data_PK9 # _chem_comp.id PK9 _chem_comp.name "tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-19 _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 321.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PK9 _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 4D6Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PK9 O15 O15 O 0 1 N N N 18.072 29.337 -7.900 2.941 -1.927 0.003 O15 PK9 1 PK9 C14 C14 C 0 1 N N N 18.161 30.543 -8.064 3.088 -0.723 0.001 C14 PK9 2 PK9 N16 N16 N 0 1 N N N 17.925 31.430 -7.091 4.328 -0.196 -0.006 N16 PK9 3 PK9 C17 C17 C 0 1 N N N 16.623 31.971 -6.739 5.499 -1.077 -0.010 C17 PK9 4 PK9 C18 C18 C 0 1 Y N N 16.062 32.664 -7.952 6.754 -0.243 -0.017 C18 PK9 5 PK9 C23 C23 C 0 1 Y N N 16.619 33.853 -8.410 7.343 0.145 1.171 C23 PK9 6 PK9 N22 N22 N 0 1 Y N N 16.119 34.450 -9.498 8.442 0.874 1.173 N22 PK9 7 PK9 C21 C21 C 0 1 Y N N 15.091 33.913 -10.167 9.020 1.260 0.052 C21 PK9 8 PK9 C20 C20 C 0 1 Y N N 14.503 32.723 -9.755 8.488 0.910 -1.174 C20 PK9 9 PK9 C19 C19 C 0 1 Y N N 15.001 32.085 -8.633 7.337 0.139 -1.216 C19 PK9 10 PK9 C13 C13 C 0 1 N N N 18.568 31.084 -9.418 1.884 0.183 -0.001 C13 PK9 11 PK9 C12 C12 C 0 1 N N N 19.568 32.223 -9.274 0.609 -0.663 0.001 C12 PK9 12 PK9 C11 C11 C 0 1 N N N 20.288 32.467 -10.585 -0.614 0.257 -0.001 C11 PK9 13 PK9 C10 C10 C 0 1 N N N 19.286 32.762 -11.688 -1.889 -0.589 0.001 C10 PK9 14 PK9 C09 C09 C 0 1 N N N 19.566 31.857 -12.881 -3.111 0.331 -0.000 C09 PK9 15 PK9 N08 N08 N 0 1 N N N 18.610 30.778 -12.996 -4.332 -0.479 0.001 N08 PK9 16 PK9 C06 C06 C 0 1 N N N 17.434 30.918 -13.607 -5.539 0.122 0.000 C06 PK9 17 PK9 O07 O07 O 0 1 N N N 17.229 31.722 -14.507 -5.614 1.334 -0.002 O07 PK9 18 PK9 O05 O05 O 0 1 N N N 16.345 30.076 -13.136 -6.661 -0.623 0.001 O05 PK9 19 PK9 C02 C02 C 0 1 N N N 16.012 28.829 -13.749 -7.925 0.091 0.000 C02 PK9 20 PK9 C04 C04 C 0 1 N N N 14.938 29.045 -14.809 -8.015 0.967 -1.250 C04 PK9 21 PK9 C03 C03 C 0 1 N N N 17.257 28.190 -14.360 -9.078 -0.915 0.002 C03 PK9 22 PK9 C01 C01 C 0 1 N N N 15.464 27.969 -12.622 -8.015 0.972 1.248 C01 PK9 23 PK9 H16 H16 H 0 1 N N N 18.711 31.748 -6.561 4.446 0.767 -0.007 H16 PK9 24 PK9 H131 H131 H 0 0 N N N 19.027 30.275 -10.005 1.902 0.814 0.888 H131 PK9 25 PK9 H132 H132 H 0 0 N N N 17.674 31.455 -9.941 1.902 0.811 -0.891 H132 PK9 26 PK9 H171 H171 H 0 0 N N N 15.951 31.156 -6.431 5.484 -1.705 0.880 H171 PK9 27 PK9 H172 H172 H 0 0 N N N 16.729 32.691 -5.914 5.476 -1.707 -0.900 H172 PK9 28 PK9 H23 H23 H 0 1 N N N 17.455 34.294 -7.888 6.898 -0.153 2.109 H23 PK9 29 PK9 H19 H19 H 0 1 N N N 14.572 31.154 -8.294 6.901 -0.154 -2.160 H19 PK9 30 PK9 H21 H21 H 0 1 N N N 14.711 34.415 -11.045 9.919 1.857 0.094 H21 PK9 31 PK9 H20 H20 H 0 1 N N N 13.671 32.303 -10.302 8.966 1.230 -2.089 H20 PK9 32 PK9 H121 H121 H 0 0 N N N 19.034 33.138 -8.979 0.590 -1.293 -0.888 H121 PK9 33 PK9 H122 H122 H 0 0 N N N 20.305 31.962 -8.500 0.590 -1.290 0.892 H122 PK9 34 PK9 H111 H111 H 0 0 N N N 20.967 33.325 -10.472 -0.595 0.888 0.888 H111 PK9 35 PK9 H112 H112 H 0 0 N N N 20.869 31.572 -10.852 -0.595 0.885 -0.891 H112 PK9 36 PK9 H101 H101 H 0 0 N N N 18.267 32.576 -11.318 -1.907 -1.219 -0.888 H101 