data_J9K # _chem_comp.id J9K _chem_comp.name "tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 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 2014-11-21 _chem_comp.pdbx_modified_date 2015-09-18 _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 429.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9K _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 4d78 _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 J9K C01 C01 C 0 1 N N N -24.248 31.291 -3.187 4.373 -3.213 1.335 C01 J9K 1 J9K C02 C02 C 0 1 N N N -24.628 30.079 -4.013 4.848 -2.898 -0.085 C02 J9K 2 J9K C03 C03 C 0 1 N N N -23.951 28.835 -3.453 6.186 -2.159 -0.023 C03 J9K 3 J9K C04 C04 C 0 1 N N N -26.112 29.905 -3.850 5.023 -4.203 -0.865 C04 J9K 4 J9K O05 O05 O 0 1 N N N -24.319 30.194 -5.422 3.864 -2.064 -0.751 O05 J9K 5 J9K C06 C06 C 0 1 N N N -23.307 31.013 -5.994 3.592 -0.872 -0.187 C06 J9K 6 J9K O07 O07 O 0 1 N N N -22.168 30.977 -5.585 4.162 -0.537 0.833 O07 J9K 7 J9K N08 N08 N 0 1 N N N -23.725 32.077 -6.936 2.688 -0.049 -0.755 N08 J9K 8 J9K C09 C09 C 0 1 N N S -23.180 31.953 -8.283 2.393 1.249 -0.142 C09 J9K 9 J9K C10 C10 C 0 1 N N N -24.226 31.776 -9.350 0.988 1.696 -0.549 C10 J9K 10 J9K S11 S11 S 0 1 N N N -23.854 30.665 -10.722 -0.236 0.549 0.142 S11 J9K 11 J9K C12 C12 C 0 1 N N N -24.374 28.996 -10.303 -1.812 1.235 -0.439 C12 J9K 12 J9K C13 C13 C 0 1 N N N -23.412 27.868 -10.670 -2.964 0.366 0.068 C13 J9K 13 J9K C14 C14 C 0 1 N N N -22.867 27.821 -12.085 -4.273 0.936 -0.415 C14 J9K 14 J9K O15 O15 O 0 1 N N N -23.602 27.425 -12.989 -4.284 1.938 -1.098 O15 J9K 15 J9K N16 N16 N 0 1 N N N -21.515 28.202 -12.444 -5.433 0.331 -0.089 N16 J9K 16 J9K C17 C17 C 0 1 N N N -20.397 28.712 -11.632 -6.705 0.885 -0.558 C17 J9K 17 J9K C18 C18 C 0 1 Y N N -19.680 28.116 -10.429 -7.840 0.029 -0.058 C18 J9K 18 J9K C19 C19 C 0 1 Y N N -20.337 27.894 -9.193 -8.441 0.301 1.161 C19 J9K 19 J9K C20 C20 C 0 1 Y N N -19.614 27.441 -8.090 -9.482 -0.513 1.580 C20 J9K 20 J9K C21 C21 C 0 1 Y N N -18.258 27.210 -8.208 -9.884 -1.562 0.774 C21 J9K 21 J9K N22 N22 N 0 1 Y N N -17.623 27.426 -9.388 -9.289 -1.791 -0.380 N22 J9K 22 J9K C23 C23 C 0 1 Y N N -18.315 27.874 -10.481 -8.300 -1.035 -0.813 C23 J9K 23 J9K C24 C24 C 0 1 N N N -21.997 31.000 -8.444 3.415 2.283 -0.618 C24 J9K 24 J9K C25 C25 C 0 1 Y N N -20.601 31.571 -8.695 4.784 1.906 -0.113 C25 J9K 25 J9K C26 C26 C 0 1 Y N N -19.565 31.236 -7.832 5.601 1.089 -0.872 C26 J9K 26 J9K C27 C27 C 0 1 Y N N -18.289 31.756 -8.066 6.856 0.743 -0.408 C27 J9K 27 J9K C28 C28 C 0 1 Y N N -18.061 32.595 -9.159 7.295 1.214 0.815 C28 J9K 28 J9K C29 C29 C 0 1 Y N N -19.095 32.925 -10.021 6.478 2.031 1.574 C29 J9K 29 J9K C30 C30 C 0 1 Y N N -20.367 32.414 -9.792 5.225 2.381 1.108 C30 J9K 30 J9K H01 H01 H 0 1 N N N -24.741 32.185 -3.598 4.249 -2.284 1.891 H01 J9K 31 J9K H01A H01A H 0 0 N N N -24.570 31.141 -2.146 3.420 -3.740 1.291 H01A J9K 32 J9K H01B H01B H 0 0 N N N -23.157 31.428 -3.217 5.112 -3.840 1.835 H01B J9K 33 J9K H03 H03 H 0 1 N N N -24.232 27.960 -4.058 6.925 -2.785 0.477 H03 J9K 34 J9K H03A H03A H 0 0 N N N -22.859 28.967 -3.484 6.525 -1.934 -1.034 H03A J9K 35 J9K H03B H03B H 0 0 N N N -24.273 28.680 -2.413 6.062 -1.229 0.533 H03B J9K 36 J9K H04 H04 H 0 1 N N N -26.446 29.033 -4.432 4.069 -4.730 -0.909 H04 J9K 37 J9K H04A H04A H 0 0 N N N -26.348 29.748 -2.787 5.361 -3.979 -1.877 H04A J9K 38 J9K H04B H04B H 0 0 N N N -26.629 30.806 -4.211 5.761 -4.829 -0.365 H04B J9K 39 J9K HN08 HN08 H 0 0 N N N -24.334 32.823 -6.669 2.234 -0.315 -1.569 HN08 J9K 40 J9K H09 H09 H 0 1 N N N -22.749 32.942 -8.496 2.445 1.159 0.943 H09 J9K 41 J9K H10 H10 H 0 1 N N N -25.134 31.397 -8.859 0.801 2.700 -0.167 H10 J9K 42 J9K H10A H10A H 0 0 N N N -24.428 32.769 -9.778 0.908 1.701 -1.636 H10A J9K 43 J9K H12 H12 H 0 1 N N N -24.532 28.959 -9.215 -1.928 2.250 -0.060 H12 J9K 44 J9K H12A H12A H 0 0 N N N -25.326 28.804 -10.819 -1.821 1.251 -1.529 H12A J9K 45 J9K H13 H13 H 0 1 N N N -22.550 27.941 -9.991 -2.848 -0.649 -0.312 H13 J9K 46 J9K H13A H13A H 0 0 N N N -23.939 26.919 -10.492 -2.955 0.350 1.158 H13A J9K 47 J9K HN16 HN16 H 0 0 N N N -21.304 28.100 -13.416 -5.425 -0.471 0.457 HN16 J9K 48 J9K H17 H17 H 0 1 N N N -19.592 28.873 -12.364 -6.822 1.900 -0.178 H17 J9K 49 J9K H17A H17A H 0 0 N N N -20.760 29.684 -11.267 -6.715 0.901 -1.648 H17A J9K 50 J9K H19 H19 H 0 1 N N N -21.398 28.076 -9.105 -8.106 1.127 1.770 H19 J9K 51 J9K H20 H20 H 0 1 N N N -20.113 27.272 -7.147 -9.973 -0.331 2.525 H20 J9K 52 J9K H21 H21 H 0 1 N N N -17.698 26.855 -7.355 -10.694 -2.200 1.094 H21 J9K 53 J9K H23 H23 H 0 1 N N N -17.785 28.043 -11.407 -7.840 -1.251 -1.766 H23 J9K 54 J9K H24 H24 H 0 1 N N N -21.938 30.404 -7.521 3.425 2.309 -1.708 H24 J9K 55 J9K H24A H24A H 0 0 N N N -22.230 30.340 -9.293 3.144 3.266 -0.234 H24A J9K 56 J9K H26 H26 H 0 1 N N N -19.743 30.582 -6.991 5.258 0.721 -1.828 H26 J9K 57 J9K H27 H27 H 0 1 N N N -17.476 31.508 -7.399 7.494 0.104 -1.001 H27 J9K 58 J9K H28 H28 H 0 1 N N N -17.071 32.990 -9.334 8.275 0.943 1.178 H28 J9K 59 J9K H29 H29 H 0 1 N N N -18.914 33.575 -10.865 6.821 2.399 2.530 