data_11D # _chem_comp.id 11D _chem_comp.name "11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "11-(Dansylamino)undecanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 434.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11D _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 3AKM _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 11D C1 C1 C 0 1 Y N N 29.628 -36.698 69.390 5.342 1.106 -1.910 C1 11D 1 11D C2 C2 C 0 1 Y N N 29.633 -35.512 68.662 5.200 1.071 -0.514 C2 11D 2 11D C3 C3 C 0 1 Y N N 28.348 -34.791 68.498 4.620 -0.067 0.098 C3 11D 3 11D C4 C4 C 0 1 Y N N 27.122 -35.373 69.105 4.198 -1.140 -0.705 C4 11D 4 11D C5 C5 C 0 1 Y N N 27.226 -36.559 69.822 4.351 -1.072 -2.056 C5 11D 5 11D C6 C6 C 0 1 Y N N 28.454 -37.203 69.952 4.922 0.047 -2.657 C6 11D 6 11D C7 C7 C 0 1 Y N N 30.856 -34.920 68.038 5.625 2.149 0.293 C7 11D 7 11D C8 C8 C 0 1 Y N N 30.714 -33.731 67.332 5.468 2.074 1.660 C8 11D 8 11D C9 C9 C 0 1 Y N N 29.479 -33.097 67.204 4.896 0.950 2.250 C9 11D 9 11D C10 C10 C 0 1 Y N N 28.316 -33.609 67.773 4.478 -0.104 1.496 C10 11D 10 11D N11 N11 N 0 1 N N N 32.144 -35.483 68.112 6.199 3.278 -0.288 N11 11D 11 11D C12 C12 C 0 1 N N N 32.490 -36.538 69.055 5.415 4.482 0.017 C12 11D 12 11D C13 C13 C 0 1 N N N 33.179 -34.974 67.222 7.596 3.437 0.139 C13 11D 13 11D S14 S14 S 0 1 N N N 25.709 -34.640 68.973 3.474 -2.567 0.033 S14 11D 14 11D O15 O15 O 0 1 N N N 25.682 -33.513 69.862 3.108 -3.430 -1.035 O15 11D 15 11D O16 O16 O 0 1 N N N 24.654 -35.544 69.345 4.343 -2.960 1.086 O16 11D 16 11D N17 N17 N 0 1 N N N 25.534 -34.158 67.451 2.060 -2.085 0.749 N17 11D 17 11D C18 C18 C 0 1 N N N 24.647 -34.831 66.527 0.964 -1.564 -0.071 C18 11D 18 11D C19 C19 C 0 1 N N N 23.175 -34.531 66.758 -0.331 -1.574 0.743 C19 11D 19 11D C20 C20 C 0 1 N N N 22.352 -35.168 65.646 -1.476 -1.030 -0.114 C20 11D 20 11D C21 C21 C 0 1 N N N 20.949 -35.525 66.120 -2.772 -1.040 0.700 C21 11D 21 11D C22 C22 C 0 1 N N N 20.113 -36.094 64.978 -3.917 -0.496 -0.156 C22 11D 22 11D C23 C23 C 0 1 N N N 20.998 -36.835 63.980 -5.212 -0.506 0.658 C23 11D 23 11D C24 C24 C 0 1 N N N 20.160 -37.579 62.947 -6.357 0.038 -0.199 C24 11D 24 11D C25 C25 C 0 1 N N N 20.906 -37.647 61.622 -7.652 0.029 0.615 C25 11D 25 11D C26 C26 C 0 1 N N N 20.095 -38.384 60.571 -8.797 0.573 -0.242 C26 11D 26 11D C27 C27 C 0 1 N N N 20.493 -37.924 59.175 -10.093 0.563 0.572 C27 11D 27 11D C28 C28 C 0 1 N N N 19.934 -36.536 58.937 -11.220 1.099 -0.272 C28 11D 28 11D O29 O29 O 0 1 N N N 20.082 -36.001 57.813 -11.010 1.452 -1.408 O29 11D 29 11D O30 O30 O 0 1 N N N 19.364 -35.955 59.891 -12.459 1.183 0.239 O30 11D 30 11D H1 H1 H 0 1 N N N 30.553 -37.240 69.523 5.779 1.969 -2.389 H1 11D 31 11D H5 H5 H 0 1 N N N 26.347 -36.985 70.282 4.025 -1.898 -2.671 H5 11D 32 11D H6 H6 H 0 1 N N N 28.500 -38.128 70.508 5.028 0.079 -3.731 H6 11D 33 11D H8 H8 H 0 1 N N N 31.583 -33.287 66.870 5.792 2.896 2.281 H8 11D 34 11D H9 H9 H 0 1 N N N 29.422 -32.176 66.643 4.783 0.913 3.323 H9 11D 35 11D H10 H10 H 0 1 N N N 27.382 -33.082 67.649 4.037 -0.967 1.972 H10 11D 36 11D H12 H12 H 0 1 N N N 33.547 -36.814 68.926 5.375 4.627 1.096 H12 11D 37 11D H12A H12A H 0 0 N N N 32.328 -36.179 70.082 5.885 5.349 -0.449 H12A 11D 38 11D H12B H12B H 0 0 N N N 31.856 -37.418 68.869 4.403 4.365 -0.372 H12B 11D 39 11D H13 H13 H 0 1 N N N 34.119 -35.515 67.405 8.169 2.560 -0.161 H13 11D 40 11D H13A H13A H 0 0 N N N 32.869 -35.121 66.177 8.019 4.326 -0.329 H13A 11D 41 11D H13B H13B H 0 0 N N N 33.331 -33.901 67.412 7.635 3.543 1.223 H13B 11D 42 11D HN17 HN17 H 0 0 N N N 25.197 -33.218 67.506 1.958 -2.148 1.712 HN17 11D 43 11D H18 H18 H 0 1 N N N 24.905 -34.505 65.509 1.193 -0.543 -0.377 H18 11D 44 11D H18A H18A H 0 0 N N N 24.795 -35.915 66.641 0.842 -2.190 -0.955 H18A 11D 45 11D H19 H19 H 0 1 N N N 22.863 -34.944 67.729 -0.560 -2.595 1.049 H19 11D 46 11D H19A H19A H 0 0 N N N 23.017 -33.442 66.756 -0.210 -0.948 1.627 H19A 11D 47 11D H20 H20 H 0 1 N N N 22.273 -34.455 64.812 -1.247 -0.009 -0.420 H20 11D 48 11D H20A H20A H 0 0 N N N 22.858 -36.087 65.314 -1.598 -1.656 -0.998 H20A 11D 49 11D H21 H21 H 0 1 N N N 21.023 -36.278 66.918 -3.000 -2.061 1.007 H21 11D 50 11D H21A H21A H 0 0 N N N 20.460 -34.617 66.503 -2.650 -0.414 1.584 H21A 11D 51 11D H22 H22 H 0 1 N N N 19.371 -36.794 65.390 -3.688 0.525 -0.463 H22 11D 52 11D H22A H22A H 0 0 N N N 19.601 -35.269 64.461 -4.038 -1.122 -1.041 H22A 11D 53 11D H23 H23 H 0 1 N N N 21.638 -36.106 63.461 -5.441 -1.526 0.964 H23 11D 54 11D H23A H23A H 0 0 N N N 21.619 -37.561 64.525 -5.090 0.120 1.542 H23A 11D 55 11D H24 H24 H 0 1 N N N 19.963 -38.600 63.306 -6.128 1.059 -0.506 H24 11D 56 11D H24A H24A H 0 0 N N N 19.208 -37.048 62.801 -6.478 -0.587 -1.083 H24A 11D 57 11D H25 H25 H 0 1 N N N 21.099 -36.623 61.269 -7.881 -0.992 0.921 H25 11D 58 11D H25A H25A H 0 0 N N N 21.857 -38.179 61.776 -7.531 0.655 1.499 H25A 11D 59 11D H26 H26 H 0 1 N N N 20.282 -39.464 60.662 -8.568 1.594 -0.548 H26 11D 60 11D H26A H26A H 0 0 N N N 19.026 -38.177 60.729 -8.919 -0.053 -1.126 H26A 11D 61 11D H27 H27 H 0 1 N N N 21.590 -37.900 59.092 -10.321 -0.458 0.878 H27 11D 62 11D H27A H27A H 0 0 N N N 20.087 -38.620 58.426 -9.971 1.189 1.456 H27A 11D 63 11D HO30 HO30 H 0 0 N N N 19.085 -35.090 59.615 -13.149 1.533 -0.341 HO30 11D 64 # # 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 