data_80K # _chem_comp.id 80K _chem_comp.name "tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N4 O3 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 430.564 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 80K _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 6BD6 _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 80K C01 C1 C 0 1 N N N -18.691 -31.406 -10.825 -8.233 1.165 1.634 C01 80K 1 80K C02 C2 C 0 1 N N N -19.257 -32.318 -9.694 -8.229 0.963 0.117 C02 80K 2 80K C03 C3 C 0 1 N N N -19.914 -31.510 -8.648 -8.618 -0.480 -0.207 C03 80K 3 80K C04 C4 C 0 1 N N N -20.275 -33.333 -10.290 -9.233 1.920 -0.527 C04 80K 4 80K C06 C5 C 0 1 N N N -17.431 -34.082 -9.720 -5.893 0.474 0.067 C06 80K 5 80K C09 C6 C 0 1 N N N -17.406 -35.793 -7.839 -3.540 -0.154 0.136 C09 80K 6 80K C10 C7 C 0 1 N N N -16.761 -35.276 -6.483 -2.227 0.275 -0.522 C10 80K 7 80K C12 C8 C 0 1 N N N -15.492 -32.473 -7.429 0.576 -0.102 -0.772 C12 80K 8 80K C13 C9 C 0 1 N N S -15.460 -31.358 -6.404 1.824 -0.875 -0.342 C13 80K 9 80K C15 C10 C 0 1 Y N N -13.789 -29.418 -5.714 2.443 -3.265 -0.127 C15 80K 10 80K C16 C11 C 0 1 Y N N -12.524 -28.797 -5.914 3.241 -2.944 0.963 C16 80K 11 80K C17 C12 C 0 1 Y N N -11.935 -27.952 -4.883 3.963 -3.931 1.605 C17 80K 12 80K C18 C13 C 0 1 Y N N -12.612 -27.731 -3.655 3.891 -5.240 1.162 C18 80K 13 80K C19 C14 C 0 1 Y N N -13.882 -28.346 -3.453 3.098 -5.563 0.077 C19 80K 14 80K C20 C15 C 0 1 Y N N -14.457 -29.192 -4.480 2.374 -4.581 -0.569 C20 80K 15 80K C21 C16 C 0 1 N N N -16.884 -30.657 -6.387 3.043 -0.253 -0.973 C21 80K 16 80K C24 C17 C 0 1 N N N -18.330 -28.520 -6.711 4.772 1.462 -1.052 C24 80K 17 80K C25 C18 C 0 1 Y N N -18.823 -28.268 -8.213 5.177 2.683 -0.266 C25 80K 18 80K C26 C19 C 0 1 Y N N -17.942 -28.339 -9.306 6.069 2.574 0.789 C26 80K 19 80K C27 C20 C 0 1 Y N N -18.404 -28.113 -10.659 6.414 3.724 1.484 C27 80K 20 80K C28 C21 C 0 1 Y N N -19.792 -27.822 -10.868 5.860 4.931 1.104 C28 80K 21 80K C30 C22 C 0 1 Y N N -20.178 -27.976 -8.492 4.669 3.926 -0.592 C30 80K 22 80K N08 N1 N 0 1 N N N -16.781 -35.122 -9.009 -4.636 0.673 -0.375 N08 80K 23 80K N14 N2 N 0 1 N N N -14.419 -30.305 -6.751 1.708 -2.270 -0.775 N14 80K 24 80K N23 N3 N 0 1 N N N -17.084 -29.291 -6.652 3.587 0.858 -0.438 N23 80K 25 80K N29 N4 N 0 1 Y N N -20.598 -27.760 -9.775 5.014 4.997 0.094 N29 80K 26 80K O05 O1 O 0 1 N N N -18.227 -33.112 -9.049 -6.900 1.234 -0.403 O05 80K 27 80K O07 O2 O 0 1 N N N -17.316 -33.985 -10.967 -6.118 -0.393 0.888 O07 80K 28 80K O22 O3 O 0 1 N N N -17.944 -31.347 -6.134 3.534 -0.752 -1.964 O22 80K 29 80K S11 S1 S 0 1 N N N -15.175 -34.162 -6.683 -0.871 -0.750 0.110 S11 80K 30 80K H1 H1 H 0 1 N N N -17.973 -30.692 -10.396 -7.956 2.193 1.865 H1 80K 31 80K H2 H2 H 0 1 N N N -18.184 -32.028 -11.578 -9.231 0.961 2.024 H2 80K 32 80K H3 H3 H 0 1 N N N -19.517 -30.855 -11.299 -7.518 0.483 2.093 H3 80K 33 80K H4 H4 H 0 1 N N N -20.305 -32.174 -7.863 -9.616 -0.684 0.184 H4 80K 34 80K H5 H5 H 0 1 N N N -19.184 -30.814 -8.210 -8.615 -0.624 -1.287 H5 80K 35 80K H6 H6 H 0 1 N N N -20.743 -30.940 -9.092 -7.903 -1.162 0.253 H6 80K 36 80K H7 H7 H 0 1 N N N -20.669 -33.972 -9.486 -8.956 2.948 -0.297 H7 80K 37 80K H8 H8 H 0 1 N N N -21.104 -32.786 -10.763 -9.230 1.776 -1.608 H8 80K 38 80K H9 H9 H 0 1 N N N -19.772 -33.958 -11.042 -10.231 1.717 -0.137 H9 80K 39 80K H10 H10 H 0 1 N N N -18.484 -35.575 -7.832 -3.737 -1.201 -0.095 H10 80K 40 80K H11 H11 H 0 1 N N N -17.252 -36.879 -7.921 -3.463 -0.029 1.216 H11 80K 41 80K H12 H12 H 0 1 N N N -17.522 -34.690 -5.947 -2.304 0.149 -1.602 H12 80K 42 80K H13 H13 H 0 1 N N N -16.485 -36.155 -5.882 -2.030 1.321 -0.291 H13 80K 43 80K H14 H14 H 0 1 N N N -14.720 -32.274 -8.187 0.703 0.954 -0.534 H14 80K 44 80K H15 H15 H 0 1 N N N -16.483 -32.481 -7.907 0.429 -0.218 -1.845 H15 