data_K5J # _chem_comp.id K5J _chem_comp.name "4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-31 _chem_comp.pdbx_modified_date 2019-03-29 _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 351.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5J _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 6MWW _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 K5J C10 C1 C 0 1 Y N N -17.814 -12.130 90.370 -2.711 -0.409 0.013 C10 K5J 1 K5J C15 C2 C 0 1 N N N -18.568 -15.547 87.647 -7.082 0.666 -1.622 C15 K5J 2 K5J C17 C3 C 0 1 Y N N -19.267 -14.436 91.111 -5.161 -1.650 0.353 C17 K5J 3 K5J C21 C4 C 0 1 N N N -12.536 -6.317 85.559 6.945 -0.435 -1.302 C21 K5J 4 K5J C22 C5 C 0 1 N N R -11.445 -5.292 85.821 7.527 -1.158 -0.068 C22 K5J 5 K5J C24 C6 C 0 1 N N N -11.852 -3.851 86.011 8.604 -0.442 0.749 C24 K5J 6 K5J O01 O1 O 0 1 N N N -13.190 -5.369 88.943 6.212 1.966 1.139 O01 K5J 7 K5J C02 C7 C 0 1 N N N -12.840 -5.389 87.782 6.354 0.886 0.618 C02 K5J 8 K5J C03 C8 C 0 1 N N R -13.580 -6.145 86.680 5.790 0.416 -0.718 C03 K5J 9 K5J N04 N1 N 0 1 N N N -14.034 -7.393 87.290 4.593 -0.404 -0.516 N04 K5J 10 K5J C05 C9 C 0 1 N N N -15.350 -7.592 87.761 3.375 0.172 -0.509 C05 K5J 11 K5J C06 C10 C 0 1 N N N -15.777 -8.930 88.387 2.143 -0.671 -0.301 C06 K5J 12 K5J C07 C11 C 0 1 N N N -16.227 -8.856 89.866 0.901 0.222 -0.337 C07 K5J 13 K5J C08 C12 C 0 1 N N N -17.421 -9.765 90.226 -0.349 -0.635 -0.126 C08 K5J 14 K5J O09 O2 O 0 1 N N N -17.045 -11.097 89.960 -1.509 0.199 -0.160 O09 K5J 15 K5J C11 C13 C 0 1 Y N N -18.426 -12.941 89.425 -3.879 0.339 -0.014 C11 K5J 16 K5J C12 C14 C 0 1 Y N N -19.205 -14.070 89.756 -5.101 -0.282 0.156 C12 K5J 17 K5J S13 S1 S 0 1 N N N -19.851 -14.999 88.562 -6.585 0.667 0.122 S13 K5J 18 K5J O14 O3 O 0 1 N N N -20.476 -16.144 89.072 -6.177 1.968 0.523 O14 K5J 19 K5J O16 O4 O 0 1 N N N -20.581 -14.196 87.663 -7.502 -0.086 0.903 O16 K5J 20 K5J C18 C15 C 0 1 Y N N -18.621 -13.667 92.092 -3.998 -2.397 0.386 C18 K5J 21 K5J C19 C16 C 0 1 Y N N -17.872 -12.520 91.716 -2.774 -1.781 0.211 C19 K5J 22 K5J O20 O5 O 0 1 N N N -16.160 -6.684 87.632 3.269 1.370 -0.670 O20 K5J 23 K5J C23 C17 C 0 1 N N R -11.650 -4.724 87.225 7.134 -0.304 1.150 C23 K5J 24 K5J H151 H1 H 0 0 N N N -17.926 -16.193 88.264 -6.295 1.119 -2.225 H151 K5J 25 K5J H152 H2 H 0 0 N N N -18.948 -16.121 86.789 -7.248 -0.360 -1.952 H152 K5J 26 K5J H153 H3 H 0 0 N N N -17.983 -14.689 87.284 -8.003 1.238 -1.738 H153 K5J 27 K5J H171 H4 H 0 0 N N N -19.818 -15.319 91.401 -6.116 -2.134 0.490 H171 K5J 28 K5J H211 H5 H 0 0 N N N -12.999 -6.136 84.578 7.699 0.205 -1.761 H211 K5J 29 K5J H212 H6 H 0 0 N N N -12.116 -7.333 85.584 6.563 -1.157 -2.024 H212 K5J 30 K5J H221 H7 H 0 0 N N N -10.420 -5.516 85.490 7.483 -2.247 -0.056 H221 K5J 31 K5J H241 H8 H 0 0 N N N -11.136 -3.046 85.790 9.243 -1.054 1.385 H241 K5J 32 K5J H242 H9 H 0 0 N N N -12.865 -3.527 85.732 9.085 0.425 0.296 H242 K5J 33 K5J H031 H10 H 0 0 N N N -14.430 -5.549 86.315 5.570 1.264 -1.367 H031 K5J 34 K5J