11D C2 C1 DOUB Y N 1 11D C1 C6 SING Y N 2 11D C1 H1 SING N N 3 11D C7 C2 SING Y N 4 11D C3 C2 SING Y N 5 11D C10 C3 SING Y N 6 11D C3 C4 DOUB Y N 7 11D S14 C4 SING N N 8 11D C4 C5 SING Y N 9 11D C5 C6 DOUB Y N 10 11D C5 H5 SING N N 11 11D C6 H6 SING N N 12 11D C8 C7 DOUB Y N 13 11D C7 N11 SING N N 14 11D C9 C8 SING Y N 15 11D C8 H8 SING N N 16 11D C9 C10 DOUB Y N 17 11D C9 H9 SING N N 18 11D C10 H10 SING N N 19 11D C13 N11 SING N N 20 11D N11 C12 SING N N 21 11D C12 H12 SING N N 22 11D C12 H12A SING N N 23 11D C12 H12B SING N N 24 11D C13 H13 SING N N 25 11D C13 H13A SING N N 26 11D C13 H13B SING N N 27 11D N17 S14 SING N N 28 11D S14 O16 DOUB N N 29 11D S14 O15 DOUB N N 30 11D C18 N17 SING N N 31 11D N17 HN17 SING N N 32 11D C18 C19 SING N N 33 11D C18 H18 SING N N 34 11D C18 H18A SING N N 35 11D C20 C19 SING N N 36 11D C19 H19 SING N N 37 11D C19 H19A SING N N 38 11D C20 C21 SING N N 39 11D C20 H20 SING N N 40 11D C20 H20A SING N N 41 11D C22 C21 SING N N 42 11D C21 H21 SING N N 43 11D C21 H21A SING N N 44 11D C23 C22 SING N N 45 11D C22 H22 SING N N 46 11D C22 H22A SING N N 47 11D C24 C23 SING N N 48 11D C23 H23 SING N N 49 11D C23 H23A SING N N 50 11D C25 C24 SING N N 51 11D C24 H24 SING N N 52 11D C24 H24A SING N N 53 11D C26 C25 SING N N 54 11D C25 H25 SING N N 55 11D C25 H25A SING N N 56 11D C27 C26 SING N N 57 11D C26 H26 SING N N 58 11D C26 H26A SING N N 59 11D C28 C27 SING N N 60 11D C27 H27 SING N N 61 11D C27 H27A SING N N 62 11D O29 C28 DOUB N N 63 11D C28 O30 SING N N 64 11D O30 HO30 SING N N 65 # # 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 11D SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C" 11D SMILES_CANONICAL CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O" 11D SMILES CACTVS 3.370 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O" 11D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O" 11D SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O" 11D InChI InChI 1.03 "InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)" 11D InChIKey InChI 1.03 CEPGVMDMVJGHFQ-UHFFFAOYSA-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 11D "SYSTEMATIC NAME" ACDLabs 12.01 "11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid" 11D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]undecanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11D "Create component" 2010-07-20 PDBJ 11D "Modify aromatic_flag" 2011-06-04 RCSB 11D "Modify descriptor" 2011-06-04 RCSB 11D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 11D _pdbx_chem_comp_synonyms.name "11-(Dansylamino)undecanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##