data_LTK # _chem_comp.id LTK _chem_comp.name "~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Cl N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 366.886 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTK _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 6SQL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LTK C13 C1 C 0 1 Y N N -29.527 8.606 -11.356 3.898 0.525 1.701 C13 LTK 1 LTK C15 C2 C 0 1 Y N N -29.912 10.903 -11.642 3.503 2.048 -0.107 C15 LTK 2 LTK C17 C3 C 0 1 N N N -29.381 12.314 -11.893 3.603 3.435 -0.689 C17 LTK 3 LTK C22 C4 C 0 1 N N N -32.145 8.330 -14.218 -1.242 -1.505 -2.151 C22 LTK 4 LTK C01 C5 C 0 1 Y N N -33.643 6.130 -15.682 -3.469 0.241 -0.734 C01 LTK 5 LTK C02 C6 C 0 1 Y N N -34.244 5.103 -16.403 -4.352 0.984 -0.013 C02 LTK 6 LTK C03 C7 C 0 1 Y N N -35.603 4.814 -16.221 -4.105 1.276 1.323 C03 LTK 7 LTK C04 C8 C 0 1 Y N N -36.332 5.577 -15.309 -2.961 0.816 1.931 C04 LTK 8 LTK C05 C9 C 0 1 Y N N -35.660 6.593 -14.625 -2.041 0.050 1.209 C05 LTK 9 LTK C06 C10 C 0 1 Y N N -34.328 6.852 -14.825 -2.286 -0.246 -0.135 C06 LTK 10 LTK C07 C11 C 0 1 Y N N -33.614 7.920 -14.107 -1.222 -1.048 -0.715 C07 LTK 11 LTK C08 C12 C 0 1 Y N N -34.606 8.470 -13.320 -0.239 -1.347 0.111 C08 LTK 12 LTK C11 C13 C 0 1 Y N N -31.738 9.450 -11.260 2.837 -0.247 -0.306 C11 LTK 13 LTK C12 C14 C 0 1 Y N N -30.876 8.380 -11.191 3.325 -0.496 0.971 C12 LTK 14 LTK C14 C15 C 0 1 Y N N -29.025 9.861 -11.583 3.988 1.796 1.163 C14 LTK 15 LTK C16 C16 C 0 1 Y N N -31.267 10.721 -11.482 2.928 1.031 -0.843 C16 LTK 16 LTK N10 N1 N 0 1 N N N -33.146 9.240 -11.086 2.257 -1.278 -1.048 N10 LTK 17 LTK N18 N2 N 0 1 N N N -28.987 12.467 -13.283 4.874 3.572 -1.413 N18 LTK 18 LTK O19 O1 O 0 1 N N N -33.980 10.955 -12.786 1.767 -2.729 0.888 O19 LTK 19 LTK O20 O2 O 0 1 N N N -35.414 9.788 -11.438 0.745 -3.207 -1.342 O20 LTK 20 LTK S09 S1 S 0 1 N N N -34.288 9.793 -12.219 1.173 -2.305 -0.331 S09 LTK 21 LTK S21 S2 S 0 1 Y N N -36.055 7.705 -13.506 -0.514 -0.670 1.704 S21 LTK 22 LTK CL1 CL1 CL 0 0 N N N -33.279 4.146 -17.563 -5.800 1.574 -0.769 CL23 LTK 23 LTK H1 H1 H 0 1 N N N -28.845 7.770 -11.305 4.273 0.333 2.696 H1 LTK 24 LTK H2 H2 H 0 1 N N N -30.168 13.045 -11.657 2.773 3.600 -1.377 H2 LTK 25 LTK H3 H3 H 0 1 N N N -28.509 12.493 -11.247 3.561 4.170 0.114 H3 LTK 26 LTK H4 H4 H 0 1 N N N -32.035 9.092 -15.003 -0.655 -0.817 -2.759 H4 LTK 27 LTK H5 H5 H 0 1 N N N -31.806 8.743 -13.256 -0.815 -2.506 -2.220 H5 LTK 28 LTK H6 H6 H 0 1 N N N -31.537 7.450 -14.474 -2.270 -1.523 -2.513 H6 LTK 29 LTK H7 H7 H 0 1 N N N -32.593 6.337 -15.830 -3.676 0.017 -1.770 H7 LTK 30 LTK H8 H8 H 0 1 N N N -36.076 4.017 -16.775 -4.813 1.868 1.885 H8 LTK 31 LTK H10 H10 H 0 1 N N N -37.381 5.389 -15.137 -2.774 1.046 2.969 H10 LTK 32 LTK H11 H11 H 0 1 N N N -31.249 7.383 -11.011 3.255 -1.489 1.392 H11 LTK 33 LTK H12 H12 H 0 1 N N N -27.965 10.023 -11.711 4.437 2.594 1.736 H12 LTK 34 LTK H13 H13 H 0 1 N N N -31.945 11.560 -11.530 2.549 1.228 -1.835 H13 LTK 35 LTK H14 H14 H 0 1 N N N -33.275 8.251 -11.019 2.489 -1.393 -1.982 H14 LTK 36 LTK H15 H15 H 0 1 N N N -28.642 13.394 -13.432 4.965 2.859 -2.122 H15 LTK 37 LTK H16 H16 H 0 1 N N N -28.269 11.805 -13.501 4.964 4.494 -1.813 H16 LTK 38 # # 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 LTK C13 C12 DOUB Y N 1 LTK C13 C14 SING Y N 2 LTK C15 C17 SING N N 3 LTK C15 C14 DOUB Y N 4 LTK C15 C16 SING Y N 5 LTK C17 N18 SING N N 6 LTK C22 C07 SING N N 7 LTK C01 C02 DOUB Y N 8 LTK C01 C06 SING Y N 9 LTK C02 C03 SING Y N 10 LTK C02 CL1 SING N N 11 LTK C03 C04 DOUB Y N 12 LTK C04 C05 SING Y N 13 LTK C05 C06 DOUB Y N 14 LTK C05 S21 SING Y N 15 LTK C06 C07 SING Y N 16 LTK C07 C08 DOUB Y N 17 LTK C08 S09 SING N N 18 LTK C08 S21 SING Y N 19 LTK C11 C12 SING Y N 20 LTK C11 C16 DOUB Y N 21 LTK C11 N10 SING N N 22 LTK N10 S09 SING N N 23 LTK O19 S09 DOUB N N 24 LTK O20 S09 DOUB N N 25 LTK C13 H1 SING N N 26 LTK C17 H2 SING N N 27 LTK C17 H3 SING N N 28 LTK C22 H4 SING N N 29 LTK C22 H5 SING N N 30 LTK C22 H6 SING N N 31 LTK C01 H7 SING N N 32 LTK C03 H8 SING N N 33 LTK C04 H10 SING N N 34 LTK C12 H11 SING N N 35 LTK C14 H12 SING N N 36 LTK C16 H13 SING N N 37 LTK N10 H14 SING N N 38 LTK N18 H15 SING N N 39 LTK N18 H16 SING N N 40 # # 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 LTK InChI InChI 1.03 "InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3" LTK InChIKey InChI 1.03 OMVVAHZLDYMIPY-UHFFFAOYSA-N LTK SMILES_CANONICAL CACTVS 3.385 "Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3" LTK SMILES CACTVS 3.385 "Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3" LTK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl" LTK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl" # _pdbx_chem_comp_identifier.comp_id LTK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTK "Create component" 2019-09-04 PDBE LTK "Initial release" 2020-04-22 RCSB ##