data_D81 # _chem_comp.id D81 _chem_comp.name "S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H42 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2017-12-08 _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 510.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D81 _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 6BD8 _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 D81 C13 C1 C 0 1 N N R -22.218 -19.272 -5.413 -2.245 -0.634 -0.167 C13 D81 1 D81 C15 C2 C 0 1 N N N -24.532 -20.075 -5.072 -2.267 -2.870 0.763 C15 D81 2 D81 C17 C3 C 0 1 N N N -26.221 -21.612 -5.897 -3.665 -4.772 1.297 C17 D81 3 D81 C20 C4 C 0 1 N N N -20.841 -20.045 -5.380 -3.588 -0.474 -0.833 C20 D81 4 D81 C01 C5 C 0 1 N N N -25.382 -18.030 -8.688 4.882 -1.716 -1.889 C01 D81 5 D81 C02 C6 C 0 1 N N N -24.352 -18.500 -9.714 4.318 -2.413 -0.650 C02 D81 6 D81 C04 C7 C 0 1 N N N -24.511 -20.041 -9.938 2.792 -2.475 -0.750 C04 D81 7 D81 C06 C8 C 0 1 N N N -22.697 -17.148 -8.395 4.177 -0.430 0.651 C06 D81 8 D81 C09 C9 C 0 1 N N S -20.678 -16.576 -6.689 2.782 1.427 -0.194 C09 D81 9 D81 C16 C10 C 0 1 N N N -25.746 -20.180 -6.006 -3.621 -3.520 0.385 C16 D81 10 D81 C19 C11 C 0 1 N N N -24.659 -21.266 -4.089 -1.319 -4.068 0.977 C19 D81 11 D81 C03 C12 C 0 1 N N N -24.632 -17.856 -11.079 4.881 -3.833 -0.561 C03 D81 12 D81 C07 C13 C 0 1 N N N -22.980 -15.880 -8.746 4.394 0.263 1.763 C07 D81 13 D81 C10 C14 C 0 1 N N N -21.501 -15.659 -5.689 1.388 1.399 -0.825 C10 D81 14 D81 C12 C15 C 0 1 N N N -22.524 -18.283 -4.252 -1.239 0.322 -0.811 C12 D81 15 D81 C18 C16 C 0 1 N N N -25.968 -21.974 -4.430 -2.208 -5.277 1.316 C18 D81 16 D81 C23 C17 C 0 1 N N N -19.872 -22.307 -5.867 -5.755 0.620 -1.041 C23 D81 17 D81 C24 C18 C 0 1 Y N N -19.539 -22.538 -7.284 -6.523 1.726 -0.365 C24 D81 18 D81 C25 C19 C 0 1 Y N N -20.461 -22.441 -8.286 -6.407 3.034 -0.810 C25 D81 19 D81 C26 C20 C 0 1 Y N N -20.164 -22.638 -9.607 -7.132 4.020 -0.157 C26 D81 20 D81 C27 C21 C 0 1 Y N N -18.856 -22.947 -9.938 -7.939 3.668 0.908 C27 D81 21 D81 C29 C22 C 0 1 Y N N -18.256 -22.841 -7.706 -7.354 1.450 0.704 C29 D81 22 D81 C30 C23 C 0 1 N N N -19.654 -15.867 -7.594 3.624 2.514 -0.866 C30 D81 23 D81 C31 C24 C 0 1 Y N N -19.457 -16.776 -8.768 4.960 2.612 -0.176 C31 D81 24 D81 C32 C25 C 0 1 Y N N -18.688 -17.932 -8.635 6.052 1.934 -0.684 C32 D81 25 D81 C33 C26 C 0 1 Y N N -18.542 -18.805 -9.685 7.277 2.024 -0.051 C33 D81 26 D81 C34 C27 C 0 1 Y