data_LK1 # _chem_comp.id LK1 _chem_comp.name "N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 409.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LK1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LK1 O28 O28 O 0 1 N N N 21.910 -4.590 18.429 0.264 4.415 1.563 O28 LK1 1 LK1 S11 S11 S 0 1 N N N 21.896 -4.289 19.814 1.257 5.359 1.087 S11 LK1 2 LK1 O27 O27 O 0 1 N N N 21.684 -5.449 20.586 0.846 6.635 0.533 O27 LK1 3 LK1 N N N 0 1 N N N 23.268 -3.638 20.308 2.294 4.568 -0.017 N LK1 4 LK1 CA CA C 0 1 N N S 24.629 -3.838 19.844 3.029 5.334 -1.022 CA LK1 5 LK1 C C C 0 1 N N N 25.305 -5.145 20.227 2.127 5.513 -2.230 C LK1 6 LK1 OXT OXT O 0 1 N N N 25.398 -5.936 19.293 2.700 6.299 -3.180 OXT LK1 7 LK1 O O O 0 1 N N N 25.627 -5.359 21.389 1.013 5.022 -2.365 O LK1 8 LK1 CB CB C 0 1 N N N 25.411 -2.658 20.415 4.368 4.673 -1.391 CB LK1 9 LK1 CG CG C 0 1 N N N 26.777 -2.571 19.786 5.306 4.350 -0.225 CG LK1 10 LK1 CD CD C 0 1 N N N 27.454 -1.315 20.236 5.798 5.565 0.520 CD LK1 11 LK1 OE2 OE2 O 0 1 N N N 27.487 -0.360 19.449 6.127 5.294 1.807 OE2 LK1 12 LK1 OE1 OE1 O 0 1 N N N 27.950 -1.315 21.363 5.883 6.682 0.024 OE1 LK1 13 LK1 C12 C12 C 0 1 Y N N 20.823 -3.190 20.182 2.361 5.709 2.423 C12 LK1 14 LK1 C17 C17 C 0 1 Y N N 20.544 -3.064 21.523 2.509 4.782 3.436 C17 LK1 15 LK1 C16 C16 C 0 1 Y N N 19.663 -2.123 22.002 3.379 5.056 4.491 C16 LK1 16 LK1 C15 C15 C 0 1 Y N N 19.048 -1.271 21.109 4.101 6.260 4.529 C15 LK1 17 LK1 C21 C21 C 0 1 Y N N 18.158 -0.356 21.607 4.982 6.553 5.583 C21 LK1 18 LK1 C20 C20 C 0 1 Y N N 17.543 0.535 20.771 5.691 7.754 5.605 C20 LK1 19 LK1 C19 C19 C 0 1 Y N N 17.778 0.482 19.400 5.530 8.678 4.576 C19 LK1 20 LK1 C18 C18 C 0 1 Y N N 18.665 -0.460 18.895 4.659 8.403 3.521 C18 LK1 21 LK1 C14 C14 C 0 1 Y N N 19.319 -1.350 19.751 3.937 7.199 3.483 C14 LK1 22 LK1 C13 C13 C 0 1 Y N N 20.219 -2.319 19.272 3.057 6.906 2.429 C13 LK1 23 LK1 O22 O22 O 0 1 N N N 16.661 1.425 21.300 6.542 8.023 6.633 O22 LK1 24 LK1 C23 C23 C 0 1 N N N 15.431 1.578 20.607 6.723 9.394 6.984 C23 LK1 25 LK1 C24 C24 C 0 1 N N N 14.309 0.808 21.263 7.053 9.482 8.468 C24 LK1 26 LK1 C25 C25 C 0 1 N N N 13.004 1.170 20.578 7.244 10.928 8.917 C25 LK1 27 LK1 C26 C26 C 0 1 N N N 11.853 1.294 21.541 7.531 11.014 10.408 C26 LK1 28 LK1 H H H 0 1 N N N 23.302 -3.828 21.310 2.102 3.580 -0.242 H LK1 29 LK1 HA HA H 0 1 N N N 24.606 -3.898 18.731 3.220 6.326 -0.597 HA LK1 30 LK1 HBC1 1HBC H 0 0 N N N 25.470 -2.701 21.528 4.887 5.308 -2.121 HBC1 LK1 31 LK1 HBC2 2HBC H 0 0 N N N 24.848 -1.701 20.314 4.155 3.730 -1.910 HBC2 LK1 32 LK1 HXT HXT H 0 1 N N N 25.820 -6.753 19.532 2.159 6.447 -3.985 HXT LK1 33 LK1 HGC1 1HGC H 0 0 N N N 26.735 -2.652 18.675 4.829 3.673 0.493 HGC1 LK1 34 LK1 HGC2 2HGC H 0 0 N N N 27.393 -3.478 19.989 6.188 3.814 -0.596 HGC2 LK1 35 LK1 HE2 HE2 H 0 1 N N N 27.917 0.438 19.735 6.443 6.063 2.327 HE2 LK1 36 LK1 H17 H17 H 0 1 N N N 21.043 -3.740 22.238 1.961 3.843 3.428 H17 LK1 37 LK1 H13 H13 H 0 1 N N N 20.448 -2.395 18.196 2.924 7.621 1.619 H13 LK1 38 LK1 H16 H16 H 0 1 N N N 19.453 -2.053 23.083 3.490 4.320 5.284 H16 LK1 39 LK1 H21 H21 H 0 1 N N