data_8LL # _chem_comp.id 8LL _chem_comp.name "5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-02 _chem_comp.pdbx_modified_date 2017-09-01 _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 422.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5Y2Y _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 8LL C10 C1 C 0 1 Y N N -12.346 17.763 -25.774 2.899 2.716 -1.373 C10 8LL 1 8LL C13 C2 C 0 1 N N N -13.030 21.037 -24.485 1.124 5.422 0.782 C13 8LL 2 8LL C21 C3 C 0 1 N N N -16.303 9.203 -23.441 -1.280 -4.357 -0.167 C21 8LL 3 8LL C24 C4 C 0 1 N N N -13.020 10.253 -27.883 -4.773 -1.036 -0.350 C24 8LL 4 8LL C26 C5 C 0 1 N N N -14.713 8.415 -28.745 -6.550 0.711 -0.534 C26 8LL 5 8LL C01 C6 C 0 1 Y N N -13.797 18.740 -23.971 1.164 3.109 0.316 C01 8LL 6 8LL C02 C7 C 0 1 Y N N -14.453 18.597 -22.713 0.461 2.652 1.410 C02 8LL 7 8LL C03 C8 C 0 1 Y N N -14.365 17.416 -21.982 0.721 1.396 1.949 C03 8LL 8 8LL C04 C9 C 0 1 Y N N -13.617 16.340 -22.476 1.675 0.585 1.414 C04 8LL 9 8LL C05 C10 C 0 1 Y N N -12.938 16.472 -23.767 2.415 1.013 0.299 C05 8LL 10 8LL C06 C11 C 0 1 Y N N -13.018 17.631 -24.497 2.159 2.290 -0.259 C06 8LL 11 8LL C07 C12 C 0 1 Y N N -12.156 15.357 -24.274 3.406 0.197 -0.274 C07 8LL 12 8LL C08 C13 C 0 1 Y N N -11.516 15.493 -25.511 4.097 0.639 -1.360 C08 8LL 13 8LL C09 C14 C 0 1 Y N N -11.595 16.687 -26.272 3.848 1.898 -1.905 C09 8LL 14 8LL N11 N1 N 0 1 N N N -13.918 19.997 -24.714 0.896 4.368 -0.216 N11 8LL 15 8LL C12 C15 C 0 1 N N N -14.967 20.175 -25.680 -0.472 4.434 -0.748 C12 8LL 16 8LL S14 S1 S 0 1 N N N -12.039 13.813 -23.343 3.743 -1.394 0.402 S14 8LL 17 8LL O15 O1 O 0 1 N N N -12.242 13.874 -21.933 4.732 -1.984 -0.431 O15 8LL 18 8LL O16 O2 O 0 1 N N N -10.690 13.338 -23.397 3.916 -1.208 1.800 O16 8LL 19 8LL N17 N2 N 0 1 N N N -13.158 12.716 -24.015 2.372 -2.305 0.218 N17 8LL 20 8LL C18 C16 C 0 1 N N N -14.194 12.287 -23.142 1.883 -2.628 -1.124 C18 8LL 21 8LL C19 C17 C 0 1 N N N -15.257 11.351 -23.852 0.878 -3.779 -1.037 C19 8LL 22 8LL O20 O3 O 0 1 N N N -15.419 10.232 -22.995 -0.274 -3.352 -0.307 O20 8LL 23 8LL C23 C18 C 0 1 N N N -12.763 11.012 -26.553 -4.195 -2.142 0.536 C23 8LL 24 8LL C25 C19 C 0 1 N N N -13.582 8.804 -27.719 -5.971 -0.394 0.352 C25 8LL 25 8LL H1 H1 H 0 1 N N N -12.422 18.681 -26.338 2.714 3.687 -1.808 H1 8LL 26 8LL H2 H2 H 0 1 N N N -12.298 20.733 -23.722 2.164 5.395 1.108 H2 8LL 27 8LL H3 H3 H 0 1 N N N -12.505 21.283 -25.420 0.907 6.394 0.340 H3 8LL 28 