H041 H11 H 0 0 N N N -13.380 -8.144 87.378 4.677 -1.362 -0.387 H041 K5J 35 K5J H062 H12 H 0 0 N N N -16.615 -9.329 87.797 2.077 -1.418 -1.092 H062 K5J 36 K5J H061 H13 H 0 0 N N N -14.923 -9.621 88.326 2.204 -1.171 0.666 H061 K5J 37 K5J H071 H14 H 0 0 N N N -15.374 -9.145 90.498 0.968 0.969 0.454 H071 K5J 38 K5J H072 H15 H 0 0 N N N -16.510 -7.816 90.086 0.841 0.721 -1.304 H072 K5J 39 K5J H081 H16 H 0 0 N N N -17.669 -9.652 91.292 -0.415 -1.382 -0.917 H081 K5J 40 K5J H082 H17 H 0 0 N N N -18.295 -9.494 89.615 -0.288 -1.134 0.841 H082 K5J 41 K5J H111 H18 H 0 0 N N N -18.299 -12.695 88.381 -3.833 1.407 -0.167 H111 K5J 42 K5J H181 H19 H 0 0 N N N -18.693 -13.947 93.132 -4.047 -3.464 0.548 H181 K5J 43 K5J H191 H20 H 0 0 N N N -17.347 -11.948 92.467 -1.867 -2.366 0.228 H191 K5J 44 K5J H231 H21 H 0 0 N N N -10.768 -4.559 87.861 6.788 -0.763 2.076 H231 K5J 45 # # 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 K5J C21 C22 SING N N 1 K5J C21 C03 SING N N 2 K5J C22 C24 SING N N 3 K5J C22 C23 SING N N 4 K5J C24 C23 SING N N 5 K5J C03 N04 SING N N 6 K5J C03 C02 SING N N 7 K5J C23 C02 SING N N 8 K5J N04 C05 SING N N 9 K5J O20 C05 DOUB N N 10 K5J C15 S13 SING N N 11 K5J O16 S13 DOUB N N 12 K5J C05 C06 SING N N 13 K5J C02 O01 DOUB N N 14 K5J C06 C07 SING N N 15 K5J S13 O14 DOUB N N 16 K5J S13 C12 SING N N 17 K5J C11 C12 DOUB Y N 18 K5J C11 C10 SING Y N 19 K5J C12 C17 SING Y N 20 K5J C07 C08 SING N N 21 K5J O09 C08 SING N N 22 K5J O09 C10 SING N N 23 K5J C10 C19 DOUB Y N 24 K5J C17 C18 DOUB Y N 25 K5J C19 C18 SING Y N 26 K5J C15 H151 SING N N 27 K5J C15 H152 SING N N 28 K5J C15 H153 SING N N 29 K5J C17 H171 SING N N 30 K5J C21 H211 SING N N 31 K5J C21 H212 SING N N 32 K5J C22 H221 SING N N 33 K5J C24 H241 SING N N 34 K5J C24 H242 SING N N 35 K5J C03 H031 SING N N 36 K5J N04 H041 SING N N 37 K5J C06 H062 SING N N 38 K5J C06 H061 SING N N 39 K5J C07 H071 SING N N 40 K5J C07 H072 SING N N 41 K5J C08 H081 SING N N 42 K5J C08 H082 SING N N 43 K5J C11 H111 SING N N 44 K5J C18 H181 SING N N 45 K5J C19 H191 SING N N 46 K5J C23 H231 SING N N 47 # # 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 K5J SMILES ACDLabs 12.01 "c1(cccc(c1)S(C)(=O)=O)OCCCC(NC3CC2CC2C3=O)=O" K5J InChI InChI 1.03 "InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m1/s1" K5J InChIKey InChI 1.03 MNLBJMNPVMBTLW-KCPJHIHWSA-N K5J SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1" K5J SMILES CACTVS 3.385 "C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1" K5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O" K5J SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O" # # 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 K5J "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide" K5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-methylsulfonylphenoxy)-~{N}-[(1~{R},3~{R},5~{R})-2-oxidanylidene-3-bicyclo[3.1.0]hexanyl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5J "Create component" 2018-10-31 RCSB K5J "Initial release" 2019-04-03 RCSB ##