data_DQK # _chem_comp.id DQK _chem_comp.name "(2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 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 2018-01-26 _chem_comp.pdbx_modified_date 2023-11-03 _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 388.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQK _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 6FLG _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 DQK CA CA C 0 1 N N S Y N N 31.271 22.204 1.825 8.107 1.412 0.159 CA DQK 1 DQK C C C 0 1 N N N Y N Y 32.043 21.046 1.233 9.498 1.001 0.568 C DQK 2 DQK N N N 0 1 N N N Y Y N 32.022 22.666 3.003 8.113 1.824 -1.251 N DQK 3 DQK O O O 0 1 N N N Y N Y 33.241 21.026 1.316 10.401 1.047 -0.232 O DQK 4 DQK CB CB C 0 1 N N N N N N 30.911 23.286 0.785 7.152 0.230 0.341 CB DQK 5 DQK CAD CAD C 0 1 N N N N N N 32.087 23.807 -0.052 5.720 0.681 0.045 CAD DQK 6 DQK CAE CAE C 0 1 N N N N N N 32.002 23.274 -1.495 4.765 -0.501 0.227 CAE DQK 7 DQK CAF CAF C 0 1 N N N N N N 30.917 23.983 -2.331 3.334 -0.049 -0.069 CAF DQK 8 DQK NAG NAG N 0 1 N N N N N N 31.509 24.472 -3.595 2.419 -1.181 0.105 NAG DQK 9 DQK CAJ CAJ C 0 1 N N N N N N 31.511 23.782 -4.764 1.098 -1.018 -0.103 CAJ DQK 10 DQK OAN OAN O 0 1 N N N N N N 31.006 22.679 -4.962 0.665 0.066 -0.435 OAN DQK 11 DQK CAK CAK C 0 1 N N N N N N 32.195 24.500 -5.910 0.157 -2.182 0.076 CAK DQK 12 DQK CAL CAL C 0 1 N N S N N N 31.508 25.839 -6.203 -1.274 -1.731 -0.220 CAL DQK 13 DQK CAM CAM C 0 1 N N N N N N 31.585 26.065 -7.710 -2.198 -2.920 -0.161 CAM DQK 14 DQK OAP OAP O 0 1 N N N N N N 31.000 25.256 -8.450 -2.905 -3.183 -1.104 OAP DQK 15 DQK OAO OAO O 0 1 N N N N N N 32.308 27.002 -8.084 -2.235 -3.687 0.941 OAO DQK 16 DQK SAQ SAQ S 0 1 N N N N N N 29.846 25.993 -5.480 -1.789 -0.504 1.013 SAQ DQK 17 DQK CAR CAR C 0 1 Y N N N N N 28.561 24.954 -6.396 -3.293 0.125 0.344 CAR DQK 18 DQK CAS CAS C 0 1 Y N N N N N 27.975 25.448 -7.579 -4.060 0.994 1.088 CAS DQK 19 DQK CAT CAT C 0 1 Y N N N N N 26.993 24.732 -8.299 -5.255 1.497 0.549 CAT DQK 20 DQK CAX CAX C 0 1 Y N N N N N 26.427 25.234 -9.495 -6.065 2.386 1.277 CAX DQK 21 DQK CAY CAY C 0 1 Y N N N N N 25.461 24.533 -10.208 -7.217 2.855 0.724 CAY DQK 22 DQK CAZ CAZ C 0 1 Y N N N N N 25.057 23.298 -9.713 -7.607 2.467 -0.556 CAZ DQK 23 DQK CBA CBA C 0 1 Y N N N N N 25.610 22.782 -8.529 -6.848 1.607 -1.290 CBA DQK 24 DQK CAU CAU C 0 1 Y N N N N N 26.581 23.490 -7.807 -5.653 1.102 -0.753 CAU DQK 25 DQK CAV CAV C 0 1 Y N N N N N 27.148 22.989 -6.616 -4.845 0.213 -1.485 CAV DQK 26 DQK CAW CAW C 0 1 Y N N N N N 28.121 23.713 -5.907 -3.693 -0.260 -0.942 CAW DQK 27 DQK HA H1 H 0 1 N N N Y N N 30.317 21.795 2.188 7.776 2.245 0.780 H1 DQK 28 DQK H4 H2 H 0 1 N N N Y N Y 31.520 20.241 0.738 9.687 0.666 1.577 H2 DQK 29 DQK H H3 H 0 1 N N N Y Y N 32.202 21.891 3.609 8.416 1.068 -1.847 H3 DQK 30 DQK H2 H4 H 0 1 N Y N Y Y N 32.889 23.068 2.709 7.206 2.165 -1.532 H4 DQK 31 DQK H6 H6 H 0 1 N N N N N N 30.471 24.140 1.321 7.430 -0.571 -0.345 H6 DQK 32 DQK H7 H7 H 0 1 N N N N N N 30.166 22.861 0.097 7.214 -0.132 1.367 H7 DQK 33 DQK H8 H8 H 0 1 N N N N N N 33.031 23.472 0.402 5.442 1.482 0.731 H8 DQK 34 DQK H9 H9 H 0 1 N N N N N N 32.059 24.906 -0.070 5.658 1.044 -0.981 H9 DQK 35 DQK H10 H10 H 0 1 N N N N N N 31.772 22.199 -1.460 5.043 -1.301 -0.459 H10 DQK 36 DQK H11 H11 H 0 1 N N N N N N 32.976 23.425 -1.983 