N N -19.157 -18.606 -10.922 7.411 2.793 1.090 C34 D81 27 D81 C35 C28 C 0 1 Y N N -19.948 -17.464 -11.067 6.319 3.471 1.598 C35 D81 28 D81 C36 C29 C 0 1 Y N N -20.082 -16.588 -10.007 5.095 3.386 0.962 C36 D81 29 D81 N08 N1 N 0 1 N N N -21.592 -17.443 -7.532 3.428 0.125 -0.378 N08 D81 30 D81 N14 N2 N 0 1 N N N -23.287 -20.214 -5.810 -1.780 -2.018 -0.331 N14 D81 31 D81 N22 N3 N 0 1 N N N -20.961 -21.408 -5.799 -4.451 0.463 -0.393 N22 D81 32 D81 N28 N4 N 0 1 Y N N -17.904 -23.048 -8.982 -8.024 2.414 1.305 N28 D81 33 D81 O05 O1 O 0 1 N N N -23.004 -18.228 -9.242 4.689 -1.680 0.520 O05 D81 34 D81 O21 O2 O 0 1 N N N -19.814 -19.564 -5.056 -3.891 -1.188 -1.766 O21 D81 35 D81 S11 S1 S 0 1 N N N -22.992 -16.611 -4.946 0.344 0.215 0.069 S11 D81 36 D81 H1 H1 H 0 1 N N N -22.110 -18.611 -6.285 -2.337 -0.405 0.895 H1 D81 37 D81 H2 H2 H 0 1 N N N -24.563 -19.126 -4.517 -2.364 -2.292 1.681 H2 D81 38 D81 H3 H3 H 0 1 N N N -27.291 -21.689 -6.140 -3.988 -4.500 2.302 H3 D81 39 D81 H4 H4 H 0 1 N N N -25.645 -22.267 -6.567 -4.326 -5.529 0.876 H4 D81 40 D81 H5 H5 H 0 1 N N N -25.171 -18.498 -7.715 5.953 -1.907 -1.957 H5 D81 41 D81 H6 H6 H 0 1 N N N -25.327 -16.936 -8.588 4.388 -2.103 -2.780 H6 D81 42 D81 H7 H7 H 0 1 N N N -26.390 -18.318 -9.022 4.708 -0.643 -1.814 H7 D81 43 D81 H8 H8 H 0 1 N N N -24.323 -20.571 -8.993 2.382 -1.468 -0.679 H8 D81 44 D81 H9 H9 H 0 1 N N N -25.533 -20.258 -10.283 2.509 -2.916 -1.706 H9 D81 45 D81 H10 H10 H 0 1 N N N -23.789 -20.378 -10.697 2.399 -3.086 0.063 H10 D81 46 D81 H11 H11 H 0 1 N N N -20.100 -17.262 -6.053 2.694 1.642 0.871 H11 D81 47 D81 H12 H12 H 0 1 N N N -25.455 -19.950 -7.041 -4.449 -2.848 0.612 H12 D81 48 D81 H13 H13 H 0 1 N N N -26.538 -19.487 -5.685 -3.632 -3.807 -0.666 H13 D81 49 D81 H14 H14 H 0 1 N N N -23.811 -21.955 -4.215 -0.753 -4.264 0.065 H14 D81 50 D81 H15 H15 H 0 1 N N N -24.684 -20.901 -3.052 -0.637 -3.862 1.801 H15 D81 51 D81 H16 H16 H 0 1 N N N -24.537 -16.763 -10.996 4.416 -4.357 0.273 H16 D81 52 D81 H17 H17 H 0 1 N N N -23.908 -18.232 -11.817 4.670 -4.366 -1.488 H17 D81 53 D81 H18 H18 H 0 1 N N N -25.652 -18.112 -11.403 5.959 -3.787 -0.406 H18 D81 54 D81 H19 H19 H 0 1 N N N -22.371 -15.069 -8.376 4.977 -0.169 2.563 H19 D81 55 D81 H20 H20 H 0 1 N N N -23.816 -15.674 -9.397 3.987 1.258 1.867 H20 D81 56 D81 H22 H22 H 0 1 N N N -20.839 -15.334 -4.872 0.943 2.392 -0.766 H22 D81 57 D81 H23 H23 H 0 1 N N N -21.872 -14.778 -6.233 1.468 1.097 -1.869 