80K 45 80K H16 H16 H 0 1 N N N -15.253 -31.772 -5.406 1.919 -0.838 0.744 H16 80K 46 80K H17 H17 H 0 1 N N N -11.994 -28.954 -6.842 3.298 -1.922 1.309 H17 80K 47 80K H18 H18 H 0 1 N N N -10.974 -27.490 -5.055 4.583 -3.682 2.452 H18 80K 48 80K H19 H19 H 0 1 N N N -12.173 -27.109 -2.889 4.456 -6.010 1.665 H19 80K 49 80K H20 H20 H 0 1 N N N -14.418 -28.181 -2.530 3.044 -6.586 -0.266 H20 80K 50 80K H21 H21 H 0 1 N N N -15.414 -29.661 -4.304 1.754 -4.834 -1.416 H21 80K 51 80K H22 H22 H 0 1 N N N -18.166 -27.547 -6.225 4.542 1.750 -2.078 H22 80K 52 80K H23 H23 H 0 1 N N N -19.113 -29.072 -6.171 5.589 0.742 -1.051 H23 80K 53 80K H24 H24 H 0 1 N N N -16.901 -28.567 -9.133 6.486 1.616 1.064 H24 80K 54 80K H25 H25 H 0 1 N N N -17.719 -28.162 -11.492 7.106 3.676 2.312 H25 80K 55 80K H26 H26 H 0 1 N N N -20.184 -27.657 -11.861 6.123 5.831 1.640 H26 80K 56 80K H27 H27 H 0 1 N N N -20.890 -27.923 -7.682 3.977 4.020 -1.416 H27 80K 57 80K H28 H28 H 0 1 N N N -15.871 -35.414 -9.304 -4.456 1.365 -1.031 H28 80K 58 80K H29 H29 H 0 1 N N N -13.666 -30.794 -7.192 1.120 -2.502 -1.511 H29 80K 59 80K H30 H30 H 0 1 N N N -16.251 -28.766 -6.827 3.195 1.256 0.355 H30 80K 60 # 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 80K O07 C06 DOUB N N 1 80K C28 C27 DOUB Y N 2 80K C28 N29 SING Y N 3 80K C01 C02 SING N N 4 80K C27 C26 SING Y N 5 80K C04 C02 SING N N 6 80K N29 C30 DOUB Y N 7 80K C06 O05 SING N N 8 80K C06 N08 SING N N 9 80K C02 O05 SING N N 10 80K C02 C03 SING N N 11 80K C26 C25 DOUB Y N 12 80K N08 C09 SING N N 13 80K C30 C25 SING Y N 14 80K C25 C24 SING N N 15 80K C09 C10 SING N N 16 80K C12 S11 SING N N 17 80K C12 C13 SING N N 18 80K N14 C13 SING N N 19 80K N14 C15 SING N N 20 80K C24 N23 SING N N 21 80K S11 C10 SING N N 22 80K N23 C21 SING N N 23 80K C13 C21 SING N N 24 80K C21 O22 DOUB N N 25 80K C16 C15 DOUB Y N 26 80K C16 C17 SING Y N 27 80K C15 C20 SING Y N 28 80K C17 C18 DOUB Y N 29 80K C20 C19 DOUB Y N 30 80K C18 C19 SING Y N 31 80K C01 H1 SING N N 32 80K C01 H2 SING N N 33 80K C01 H3 SING N N 34 80K C03 H4 SING N N 35 80K C03 H5 SING N N 36 80K C03 H6 SING N N 37 80K C04 H7 SING N N 38 80K C04 H8 SING N N 39 80K C04 H9 SING N N 40 80K C09 H10 SING N N 41 80K C09 H11 SING N N 42 80K C10 H12 SING N N 43 80K C10 H13 SING N N 44 80K C12 H14 SING N N 45 80K C12 H15 SING N N 46 80K C13 H16 SING N N 47 80K C16 H17 SING N N 48 80K C17 H18 SING N N 49 80K C18 H19 SING N N 50 80K C19 H20 SING N N 51 80K C20 H21 SING N N 52 80K C24 H22 SING N N 53 80K C24 H23 SING N N 54 80K C26 H24 SING N N 55 80K C27 H25 SING N N 56 80K C28 H26 SING N N 57 80K C30 H27 SING N N 58 80K N08 H28 SING N N 59 80K N14 H29 SING N N 60 80K N23 H30 SING N N 61 # 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 80K SMILES ACDLabs 12.01 "CC(OC(NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2)=O)(C)C" 80K InChI InChI 1.03 "InChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)24-12-13-30-16-19(26-18-9-5-4-6-10-18)20(27)25-15-17-8-7-11-23-14-17/h4-11,14,19,26H,12-13,15-16H2,1-3H3,(H,24,28)(H,25,27)/t19-/m1/s1" 80K InChIKey InChI 1.03 IEAGHLBQWKIVGS-LJQANCHMSA-N 80K SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2" 80K SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NCCSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2" 80K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NCCSC[C@H](C(=O)NCc1cccnc1)Nc2ccccc2" 80K SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2" # 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 80K "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate" 80K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[2-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]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 80K "Create component" 2017-10-23 RCSB 80K "Initial release" 2017-12-13 RCSB #