4.827 -0.863 1.253 H11 DQK 37 DQK H12 H12 H 0 1 N N N N N N 30.513 24.834 -1.762 3.056 0.751 0.617 H12 DQK 38 DQK H13 H13 H 0 1 N N N N N N 30.106 23.274 -2.556 3.272 0.313 -1.095 H13 DQK 39 DQK H14 H14 H 0 1 N N N N N N 31.938 25.375 -3.588 2.765 -2.047 0.371 H14 DQK 40 DQK H15 H15 H 0 1 N N N N N N 32.151 23.868 -6.809 0.435 -2.982 -0.609 H15 DQK 41 DQK H16 H16 H 0 1 N N N N N N 33.246 24.685 -5.643 0.220 -2.544 1.102 H16 DQK 42 DQK H17 H17 H 0 1 N N N N N N 32.099 26.629 -5.717 -1.317 -1.286 -1.214 H17 DQK 43 DQK H18 H18 H 0 1 N N N N N N 32.350 27.011 -9.033 -2.843 -4.438 0.932 H18 DQK 44 DQK H19 H19 H 0 1 N N N N N N 28.289 26.412 -7.950 -3.745 1.286 2.079 H19 DQK 45 DQK H20 H20 H 0 1 N N N N N N 26.756 26.193 -9.866 -5.774 2.696 2.270 H20 DQK 46 DQK H21 H21 H 0 1 N N N N N N 25.038 24.935 -11.117 -7.837 3.538 1.285 H21 DQK 47 DQK H22 H22 H 0 1 N N N N N N 24.309 22.729 -10.245 -8.526 2.853 -0.972 H22 DQK 48 DQK H23 H23 H 0 1 N N N N N N 25.280 21.819 -8.167 -7.164 1.315 -2.281 H23 DQK 49 DQK H24 H24 H 0 1 N N N N N N 26.827 22.028 -6.241 -5.141 -0.093 -2.478 H24 DQK 50 DQK H25 H25 H 0 1 N N N N N N 28.529 23.317 -4.989 -3.076 -0.939 -1.512 H25 DQK 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 DQK CAY CAZ DOUB Y N 1 DQK CAY CAX SING Y N 2 DQK CAZ CBA SING Y N 3 DQK CAX CAT DOUB Y N 4 DQK CBA CAU DOUB Y N 5 DQK OAP CAM DOUB N N 6 DQK CAT CAU SING Y N 7 DQK CAT CAS SING Y N 8 DQK OAO CAM SING N N 9 DQK CAU CAV SING Y N 10 DQK CAM CAL SING N N 11 DQK CAS CAR DOUB Y N 12 DQK CAV CAW DOUB Y N 13 DQK CAR CAW SING Y N 14 DQK CAR SAQ SING N N 15 DQK CAL CAK SING N N 16 DQK CAL SAQ SING N N 17 DQK CAK CAJ SING N N 18 DQK OAN CAJ DOUB N N 19 DQK CAJ NAG SING N N 20 DQK NAG CAF SING N N 21 DQK CAF CAE SING N N 22 DQK CAE CAD SING N N 23 DQK CAD CB SING N N 24 DQK CB CA SING N N 25 DQK C O DOUB N N 26 DQK C CA SING N N 27 DQK CA N SING N N 28 DQK CA HA SING N N 29 DQK C H4 SING N N 30 DQK N H SING N N 31 DQK N H2 SING N N 32 DQK CB H6 SING N N 33 DQK CB H7 SING N N 34 DQK CAD H8 SING N N 35 DQK CAD H9 SING N N 36 DQK CAE H10 SING N N 37 DQK CAE H11 SING N N 38 DQK CAF H12 SING N N 39 DQK CAF H13 SING N N 40 DQK NAG H14 SING N N 41 DQK CAK H15 SING N N 42 DQK CAK H16 SING N N 43 DQK CAL H17 SING N N 44 DQK OAO H18 SING N N 45 DQK CAS H19 SING N N 46 DQK CAX H20 SING N N 47 DQK CAY H21 SING N N 48 DQK CAZ H22 SING N N 49 DQK CBA H23 SING N N 50 DQK CAV H24 SING N N 51 DQK CAW H25 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 DQK InChI InChI 1.03 "InChI=1S/C20H24N2O4S/c21-16(13-23)7-3-4-10-22-19(24)12-18(20(25)26)27-17-9-8-14-5-1-2-6-15(14)11-17/h1-2,5-6,8-9,11,13,16,18H,3-4,7,10,12,21H2,(H,22,24)(H,25,26)/t16-,18-/m0/s1" DQK InChIKey InChI 1.03 QTMVJIQLLCUJNO-WMZOPIPTSA-N DQK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(O)=O)C=O" DQK SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)C[CH](Sc1ccc2ccccc2c1)C(O)=O)C=O" DQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)S[C@@H](CC(=O)NCCCC[C@@H](C=O)N)C(=O)O" DQK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)SC(CC(=O)NCCCCC(C=O)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id DQK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic 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 DQK "Create component" 2018-01-26 RCSB DQK "Initial release" 2018-04-18 RCSB DQK "Modify backbone" 2023-11-03 PDBE #