 14 8B1 C20 C26 C 0 1 N N N 2.916 -0.068 46.516 2.600 -4.004 -1.080 C20 8AV 15 8B1 C25 C27 C 0 1 N N N 2.184 -0.718 47.692 1.491 -4.914 -0.547 C25 8AV 16 8B1 C24 C28 C 0 1 N N N 0.840 -0.052 47.979 1.555 -6.267 -1.259 C24 8AV 17 8B1 C23 C29 C 0 1 N N N -0.038 0.011 46.729 2.916 -6.916 -0.999 C23 8AV 18 8B1 C22 C30 C 0 1 N N N 0.697 0.677 45.568 4.024 -6.006 -1.532 C22 8AV 19 8B1 C21 C31 C 0 1 N N N 2.028 -0.015 45.277 3.961 -4.654 -0.821 C21 8AV 20 8B1 C1 C1 C 0 1 N N N 6.887 9.691 53.217 -7.709 3.281 -1.505 C1 8AY 21 8B1 C2 C2 C 0 1 N N N 6.415 10.941 52.493 -8.169 4.399 -0.567 C2 8AY 22 8B1 C3 C3 C 0 1 Y N N 7.075 8.496 52.295 -6.623 2.478 -0.836 C3 8AY 23 8B1 C4 C4 C 0 1 Y N N 6.161 7.441 52.300 -5.376 2.393 -1.414 C4 8AY 24 8B1 N4 N4 N 0 1 N N N 4.140 3.065 49.250 -2.216 -2.515 0.521 N 8AY 25 8B1 C5 C5 C 0 1 Y N N 6.433 6.315 51.530 -4.372 1.651 -0.796 C5 8AY 26 8B1 C6 C6 C 0 1 Y N N 7.571 6.233 50.722 -4.626 0.991 0.412 C6 8AY 27 8B1 C7 C7 C 0 1 Y N N 6.739 4.228 50.311 -2.475 0.386 0.152 C7 8AY 28 8B1 C8 C8 C 0 1 N N N 6.536 2.870 49.759 -1.182 -0.299 0.512 CB 8AY 29 8B1 C9 C9 C 0 1 N N S 5.435 2.699 48.698 -1.163 -1.704 -0.094 CA 8AY 30 8B1 C10 C10 C 0 1 N N N 5.397 1.250 48.204 0.178 -2.343 0.161 C 8AY 31 8B1 S S1 S 0 1 Y N N 5.546 4.827 51.433 -2.700 1.336 -1.248 S 8AY 32 8B1 N N5 N 0 1 Y N N 7.713 5.030 50.031 -3.541 0.328 0.856 N1 8AY 33 8B1 C29 C23 C 0 1 Y N N 8.468 7.297 50.708 -5.911 1.096 0.979 C29 8AY 34 8B1 C30 C24 C 0 1 Y N N 8.216 8.409 51.496 -6.879 1.831 0.364 C30 8AY 35 8B1 C C25 C 0 1 N N N 6.013 9.398 54.437 -8.893 2.367 -1.828 C8 8AY 36 8B1 O2 O3 O 0 1 N N N 5.737 0.324 48.942 0.307 -3.140 1.066 O 8AY 37 8B1 C26 C20 C 0 1 N N N 3.315 3.983 48.727 -2.208 -2.735 1.850 C1 PPI 38 8B1 C27 C21 C 0 1 N N N 2.057 4.243 49.514 -3.292 -3.569 2.483 C2 PPI 39 8B1 C28 C22 C 0 1 N N N 0.832 3.652 48.877 -3.050 -3.661 3.991 C3 PPI 40 8B1 O3 O2 O 0 1 N N N 3.560 4.577 47.678 -1.329 -2.260 2.538 O1 PPI 41 8B1 H16 H16 H 0 1 N N N 9.187 -2.706 45.669 3.275 2.354 -0.286 H16 8AS 42 8B1 H17 H17 H 0 1 N N N 8.845 -1.328 46.769 4.328 1.860 1.061 H17 8AS 43 8B1 H18 H18 H 0 1 N N N 9.125 0.259 45.046 5.273 2.920 -1.641 H18 8AS 44 8B1 H19 H19 H 0 1 N N N 9.056 -1.000 43.767 6.326 2.426 -0.293 H19 8AS 45 8B1 H20 H20 H 0 1 N N N 11.100 0.326 46.502 7.150 4.839 -0.475 H20 8AS 46 8B1 H21 H21 H 0 1 N N N 11.231 -1.455 46.692 5.891 5.175 -1.688 H21 8AS 47 8B1 H22 H22 H 0 1 N N N 13.395 -1.449 45.567 6.599 7.238 -0.459 H22 8AS 48 8B1 H23 H23 H 0 1 N N N 13.412 -0.309 46.956 4.878 6.860 -0.207 H23 8AS 49 8B1 H24 H24 H 0 1 N N N 13.238 -0.586 43.372 4.227 5.839 1.941 H24 8AS 50 8B1 H25 H25 H 0 1 N N N 13.155 1.192 43.129 5.510 5.528 3.136 H25 8AS 51 8B1 H26 H26 H 0 1 N N N 10.951 1.254 44.184 4.786 3.442 1.958 H26 8AS 52 8B1 H27 H27 H 0 1 N N N 10.964 0.102 42.806 6.501 3.820 1.666 H27 8AS 53 8B1 H2 H2 H 0 1 N N N 