data_K5G # _chem_comp.id K5G _chem_comp.name "4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Br N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-30 _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 358.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5G _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 6MWL _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 K5G BR1 BR1 BR 0 0 N N N 63.249 11.397 16.967 -6.800 0.849 0.149 BR1 K5G 1 K5G C02 C1 C 0 1 Y N N 64.163 10.150 18.131 -5.249 -0.199 -0.116 C02 K5G 2 K5G C03 C2 C 0 1 Y N N 63.634 8.890 18.279 -4.001 0.337 0.143 C03 K5G 3 K5G C04 C3 C 0 1 Y N N 64.276 7.987 19.094 -2.864 -0.433 -0.052 C04 K5G 4 K5G C18 C4 C 0 1 Y N N 65.439 8.321 19.778 -2.981 -1.739 -0.506 C18 K5G 5 K5G C19 C5 C 0 1 Y N N 65.968 9.598 19.613 -4.231 -2.270 -0.763 C19 K5G 6 K5G C20 C6 C 0 1 Y N N 65.328 10.512 18.784 -5.364 -1.503 -0.563 C20 K5G 7 K5G O05 O1 O 0 1 N N N 63.699 6.760 19.215 -1.635 0.091 0.201 O05 K5G 8 K5G C06 C7 C 0 1 N N N 64.278 5.745 19.929 -0.509 -0.759 -0.022 C06 K5G 9 K5G C07 C8 C 0 1 N N N 63.521 4.477 19.790 0.777 -0.001 0.315 C07 K5G 10 K5G C08 C9 C 0 1 N N N 62.108 4.458 20.294 1.983 -0.911 0.076 C08 K5G 11 K5G C09 C10 C 0 1 N N N 61.390 3.153 20.187 3.249 -0.164 0.408 C09 K5G 12 K5G O10 O2 O 0 1 N N N 61.290 2.664 19.064 3.192 0.983 0.797 O10 K5G 13 K5G N11 N1 N 0 1 N N N 60.871 2.473 21.345 4.445 -0.771 0.273 N11 K5G 14 K5G C12 C11 C 0 1 N N S 60.330 1.456 21.311 5.676 -0.045 0.595 C12 K5G 15 K5G C13 C12 C 0 1 N N N 60.939 0.395 22.390 6.752 -1.043 1.028 C13 K5G 16 K5G C14 C13 C 0 1 N N N 59.850 -0.653 22.585 8.114 -0.370 0.776 C14 K5G 17 K5G S15 S1 S 0 1 N N N 58.428 0.088 22.497 7.841 0.669 -0.692 S15 K5G 18 K5G C16 C14 C 0 1 N N N 58.903 1.489 21.697 6.126 0.730 -0.614 C16 K5G 19 K5G O17 O3 O 0 1 N N N 58.207 2.450 21.425 5.400 1.300 -1.401 O17 K5G 20 K5G H1 H1 H 0 1 N N N 62.727 8.613 17.763 -3.912 1.353 0.496 H1 K5G 21 K5G H2 H2 H 0 1 N N N 65.923 7.604 20.425 -2.097 -2.339 -0.659 H2 K5G 22 K5G H3 H3 H 0 1 N N N 66.875 9.878 20.129 -4.323 -3.286 -1.117 H3 K5G 23 K5G H4 H4 H 0 1 N N N 65.739 11.502 18.650 -6.339 -1.922 -0.761 H4 K5G 24 K5G H5 H5 H 0 1 N N N 65.303 5.590 19.562 -0.587 -1.641 0.614 H5 K5G 25 K5G H6 H6 H 0 1 N N N 64.308 6.028 20.992 -0.486 -1.066 -1.067 H6 K5G 26 K5G H7 H7 H 0 1 N N N 63.493 4.225 18.720 0.856 0.881 -0.321 H7 K5G 27 K5G H8 H8 H 0 1 N N N 62.126 4.746 21.356 1.905 -1.793 0.712 H8 K5G 28 K5G H9 H9 H 0 1 N N N 60.987 2.911 22.236 4.491 -1.689 -0.038 H9 K5G 29 K5G H10 H10 H 0 1 N N N 60.400 0.965 20.329 5.480 0.648 1.413 H10 K5G 30 K5G H11 H11 H 0 1 N N N 61.855 -0.070 21.997 6.641 -1.274 2.087 H11 K5G 31 K5G H12 H12 H 0 1 N N N 61.163 0.899 23.342 6.672 -1.955 0.437 H12 K5G 32 K5G H13 H13 H 0 1 N N N 59.922 -1.418 21.797 8.399 0.244 1.630 H13 K5G 33 K5G H14 H14 H 0 1 N N N 59.962 -1.130 23.570 8.878 -1.121 0.576 H14 K5G 34 K5G H15 H15 H 0 1 N N N 64.076 3.700 20.335 0.754 0.306 1.361 H15 K5G 35 K5G H16 H16 H 0 1 N N N 61.537 5.204 19.722 2.006 -1.218 -0.969 H16 K5G 36 # # 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 K5G BR1 C02 SING N N 1 K5G C02 C03 DOUB Y N 2 K5G C02 C20 SING Y N 3 K5G C03 C04 SING Y N 4 K5G C20 C19 DOUB Y N 5 K5G O10 C09 DOUB N N 6 K5G C04 O05 SING N N 7 K5G C04 C18 DOUB Y N 8 K5G O05 C06 SING N N 9 K5G C19 C18 SING Y N 10 K5G C07 C06 SING N N 11 K5G C07 C08 SING N N 12 K5G C09 C08 SING N N 13 K5G C09 N11 SING N N 14 K5G C12 N11 SING N N 15 K5G C12 C16 SING N N 16 K5G C12 C13 SING N N 17 K5G O17 C16 DOUB N N 18 K5G C16 S15 SING N N 19 K5G C13 C14 SING N N 20 K5G S15 C14 SING N N 21 K5G C03 H1 SING N N 22 K5G C18 H2 SING N N 23 K5G C19 H3 SING N N 24 K5G C20 H4 SING N N 25 K5G C06 H5 SING N N 26 K5G C06 H6 SING N N 27 K5G C07 H7 SING N N 28 K5G C08 H8 SING N N 29 K5G N11 H9 SING N N 30 K5G C12 H10 SING N N 31 K5G C13 H11 SING N N 32 K5G C13 H12 SING N N 33 K5G C14 H13 SING N N 34 K5G C14 H14 SING N N 35 K5G C07 H15 SING N N 36 K5G C08 H16 SING N N 37 # # 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 K5G SMILES ACDLabs 12.01 "Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2" K5G InChI InChI 1.03 "InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1" K5G InChIKey InChI 1.03 WTRVPDIAMVDWRQ-LBPRGKRZSA-N K5G SMILES_CANONICAL CACTVS 3.385 "Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1" K5G SMILES CACTVS 3.385 "Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1" K5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O" K5G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=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 K5G "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide" K5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-bromanylphenoxy)-~{N}-[(3~{S})-2-oxidanylidenethiolan-3-yl]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 K5G "Create component" 2018-10-30 RCSB K5G "Initial release" 2019-04-03 RCSB ##