H23 D81 58 D81 H24 H24 H 0 1 N N N -23.357 -18.674 -3.650 -1.094 0.047 -1.855 H24 D81 59 D81 H25 H25 H 0 1 N N N -21.631 -18.178 -3.618 -1.619 1.342 -0.752 H25 D81 60 D81 H26 H26 H 0 1 N N N -26.786 -21.609 -3.792 -1.958 -5.658 2.307 H26 D81 61 D81 H27 H27 H 0 1 N N N -25.866 -23.063 -4.309 -2.074 -6.060 0.570 H27 D81 62 D81 H28 H28 H 0 1 N N N -20.148 -23.260 -5.391 -6.315 -0.312 -0.960 H28 D81 63 D81 H29 H29 H 0 1 N N N -19.003 -21.876 -5.348 -5.611 0.867 -2.093 H29 D81 64 D81 H30 H30 H 0 1 N N N -21.479 -22.196 -8.022 -5.768 3.279 -1.646 H30 D81 65 D81 H31 H31 H 0 1 N N N -20.926 -22.555 -10.368 -7.066 5.049 -0.477 H31 D81 66 D81 H32 H32 H 0 1 N N N -18.592 -23.110 -10.973 -8.507 4.430 1.421 H32 D81 67 D81 H33 H33 H 0 1 N N N -17.485 -22.916 -6.954 -7.453 0.433 1.054 H33 D81 68 D81 H34 H34 H 0 1 N N N -18.705 -15.720 -7.058 3.774 2.260 -1.915 H34 D81 69 D81 H35 H35 H 0 1 N N N -20.043 -14.892 -7.924 3.106 3.470 -0.794 H35 D81 70 D81 H36 H36 H 0 1 N N N -18.201 -18.143 -7.694 5.947 1.333 -1.576 H36 D81 71 D81 H37 H37 H 0 1 N N N -17.926 -19.681 -9.548 8.130 1.494 -0.448 H37 D81 72 D81 H38 H38 H 0 1 N N N -19.027 -19.306 -11.734 8.368 2.863 1.585 H38 D81 73 D81 H39 H39 H 0 1 N N N -20.452 -17.267 -12.002 6.423 4.071 2.490 H39 D81 74 D81 H40 H40 H 0 1 N N N -20.701 -15.713 -10.141 4.242 3.916 1.359 H40 D81 75 D81 H41 H41 H 0 1 N N N -23.483 -20.070 -6.780 -2.056 -2.388 -1.228 H41 D81 76 D81 H43 H43 H 0 1 N N N -21.867 -21.744 -6.058 -4.208 1.034 0.352 H43 D81 77 D81 H21 H21 H 0 1 N N N -21.983 -18.080 -6.867 3.331 -0.349 -1.219 H21 D81 78 # 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 D81 C03 C02 SING N N 1 D81 C35 C34 DOUB Y N 2 D81 C35 C36 SING Y N 3 D81 C34 C33 SING Y N 4 D81 C36 C31 DOUB Y N 5 D81 C27 C26 DOUB Y N 6 D81 C27 N28 SING Y N 7 D81 C04 C02 SING N N 8 D81 C02 O05 SING N N 9 D81 C02 C01 SING N N 10 D81 C33 C32 DOUB Y N 11 D81 C26 C25 SING Y N 12 D81 O05 C06 SING N N 13 D81 N28 C29 DOUB Y N 14 D81 C31 C32 SING Y N 15 D81 C31 C30 SING N N 16 D81 C07 C06 DOUB N N 17 D81 C06 N08 SING N N 18 D81 C25 C24 DOUB Y N 19 D81 C29 C24 SING Y N 20 D81 C30 C09 SING N N 21 D81 N08 C09 SING N N 22 D81 C24 C23 SING N N 23 D81 C09 C10 SING N N 24 D81 C16 C17 SING N N 25 D81 C16 C15 SING N N 26 D81 C17 C18 SING N N 27 D81 C23 N22 SING N N 28 D81 N14 C13 SING N N 29 D81 N14 C15 SING N N 30 D81 N22 C20 SING N N 31 D81 C10 S11 SING N N 32 D81 C13 C20 SING N N 33 D81 C13 C12 SING N