H29 J9K 60 J9K H30 H30 H 0 1 N N N -21.177 32.666 -10.460 4.588 3.023 1.700 H30 J9K 61 # 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 J9K C01 C02 SING N N 1 J9K C02 C03 SING N N 2 J9K C02 C04 SING N N 3 J9K C02 O05 SING N N 4 J9K O05 C06 SING N N 5 J9K C06 O07 DOUB N N 6 J9K C06 N08 SING N N 7 J9K N08 C09 SING N N 8 J9K C09 C10 SING N N 9 J9K C09 C24 SING N N 10 J9K C10 S11 SING N N 11 J9K S11 C12 SING N N 12 J9K C12 C13 SING N N 13 J9K C13 C14 SING N N 14 J9K C14 O15 DOUB N N 15 J9K C14 N16 SING N N 16 J9K N16 C17 SING N N 17 J9K C17 C18 SING N N 18 J9K C18 C19 DOUB Y N 19 J9K C18 C23 SING Y N 20 J9K C19 C20 SING Y N 21 J9K C20 C21 DOUB Y N 22 J9K C21 N22 SING Y N 23 J9K N22 C23 DOUB Y N 24 J9K C24 C25 SING N N 25 J9K C25 C26 DOUB Y N 26 J9K C25 C30 SING Y N 27 J9K C26 C27 SING Y N 28 J9K C27 C28 DOUB Y N 29 J9K C28 C29 SING Y N 30 J9K C29 C30 DOUB Y N 31 J9K C01 H01 SING N N 32 J9K C01 H01A SING N N 33 J9K C01 H01B SING N N 34 J9K C03 H03 SING N N 35 J9K C03 H03A SING N N 36 J9K C03 H03B SING N N 37 J9K C04 H04 SING N N 38 J9K C04 H04A SING N N 39 J9K C04 H04B SING N N 40 J9K N08 HN08 SING N N 41 J9K C09 H09 SING N N 42 J9K C10 H10 SING N N 43 J9K C10 H10A SING N N 44 J9K C12 H12 SING N N 45 J9K C12 H12A SING N N 46 J9K C13 H13 SING N N 47 J9K C13 H13A SING N N 48 J9K N16 HN16 SING N N 49 J9K C17 H17 SING N N 50 J9K C17 H17A SING N N 51 J9K C19 H19 SING N N 52 J9K C20 H20 SING N N 53 J9K C21 H21 SING N N 54 J9K C23 H23 SING N N 55 J9K C24 H24 SING N N 56 J9K C24 H24A SING N N 57 J9K C26 H26 SING N N 58 J9K C27 H27 SING N N 59 J9K C28 H28 SING N N 60 J9K C29 H29 SING N N 61 J9K C30 H30 SING N N 62 # 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 J9K SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2" J9K InChI InChI 1.03 "InChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1" J9K InChIKey InChI 1.03 MVQZDJDMEHCEJW-FQEVSTJZSA-N J9K SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2ccccc2" J9K SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2ccccc2" J9K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSCCC(=O)NCc2cccnc2" J9K SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2" # 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 J9K "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate" J9K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(2S)-1-[3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-propan-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 J9K "Create component" 2014-11-21 EBI J9K "Initial release" 2015-09-23 RCSB #