PK9 37 PK9 H102 H102 H 0 0 N N N 19.378 33.814 -11.996 -1.907 -1.216 0.892 H102 PK9 38 PK9 H091 H091 H 0 0 N N N 19.527 32.462 -13.799 -3.092 0.962 0.889 H091 PK9 39 PK9 H092 H092 H 0 0 N N N 20.572 31.426 -12.768 -3.092 0.959 -0.891 H092 PK9 40 PK9 H08 H08 H 0 1 N N N 18.841 29.889 -12.600 -4.272 -1.447 0.003 H08 PK9 41 PK9 H041 H041 H 0 0 N N N 14.686 28.082 -15.277 -7.951 0.340 -2.139 H041 PK9 42 PK9 H042 H042 H 0 0 N N N 14.039 29.471 -14.339 -8.964 1.503 -1.251 H042 PK9 43 PK9 H043 H043 H 0 0 N N N 15.314 29.738 -15.576 -7.193 1.684 -1.252 H043 PK9 44 PK9 H031 H031 H 0 0 N N N 16.986 27.232 -14.828 -9.014 -1.539 0.893 H031 PK9 45 PK9 H032 H032 H 0 0 N N N 17.679 28.863 -15.121 -10.027 -0.379 0.001 H032 PK9 46 PK9 H033 H033 H 0 0 N N N 18.004 28.015 -13.571 -9.014 -1.542 -0.887 H033 PK9 47 PK9 H011 H011 H 0 0 N N N 15.182 26.982 -13.017 -7.193 1.688 1.247 H011 PK9 48 PK9 H012 H012 H 0 0 N N N 16.234 27.847 -11.846 -8.964 1.507 1.247 H012 PK9 49 PK9 H013 H013 H 0 0 N N N 14.579 28.456 -12.186 -7.951 0.347 2.139 H013 PK9 50 # 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 PK9 O15 C14 DOUB N N 1 PK9 C14 N16 SING N N 2 PK9 C14 C13 SING N N 3 PK9 N16 C17 SING N N 4 PK9 C17 C18 SING N N 5 PK9 C18 C23 SING Y N 6 PK9 C18 C19 DOUB Y N 7 PK9 C23 N22 DOUB Y N 8 PK9 N22 C21 SING Y N 9 PK9 C21 C20 DOUB Y N 10 PK9 C20 C19 SING Y N 11 PK9 C13 C12 SING N N 12 PK9 C12 C11 SING N N 13 PK9 C11 C10 SING N N 14 PK9 C10 C09 SING N N 15 PK9 C09 N08 SING N N 16 PK9 N08 C06 SING N N 17 PK9 C06 O07 DOUB N N 18 PK9 C06 O05 SING N N 19 PK9 O05 C02 SING N N 20 PK9 C02 C04 SING N N 21 PK9 C02 C03 SING N N 22 PK9 C02 C01 SING N N 23 PK9 N16 H16 SING N N 24 PK9 C13 H131 SING N N 25 PK9 C13 H132 SING N N 26 PK9 C17 H171 SING N N 27 PK9 C17 H172 SING N N 28 PK9 C23 H23 SING N N 29 PK9 C19 H19 SING N N 30 PK9 C21 H21 SING N N 31 PK9 C20 H20 SING N N 32 PK9 C12 H121 SING N N 33 PK9 C12 H122 SING N N 34 PK9 C11 H111 SING N N 35 PK9 C11 H112 SING N N 36 PK9 C10 H101 SING N N 37 PK9 C10 H102 SING N N 38 PK9 C09 H091 SING N N 39 PK9 C09 H092 SING N N 40 PK9 N08 H08 SING N N 41 PK9 C04 H041 SING N N 42 PK9 C04 H042 SING N N 43 PK9 C04 H043 SING N N 44 PK9 C03 H031 SING N N 45 PK9 C03 H032 SING N N 46 PK9 C03 H033 SING N N 47 PK9 C01 H011 SING N N 48 PK9 C01 H012 SING N N 49 PK9 C01 H013 SING N N 50 # 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 PK9 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1" PK9 InChI InChI 1.03 "InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)" PK9 InChIKey InChI 1.03 LDXDSDSWWMTDPA-UHFFFAOYSA-N PK9 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1" PK9 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1" PK9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1" PK9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1" # 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 PK9 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate" PK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[6-oxidanylidene-6-(pyridin-3-ylmethylamino)hexyl]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 PK9 "Create component" 2014-11-19 EBI PK9 "Initial release" 2015-09-23 RCSB #