4.949 1.825 46.321 1.130 -1.393 -1.341 H2 8AV 54 8B1 H6 H6 H 0 1 N N N 7.058 0.163 45.581 2.793 -0.228 0.319 H6 8AV 55 8B1 H13 H13 H 0 1 N N N 4.694 -0.997 47.261 2.670 -2.798 0.704 H13 8AV 56 8B1 H14 H14 H 0 1 N N N 4.911 0.165 44.432 3.563 -1.667 -1.986 H14 8AV 57 8B1 H15 H15 H 0 1 N N N 4.745 -1.577 44.837 4.616 -2.161 -0.638 H15 8AV 58 8B1 H38 H38 H 0 1 N N N 2.850 0.985 46.827 2.466 -3.858 -2.152 H38 8AV 59 8B1 H39 H39 H 0 1 N N N 2.010 -1.779 47.458 1.625 -5.061 0.525 H39 8AV 60 8B1 H40 H40 H 0 1 N N N 2.816 -0.640 48.589 0.521 -4.451 -0.732 H40 8AV 61 8B1 H41 H41 H 0 1 N N N 1.019 0.971 48.341 0.765 -6.915 -0.879 H41 8AV 62 8B1 H42 H42 H 0 1 N N N 0.315 -0.628 48.755 1.421 -6.120 -2.330 H42 8AV 63 8B1 H43 H43 H 0 1 N N N -0.946 0.589 46.957 3.050 -7.063 0.072 H43 8AV 64 8B1 H44 H44 H 0 1 N N N -0.318 -1.012 46.436 2.961 -7.880 -1.506 H44 8AV 65 8B1 H45 H45 H 0 1 N N N 0.890 1.729 45.824 4.994 -6.469 -1.347 H45 8AV 66 8B1 H46 H46 H 0 1 N N N 0.065 0.628 44.669 3.890 -5.860 -2.604 H46 8AV 67 8B1 H47 H47 H 0 1 N N N 1.829 -1.042 44.936 4.751 -4.006 -1.200 H47 8AV 68 8B1 H48 H48 H 0 1 N N N 2.553 0.539 44.485 4.095 -4.800 0.251 H48 8AV 69 8B1 H1 H1 H 0 1 N N N 7.886 9.929 53.612 -7.324 3.716 -2.427 H1 8AY 70 8B1 H3 H3 H 0 1 N N N 6.300 11.763 53.215 -8.554 3.963 0.355 H3 8AY 71 8B1 H4 H4 H 0 1 N N N 7.155 11.224 51.730 -7.325 5.049 -0.336 H4 8AY 72 8B1 H5 H5 H 0 1 N N N 5.448 10.741 52.009 -8.954 4.979 -1.050 H5 8AY 73 8B1 H8 H8 H 0 1 N N N 5.259 7.498 52.891 -5.177 2.900 -2.347 H8 8AY 74 8B1 H9 H9 H 0 1 N N N 3.843 2.597 50.082 -2.919 -2.895 -0.029 H 8AY 75 8B1 H10 H10 H 0 1 N N N 6.291 2.204 50.600 -0.344 0.277 0.120 HB1 8AY 76 8B1 H11 H11 H 0 1 N N N 7.486 2.552 49.304 -1.098 -0.370 1.596 HB2 8AY 77 8B1 H12 H12 H 0 1 N N N 5.669 3.353 47.845 -1.335 -1.638 -1.169 HA 8AY 78 8B1 H33 H33 H 0 1 N N N 9.352 7.257 50.089 -6.129 0.595 1.911 H33 8AY 79 8B1 H34 H34 H 0 1 N N N 8.920 9.228 51.492 -7.859 1.903 0.811 H34 8AY 80 8B1 H35 H35 H 0 1 N N N 5.925 10.306 55.052 -9.278 1.932 -0.906 H35 8AY 81 8B1 H36 H36 H 0 1 N N N 5.013 9.082 54.104 -9.679 2.948 -2.312 H36 8AY 82 8B1 H37 H37 H 0 1 N N N 6.472 8.595 55.033 -8.566 1.571 -2.497 H37 8AY 83 8B1 H28 H28 H 0 1 N N N 2.175 3.807 50.517 -4.261 -3.107 2.298 H21 PPI 84 8B1 H29 H29 H 0 1 N N N 1.917 5.331 49.601 -3.278 -4.570 2.051 H22 PPI 85 8B1 H31 H31 H 0 1 N N N 0.694 4.085 47.875 -3.063 -2.661 4.423 H31 PPI 86 8B1 H32 H32 H 0 1 N N N 0.953 2.562 48.792 -3.833 -4.265 4.449 H32 PPI 87 8B1 H30 H30 H 0 1 N N N -0.049 3.876 49.497 -2.080 -4.124 4.176 H33 PPI 88 # 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 8B1 C18 C19 SING N N 1 8B1 C18 O SING N N 2 8B1 C19 N3 SING N N 3 8B1 N3 C15 SING N N 4 8B1 N3 C16 SING N N 5 8B1 C15 C14 SING N N 6 8B1 O C17 SING N N 7 8B1 C12 N2 SING N N 8 8B1 C12 C11 SING N N 9 8B1 O1 C13 DOUB N N 10 8B1 C21 C22 SING N N 11 8B1 C21 