8LL H4 H4 H 0 1 N N N -13.583 21.920 -24.132 0.470 5.258 1.638 H4 8LL 29 8LL H5 H5 H 0 1 N N N -17.385 9.346 -23.303 -1.622 -4.669 -1.154 H5 8LL 30 8LL H6 H6 H 0 1 N N N -16.117 8.741 -24.422 -0.864 -5.215 0.361 H6 8LL 31 8LL H8 H8 H 0 1 N N N -12.067 10.190 -28.429 -4.010 -0.280 -0.531 H8 8LL 32 8LL H9 H9 H 0 1 N N N -13.743 10.835 -28.473 -5.095 -1.463 -1.300 H9 8LL 33 8LL H10 H10 H 0 1 N N N -15.683 8.930 -28.800 -5.787 1.468 -0.715 H10 8LL 34 8LL H11 H11 H 0 1 N N N -14.515 7.903 -29.698 -6.871 0.284 -1.484 H11 8LL 35 8LL H13 H13 H 0 1 N N N -15.029 19.421 -22.320 -0.301 3.276 1.854 H13 8LL 36 8LL H14 H14 H 0 1 N N N -14.874 17.329 -21.033 0.157 1.059 2.807 H14 8LL 37 8LL H15 H15 H 0 1 N N N -13.542 15.423 -21.911 1.862 -0.387 1.846 H15 8LL 38 8LL H16 H16 H 0 1 N N N -10.944 14.663 -25.898 4.858 0.010 -1.799 H16 8LL 39 8LL H17 H17 H 0 1 N N N -11.085 16.767 -27.221 4.417 2.228 -2.762 H17 8LL 40 8LL H18 H18 H 0 1 N N N -15.574 19.259 -25.736 -0.655 5.427 -1.158 H18 8LL 41 8LL H19 H19 H 0 1 N N N -15.604 21.020 -25.378 -0.592 3.689 -1.535 H19 8LL 42 8LL H20 H20 H 0 1 N N N -14.526 20.383 -26.666 -1.183 4.234 0.053 H20 8LL 43 8LL H21 H21 H 0 1 N N N -13.741 11.732 -22.307 1.396 -1.753 -1.554 H21 8LL 44 8LL H22 H22 H 0 1 N N N -14.714 13.175 -22.753 2.720 -2.925 -1.755 H22 8LL 45 8LL H23 H23 H 0 1 N N N -16.213 11.881 -23.975 0.580 -4.079 -2.042 H23 8LL 46 8LL H24 H24 H 0 1 N N N -14.887 11.029 -24.837 1.338 -4.625 -0.527 H24 8LL 47 8LL H25 H25 H 0 1 N N N -12.123 11.860 -26.837 -3.874 -1.715 1.486 H25 8LL 48 8LL H26 H26 H 0 1 N N N -13.753 11.385 -26.251 -4.958 -2.898 0.717 H26 8LL 49 8LL H27 H27 H 0 1 N N N -13.994 8.709 -26.703 -6.735 -1.151 0.534 H27 8LL 50 8LL H28 H28 H 0 1 N N N -12.748 8.097 -27.844 -5.650 0.032 1.302 H28 8LL 51 8LL C22 C22 C 0 1 N N N ? ? ? -2.459 -3.792 0.627 C22 8LL 52 8LL O1 O4 O 0 1 N N N ? ? ? -3.076 -2.741 -0.120 O1 8LL 53 8LL C27 C27 C 0 1 N N N ? ? ? -7.748 1.353 0.168 C27 8LL 54 8LL C28 C28 C 0 1 N N N ? ? ? -8.326 2.458 -0.718 C28 8LL 55 8LL H7 H7 H 0 1 N N N -13.584 13.156 -24.806 1.894 -2.625 0.999 H7 8LL 56 8LL H12 H12 H 0 1 N N N ? ? ? -3.186 -4.583 0.810 H12 8LL 57 8LL H29 H29 H 0 1 N N N ? ? ? -2.101 -3.399 1.579 H29 8LL 58 8LL H30 H30 H 0 1 N N N ? ? ? -8.511 0.596 0.350 H30 8LL 59 8LL H31 H31 H 0 1 N N N ? ? ? -7.426 1.780 1.118 H31 8LL 60 8LL H32 H32 H 0 1 N N N ? ? ? -8.648 2.031 -1.668 H32 8LL 61 8LL H33 H33 H 0 1 N N N ? ? ? -9.180 2.915 -0.217 H33 8LL 