data_LTQ # _chem_comp.id LTQ _chem_comp.name "(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2016-02-05 _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 411.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTQ _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 5CUH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LTQ O24 O1 O 0 1 N N N 47.624 19.796 9.921 -4.930 -0.228 0.236 O24 LTQ 1 LTQ C23 C1 C 0 1 N N N 48.333 18.853 9.602 -4.072 -0.731 0.930 C23 LTQ 2 LTQ N25 N1 N 0 1 N N N 48.351 17.745 10.327 -4.298 -0.931 2.243 N25 LTQ 3 LTQ O26 O2 O 0 1 N N N 47.381 17.769 11.272 -5.537 -0.554 2.814 O26 LTQ 4 LTQ C19 C2 C 0 1 N N S 49.237 18.826 8.403 -2.754 -1.138 0.321 C19 LTQ 5 LTQ C20 C3 C 0 1 N N N 48.410 18.721 7.100 -2.845 -2.618 -0.116 C20 LTQ 6 LTQ S21 S1 S 0 1 N N N 48.546 20.347 6.427 -1.834 -2.602 -1.656 S21 LTQ 7 LTQ C22 C4 C 0 1 N N N 49.682 21.096 7.522 -2.304 -0.878 -2.097 C22 LTQ 8 LTQ N18 N2 N 0 1 N N N 50.154 19.987 8.382 -2.449 -0.236 -0.779 N18 LTQ 9 LTQ S13 S2 S 0 1 N N N 51.537 20.086 9.139 -2.274 1.396 -0.562 S13 LTQ 10 LTQ O16 O3 O 0 1 N N N 52.100 18.763 9.213 -2.578 2.002 -1.810 O16 LTQ 11 LTQ O17 O4 O 0 1 N N N 52.268 21.006 8.272 -2.954 1.715 0.644 O17 LTQ 12 LTQ N10 N3 N 0 1 N N N 51.364 20.655 10.558 -0.667 1.683 -0.282 N10 LTQ 13 LTQ C11 C5 C 0 1 N N N 50.964 19.779 11.691 -0.123 1.661 1.084 C11 LTQ 14 LTQ C12 C6 C 0 1 N N N 51.527 20.302 13.001 1.102 0.740 1.105 C12 LTQ 15 LTQ C09 C7 C 0 1 N N N 51.472 22.086 10.710 0.255 1.962 -1.394 C09 LTQ 16 LTQ C08 C8 C 0 1 N N N 50.824 22.529 11.985 1.463 1.028 -1.270 C08 LTQ 17 LTQ N07 N4 N 0 1 N N N 51.132 21.698 13.133 2.049 1.165 0.066 N07 LTQ 18 LTQ C04 C9 C 0 1 Y N N 51.199 22.324 14.376 3.243 0.457 0.160 C04 LTQ 19 LTQ C05 C10 C 0 1 Y N N 52.283 21.888 15.202 3.241 -0.929 0.028 C05 LTQ 20 LTQ C06 C11 C 0 1 Y N N 52.498 22.511 16.419 4.421 -1.632 0.121 C06 LTQ 21 LTQ C03 C12 C 0 1 Y N N 50.361 23.351 14.824 4.438 1.137 0.379 C03 LTQ 22 LTQ C15 C13 C 0 1 N N N 49.193 23.963 14.065 4.436 2.637 0.516 C15 LTQ 23 LTQ C02 C14 C 0 1 Y N N 50.547 23.942 16.048 5.621 0.439 0.472 C02 LTQ 24 LTQ C01 C15 C 0 1 Y N N 51.608 23.516 16.835 5.622 -0.953 0.346 C01 LTQ 25 LTQ C14 C16 C 0 1 N N N 51.722 24.119 17.951 6.851 -1.681 0.443 C14 LTQ 26 LTQ N27 N5 N 0 1 N N N 51.844 24.671 18.993 7.826 -2.259 0.519 N27 LTQ 27 LTQ H1 H1 H 0 1 N N N 48.995 16.991 10.194 -3.611 -1.334 2.798 H1 LTQ 28 LTQ H2 H2 H 0 1 N N N 46.937 18.609 11.250 -5.606 -0.737 3.761 H2 LTQ 29 LTQ H3 H3 H 0 1 N N N 49.849 17.915 8.470 -1.976 -1.044 1.078 H3 LTQ 30 LTQ H4 H4 H 0 1 N N N 47.362 18.466 7.314 -2.406 -3.276 0.634 H4 LTQ 31 LTQ H5 H5 H 0 1 N N N 48.837 17.972 6.418 -3.876 -2.901 -0.327 H5 LTQ 32 LTQ H6 H6 H 0 1 N N N 50.521 21.542 6.967 -1.515 -0.399 -2.678 H6 LTQ 33 LTQ H7 H7 H 0 1 N N N 49.187 21.872 8.125 -3.249 -0.861 -2.640 H7 LTQ 34 LTQ H8 H8 H 0 1 N N N 49.866 19.751 11.756 0.172 2.668 1.377 H8 LTQ 35 LTQ H9 H9 H 0 1 N N N 51.347 18.763 11.514 -0.878 1.282 1.773 H9 LTQ 36 LTQ H10 H10 H 0 1 N N N 51.123 19.718 