N 34 D81 C20 O21 DOUB N N 35 D81 C15 C19 SING N N 36 D81 S11 C12 SING N N 37 D81 C18 C19 SING N N 38 D81 C13 H1 SING N N 39 D81 C15 H2 SING N N 40 D81 C17 H3 SING N N 41 D81 C17 H4 SING N N 42 D81 C01 H5 SING N N 43 D81 C01 H6 SING N N 44 D81 C01 H7 SING N N 45 D81 C04 H8 SING N N 46 D81 C04 H9 SING N N 47 D81 C04 H10 SING N N 48 D81 C09 H11 SING N N 49 D81 C16 H12 SING N N 50 D81 C16 H13 SING N N 51 D81 C19 H14 SING N N 52 D81 C19 H15 SING N N 53 D81 C03 H16 SING N N 54 D81 C03 H17 SING N N 55 D81 C03 H18 SING N N 56 D81 C07 H19 SING N N 57 D81 C07 H20 SING N N 58 D81 C10 H22 SING N N 59 D81 C10 H23 SING N N 60 D81 C12 H24 SING N N 61 D81 C12 H25 SING N N 62 D81 C18 H26 SING N N 63 D81 C18 H27 SING N N 64 D81 C23 H28 SING N N 65 D81 C23 H29 SING N N 66 D81 C25 H30 SING N N 67 D81 C26 H31 SING N N 68 D81 C27 H32 SING N N 69 D81 C29 H33 SING N N 70 D81 C30 H34 SING N N 71 D81 C30 H35 SING N N 72 D81 C32 H36 SING N N 73 D81 C33 H37 SING N N 74 D81 C34 H38 SING N N 75 D81 C35 H39 SING N N 76 D81 C36 H40 SING N N 77 D81 N14 H41 SING N N 78 D81 N22 H43 SING N N 79 D81 N08 H21 SING N N 80 # 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 D81 SMILES ACDLabs 12.01 "C(C(=O)NCc1cccnc1)(CSCC(Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3" D81 InChI InChI 1.03 "InChI=1S/C29H42N4O2S/c1-22(35-29(2,3)4)32-26(17-23-11-6-5-7-12-23)20-36-21-27(33-25-14-8-9-15-25)28(34)31-19-24-13-10-16-30-18-24/h5-7,10-13,16,18,25-27,32-33H,1,8-9,14-15,17,19-21H2,2-4H3,(H,31,34)/t26-,27-/m0/s1" D81 InChIKey InChI 1.03 XSOXMZJIQQXOTI-SVBPBHIXSA-N D81 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3" D81 SMILES CACTVS 3.385 "CC(C)(C)OC(=C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3" D81 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H](C(=O)NCc2cccnc2)NC3CCCC3" D81 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=C)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)NC3CCCC3" # 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 D81 "SYSTEMATIC NAME" ACDLabs 12.01 "S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide" D81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(cyclopentylamino)-3-[(2~{S})-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-phenyl-propyl]sulfanyl-~{N}-(pyridin-3-ylmethyl)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 D81 "Create component" 2017-10-23 RCSB D81 "Modify name" 2017-10-30 RCSB D81 "Initial release" 2017-12-13 RCSB #