62 8LL H34 H34 H 0 1 N N N ? ? ? -7.563 3.215 -0.899 H34 8LL 63 # 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 8LL C26 C25 SING N N 1 8LL C24 C25 SING N N 2 8LL C24 C23 SING N N 3 8LL C09 C10 DOUB Y N 4 8LL C09 C08 SING Y N 5 8LL C10 C06 SING Y N 6 8LL C12 N11 SING N N 7 8LL C08 C07 DOUB Y N 8 8LL N11 C13 SING N N 9 8LL N11 C01 SING N N 10 8LL C06 C01 DOUB Y N 11 8LL C06 C05 SING Y N 12 8LL C07 C05 SING Y N 13 8LL C07 S14 SING N N 14 8LL N17 S14 SING N N 15 8LL N17 C18 SING N N 16 8LL C01 C02 SING Y N 17 8LL C19 C18 SING N N 18 8LL C19 O20 SING N N 19 8LL C05 C04 DOUB Y N 20 8LL C21 O20 SING N N 21 8LL O16 S14 DOUB N N 22 8LL S14 O15 DOUB N N 23 8LL C02 C03 DOUB Y N 24 8LL C04 C03 SING Y N 25 8LL C10 H1 SING N N 26 8LL C13 H2 SING N N 27 8LL C13 H3 SING N N 28 8LL C13 H4 SING N N 29 8LL C21 H5 SING N N 30 8LL C21 H6 SING N N 31 8LL C24 H8 SING N N 32 8LL C24 H9 SING N N 33 8LL C26 H10 SING N N 34 8LL C26 H11 SING N N 35 8LL C02 H13 SING N N 36 8LL C03 H14 SING N N 37 8LL C04 H15 SING N N 38 8LL C08 H16 SING N N 39 8LL C09 H17 SING N N 40 8LL C12 H18 SING N N 41 8LL C12 H19 SING N N 42 8LL C12 H20 SING N N 43 8LL C18 H21 SING N N 44 8LL C18 H22 SING N N 45 8LL C19 H23 SING N N 46 8LL C19 H24 SING N N 47 8LL C23 H25 SING N N 48 8LL C23 H26 SING N N 49 8LL C25 H27 SING N N 50 8LL C25 H28 SING N N 51 8LL C21 C22 SING N N 52 8LL C22 O1 SING N N 53 8LL O1 C23 SING N N 54 8LL C26 C27 SING N N 55 8LL C27 C28 SING N N 56 8LL N17 H7 SING N N 57 8LL C22 H12 SING N N 58 8LL C22 H29 SING N N 59 8LL C27 H30 SING N N 60 8LL C27 H31 SING N N 61 8LL C28 H32 SING N N 62 8LL C28 H33 SING N N 63 8LL C28 H34 SING N N 64 # 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 8LL InChI InChI 1.03 "InChI=1S/C22H34N2O4S/c1-4-5-6-7-15-27-17-18-28-16-14-23-29(25,26)22-13-9-10-19-20(22)11-8-12-21(19)24(2)3/h8-13,23H,4-7,14-18H2,1-3H3" 8LL InChIKey InChI 1.03 ZQDZHRAPTBKCCR-UHFFFAOYSA-N 8LL SMILES_CANONICAL CACTVS 3.385 "CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C" 8LL SMILES CACTVS 3.385 "CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C" 8LL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)C" 8LL SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)C" # 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 8LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-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 8LL "Create component" 2017-08-02 RCSB 8LL "Initial release" 2017-09-06 RCSB #