13.841 1.583 0.797 2.082 H10 LTQ 37 LTQ H11 H11 H 0 1 N N N 52.624 20.223 12.994 0.788 -0.287 0.914 H11 LTQ 38 LTQ H12 H12 H 0 1 N N N 52.535 22.369 10.727 -0.251 1.782 -2.343 H12 LTQ 39 LTQ H13 H13 H 0 1 N N N 50.975 22.579 9.861 0.587 2.999 -1.344 H13 LTQ 40 LTQ H14 H14 H 0 1 N N N 51.158 23.554 12.203 1.144 -0.003 -1.424 H14 LTQ 41 LTQ H15 H15 H 0 1 N N N 49.734 22.522 11.838 2.208 1.294 -2.020 H15 LTQ 42 LTQ H16 H16 H 0 1 N N N 52.926 21.082 14.880 2.313 -1.453 -0.146 H16 LTQ 43 LTQ H17 H17 H 0 1 N N N 53.336 22.229 17.039 4.419 -2.707 0.019 H17 LTQ 44 LTQ H18 H18 H 0 1 N N N 48.270 23.416 14.308 4.302 2.907 1.564 H18 LTQ 45 LTQ H19 H19 H 0 1 N N N 49.080 25.018 14.355 5.385 3.036 0.157 H19 LTQ 46 LTQ H20 H20 H 0 1 N N N 49.384 23.898 12.984 3.620 3.055 -0.074 H20 LTQ 47 LTQ H21 H21 H 0 1 N N N 49.883 24.721 16.392 6.548 0.967 0.642 H21 LTQ 48 # 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 LTQ S21 C20 SING N N 1 LTQ S21 C22 SING N N 2 LTQ C20 C19 SING N N 3 LTQ C22 N18 SING N N 4 LTQ O17 S13 DOUB N N 5 LTQ N18 C19 SING N N 6 LTQ N18 S13 SING N N 7 LTQ C19 C23 SING N N 8 LTQ S13 O16 DOUB N N 9 LTQ S13 N10 SING N N 10 LTQ C23 O24 DOUB N N 11 LTQ C23 N25 SING N N 12 LTQ N25 O26 SING N N 13 LTQ N10 C09 SING N N 14 LTQ N10 C11 SING N N 15 LTQ C09 C08 SING N N 16 LTQ C11 C12 SING N N 17 LTQ C08 N07 SING N N 18 LTQ C12 N07 SING N N 19 LTQ N07 C04 SING N N 20 LTQ C15 C03 SING N N 21 LTQ C04 C03 DOUB Y N 22 LTQ C04 C05 SING Y N 23 LTQ C03 C02 SING Y N 24 LTQ C05 C06 DOUB Y N 25 LTQ C02 C01 DOUB Y N 26 LTQ C06 C01 SING Y N 27 LTQ C01 C14 SING N N 28 LTQ C14 N27 TRIP N N 29 LTQ N25 H1 SING N N 30 LTQ O26 H2 SING N N 31 LTQ C19 H3 SING N N 32 LTQ C20 H4 SING N N 33 LTQ C20 H5 SING N N 34 LTQ C22 H6 SING N N 35 LTQ C22 H7 SING N N 36 LTQ C11 H8 SING N N 37 LTQ C11 H9 SING N N 38 LTQ C12 H10 SING N N 39 LTQ C12 H11 SING N N 40 LTQ C09 H12 SING N N 41 LTQ C09 H13 SING N N 42 LTQ C08 H14 SING N N 43 LTQ C08 H15 SING N N 44 LTQ C05 H16 SING N N 45 LTQ C06 H17 SING N N 46 LTQ C15 H18 SING N N 47 LTQ C15 H19 SING N N 48 LTQ C15 H20 SING N N 49 LTQ C02 H21 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 LTQ SMILES ACDLabs 12.01 "O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O" LTQ InChI InChI 1.03 "InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1" LTQ InChIKey InChI 1.03 UGVOWFLXYXPRQV-OAHLLOKOSA-N LTQ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N" LTQ SMILES CACTVS 3.385 "Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[CH]3C(=O)NO)C#N" LTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N" LTQ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSCC3C(=O)NO)C#N" # 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 LTQ "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide" LTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4S)-3-[4-(4-cyano-2-methyl-phenyl)piperazin-1-yl]sulfonyl-N-oxidanyl-1,3-thiazolidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTQ "Create component" 2015-08-04 PDBJ LTQ "Initial release" 2016-02-10 RCSB #