N 17.935 -0.337 22.687 5.119 5.841 6.395 H21 LK1 40 LK1 H19 H19 H 0 1 N N N 17.265 1.181 18.719 6.080 9.615 4.588 H19 LK1 41 LK1 H18 H18 H 0 1 N N N 18.851 -0.502 17.809 4.549 9.139 2.727 H18 LK1 42 LK1 H231 1H23 H 0 0 N N N 15.536 1.301 19.532 5.800 9.937 6.756 H231 LK1 43 LK1 H232 2H23 H 0 0 N N N 15.166 2.654 20.487 7.537 9.804 6.378 H232 LK1 44 LK1 H241 1H24 H 0 0 N N N 14.270 0.968 22.366 7.957 8.897 8.674 H241 LK1 45 LK1 H242 2H24 H 0 0 N N N 14.495 -0.291 21.273 6.251 9.008 9.047 H242 LK1 46 LK1 H251 1H25 H 0 0 N N N 12.767 0.446 19.764 6.344 11.511 8.690 H251 LK1 47 LK1 H252 2H25 H 0 0 N N N 13.117 2.097 19.969 8.074 11.383 8.365 H252 LK1 48 LK1 H261 1H26 H 0 0 N N N 12.090 2.018 22.355 6.705 10.595 10.991 H261 LK1 49 LK1 H262 2H26 H 0 0 N N N 11.740 0.367 22.150 8.444 10.468 10.664 H262 LK1 50 LK1 H263 3H26 H 0 0 N N N 10.894 1.560 21.038 7.663 12.058 10.708 H263 LK1 51 # 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 LK1 O28 S11 DOUB N N 1 LK1 S11 O27 DOUB N N 2 LK1 S11 N SING N N 3 LK1 S11 C12 SING N N 4 LK1 N CA SING N N 5 LK1 N H SING N N 6 LK1 CA C SING N N 7 LK1 CA CB SING N N 8 LK1 CA HA SING N N 9 LK1 C OXT SING N N 10 LK1 C O DOUB N N 11 LK1 OXT HXT SING N N 12 LK1 CB CG SING N N 13 LK1 CB HBC1 SING N N 14 LK1 CB HBC2 SING N N 15 LK1 CG CD SING N N 16 LK1 CG HGC1 SING N N 17 LK1 CG HGC2 SING N N 18 LK1 CD OE2 SING N N 19 LK1 CD OE1 DOUB N N 20 LK1 OE2 HE2 SING N N 21 LK1 C12 C17 SING Y N 22 LK1 C12 C13 DOUB Y N 23 LK1 C17 C16 DOUB Y N 24 LK1 C17 H17 SING N N 25 LK1 C16 C15 SING Y N 26 LK1 C16 H16 SING N N 27 LK1 C15 C21 SING Y N 28 LK1 C15 C14 DOUB Y N 29 LK1 C21 C20 DOUB Y N 30 LK1 C21 H21 SING N N 31 LK1 C20 C19 SING Y N 32 LK1 C20 O22 SING N N 33 LK1 C19 C18 DOUB Y N 34 LK1 C19 H19 SING N N 35 LK1 C18 C14 SING Y N 36 LK1 C18 H18 SING N N 37 LK1 C14 C13 SING Y N 38 LK1 C13 H13 SING N N 39 LK1 O22 C23 SING N N 40 LK1 C23 C24 SING N N 41 LK1 C23 H231 SING N N 42 LK1 C23 H232 SING N N 43 LK1 C24 C25 SING N N 44 LK1 C24 H241 SING N N 45 LK1 C24 H242 SING N N 46 LK1 C25 C26 SING N N 47 LK1 C25 H251 SING N N 48 LK1 C25 H252 SING N N 49 LK1 C26 H261 SING N N 50 LK1 C26 H262 SING N N 51 LK1 C26 H263 SING N N 52 # 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 LK1 SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1ccc2c(c1)ccc(OCCCC)c2)CCC(=O)O" LK1 SMILES_CANONICAL CACTVS 3.341 "CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O" LK1 SMILES CACTVS 3.341 "CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O" LK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O" LK1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=O)O" LK1 InChI InChI 1.03 "InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1" LK1 InChIKey InChI 1.03 UAGYXJBYAFGRFR-KRWDZBQOSA-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 LK1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid" LK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(6-butoxynaphthalen-2-yl)sulfonylamino]pentanedioic 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 LK1 "Create component" 2007-02-01 PDBJ LK1 "Modify descriptor" 2011-06-04 RCSB #