C20 SING N N 12 8B1 N2 C13 SING N N 13 8B1 C13 C14 SING N N 14 8B1 C22 C23 SING N N 15 8B1 C17 C16 SING N N 16 8B1 C11 C20 SING N N 17 8B1 C11 N1 SING N N 18 8B1 C20 C25 SING N N 19 8B1 C23 C24 SING N N 20 8B1 N1 C10 SING N N 21 8B1 O3 C26 DOUB N N 22 8B1 C25 C24 SING N N 23 8B1 C10 C9 SING N N 24 8B1 C10 O2 DOUB N N 25 8B1 C9 N4 SING N N 26 8B1 C9 C8 SING N N 27 8B1 C26 N4 SING N N 28 8B1 C26 C27 SING N N 29 8B1 C28 C27 SING N N 30 8B1 C8 C7 SING N N 31 8B1 N C7 DOUB Y N 32 8B1 N C6 SING Y N 33 8B1 C7 S SING Y N 34 8B1 C29 C6 DOUB Y N 35 8B1 C29 C30 SING Y N 36 8B1 C6 C5 SING Y N 37 8B1 S C5 SING Y N 38 8B1 C30 C3 DOUB Y N 39 8B1 C5 C4 DOUB Y N 40 8B1 C3 C4 SING Y N 41 8B1 C3 C1 SING N N 42 8B1 C2 C1 SING N N 43 8B1 C1 C SING N N 44 8B1 C1 H1 SING N N 45 8B1 N1 H2 SING N N 46 8B1 C2 H3 SING N N 47 8B1 C2 H4 SING N N 48 8B1 C2 H5 SING N N 49 8B1 N2 H6 SING N N 50 8B1 C4 H8 SING N N 51 8B1 N4 H9 SING N N 52 8B1 C8 H10 SING N N 53 8B1 C8 H11 SING N N 54 8B1 C9 H12 SING N N 55 8B1 C11 H13 SING N N 56 8B1 C12 H14 SING N N 57 8B1 C12 H15 SING N N 58 8B1 C14 H16 SING N N 59 8B1 C14 H17 SING N N 60 8B1 C15 H18 SING N N 61 8B1 C15 H19 SING N N 62 8B1 C16 H20 SING N N 63 8B1 C16 H21 SING N N 64 8B1 C17 H22 SING N N 65 8B1 C17 H23 SING N N 66 8B1 C18 H24 SING N N 67 8B1 C18 H25 SING N N 68 8B1 C19 H26 SING N N 69 8B1 C19 H27 SING N N 70 8B1 C27 H28 SING N N 71 8B1 C27 H29 SING N N 72 8B1 C28 H30 SING N N 73 8B1 C28 H31 SING N N 74 8B1 C28 H32 SING N N 75 8B1 C29 H33 SING N N 76 8B1 C30 H34 SING N N 77 8B1 C H35 SING N N 78 8B1 C H36 SING N N 79 8B1 C H37 SING N N 80 8B1 C20 H38 SING N N 81 8B1 C25 H39 SING N N 82 8B1 C25 H40 SING N N 83 8B1 C24 H41 SING N N 84 8B1 C24 H42 SING N N 85 8B1 C23 H43 SING N N 86 8B1 C23 H44 SING N N 87 8B1 C22 H45 SING N N 88 8B1 C22 H46 SING N N 89 8B1 C21 H47 SING N N 90 8B1 C21 H48 SING N N 91 # 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 8B1 SMILES ACDLabs 12.01 "O=C(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4" 8B1 InChI InChI 1.03 "InChI=1S/C31H47N5O4S/c1-4-28(37)33-25(19-30-34-24-11-10-23(21(2)3)18-27(24)41-30)31(39)35-26(22-8-6-5-7-9-22)20-32-29(38)12-13-36-14-16-40-17-15-36/h10-11,18,21-22,25-26H,4-9,12-17,19-20H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1" 8B1 InChIKey InChI 1.03 CNJKDQGPBAWNRY-IZZNHLLZSA-N 8B1 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4" 8B1 SMILES CACTVS 3.385 "CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)CCN3CCOCC3)C4CCCCC4" 8B1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4" 8B1 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)CCN3CCOCC3)C4CCCCC4" # 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 8B1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide" 8B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8B1 "Create component" 2017-01-17 RCSB 8B1 "Initial release" 2017-11-01 RCSB #