data_V20 # _chem_comp.id V20 _chem_comp.name "N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N2 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-04 _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 382.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V20 _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 2VAU _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 V20 O O O 0 1 N N N 17.541 35.878 4.321 7.980 2.009 0.399 O V20 1 V20 C C C 0 1 N N N 17.371 36.133 5.574 7.686 0.700 0.401 C V20 2 V20 OXT OXT O 0 1 N N N 18.321 36.223 6.389 8.400 -0.079 0.988 OXT V20 3 V20 CA CA C 0 1 N N S 15.982 36.333 6.110 6.465 0.200 -0.328 CA V20 4 V20 N N N 0 1 N N N 15.950 36.461 7.611 6.607 -1.238 -0.591 N V20 5 V20 CB CB C 0 1 N N N 15.419 37.557 5.414 5.223 0.442 0.532 CB V20 6 V20 CAJ CAJ C 0 1 N N N 13.965 37.877 5.856 3.972 0.050 -0.257 CAJ V20 7 V20 CAL CAL C 0 1 N N N 13.498 39.215 5.314 2.730 0.292 0.603 CAL V20 8 V20 CAT CAT C 0 1 N N N 12.042 39.483 5.657 1.498 -0.094 -0.175 CAT V20 9 V20 OAE OAE O 0 1 N N N 11.705 39.780 6.785 1.603 -0.520 -1.305 OAE V20 10 V20 NAO NAO N 0 1 N N N 11.170 39.377 4.673 0.280 0.035 0.386 NAO V20 11 V20 CAW CAW C 0 1 N N R 9.743 39.621 4.872 -0.918 -0.340 -0.370 CAW V20 12 V20 CAK CAK C 0 1 N N N 9.267 40.545 3.805 -1.168 -1.842 -0.217 CAK V20 13 V20 SAI SAI S 0 1 N N N 9.595 39.884 2.147 0.261 -2.760 -0.853 SAI V20 14 V20 CAU CAU C 0 1 N N N 8.987 38.325 4.755 -2.105 0.423 0.159 CAU V20 15 V20 OAF OAF O 0 1 N N N 9.495 37.244 4.592 -1.965 1.201 1.073 OAF V20 16 V20 OAP OAP O 0 1 N N N 7.604 38.468 4.712 -3.318 0.239 -0.386 OAP V20 17 V20 CAX CAX C 0 1 N N S 6.819 37.381 4.184 -4.415 1.008 0.174 CAX V20 18 V20 CAS CAS C 0 1 N N N 5.490 37.413 4.943 -4.537 2.318 -0.561 CAS V20 19 V20 OAD OAD O 0 1 N N N 5.401 38.146 5.983 -5.422 3.239 -0.149 OAD V20 20 V20 OAH OAH O 0 1 N N N 4.503 36.725 4.524 -3.837 2.540 -1.520 OAH V20 21 V20 CAN CAN C 0 1 N N N 6.694 37.708 2.693 -5.718 0.219 0.027 CAN V20 22 V20 SAQ SAQ S 0 1 N N N 6.021 39.309 2.307 -5.627 -1.289 1.031 SAQ V20 23 V20 CAA CAA C 0 1 N N N 4.500 38.831 1.504 -7.234 -2.076 0.731 CAA V20 24 V20 H H H 0 1 N N N 18.468 35.777 4.141 8.774 2.282 0.880 H V20 25 V20 HA HA H 0 1 N N N 15.362 35.449 5.900 6.363 0.734 -1.273 HA V20 26 V20 HN1 1HN H 0 1 N N N 15.943 35.550 8.024 6.703 -1.755 0.270 HN1 V20 27 V20 HN2 2HN H 0 1 N N N 16.759 36.961 7.920 5.831 -1.584 -1.135 HN2 V20 28 V20 HBC1 1HBC H 0 0 N N N 16.055 38.420 5.658 5.285 -0.161 1.438 HBC1 V20 29 V20 HBC2 2HBC H 0 0 N N N 15.404 37.351 4.333 5.168 1.497 0.801 HBC2 V20 30 V20 HAJ1 1HAJ H 0 0 N N N 13.298 37.089 5.476 3.911 0.654 -1.163 HAJ1 V20 31 V20 HAJ2 2HAJ H 0 0 N N N 13.940 37.922 6.955 4.028 -1.005 -0.526 HAJ2 V20 32 V20 HAL1 1HAL H 0 0 N N N 14.117 40.010 5.755 2.792 -0.311 1.508 HAL1 V20 33 V20 HAL2 2HAL H 0 0 N N N 13.596 39.196 4.219 2.674 1.347 0.872 HAL2 V20 34 V20 HAO HAO H 0 1 N N N 11.496 39.122 3.763 0.196 0.376 1.290 HAO V20 35 V20 HAW HAW H 0 1 N N N 9.577 40.058 5.868 -0.772 -0.101 -1.423 HAW V20 36 V20 HAK1 1HAK H 0 0 N N N 8.182 40.688 3.920 -1.314 -2.080 0.837 HAK1 V20 37 V20 HAK2 2HAK H 0 0 N N N 9.808 41.497 3.909 -2.059 -2.121 -0.779 HAK2 V20 38 V20 HAI HAI H 0 1 N N N 9.673 40.864 1.297 -0.093 -4.043 -0.658 HAI V20 39 V20 HAX HAX H 0 1 N N N 7.234 36.369 4.298 -4.224 1.199 1.230 HAX V20 40 V20 HAN1 1HAN H 0 0 N N N 7.704 37.662 2.260 -6.554 0.831 0.366 HAN1 V20 41 V20 HAN2 2HAN H 0 0 N N N 5.986 36.974 2.280 -5.864 -0.050 -1.019 HAN2 V20 42 V20 HAD HAD H 0 1 N N N 4.526 38.077 6.345 -5.464 4.064 -0.651 HAD V20 43 V20 HAA1 1HAA H 0 0 N N N 3.703 38.733 2.256 -7.293 -3.008 1.294 HAA1 V20 44 V20 HAA2 2HAA H 0 0 N N N 4.217 39.598 0.768 -8.032 -1.407 1.052 HAA2 V20 45 V20 HAA3 3HAA H 0 0 N N N 4.643 37.867 0.993 -7.343 -2.287 -0.333 HAA3 V20 46 # 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 V20 O C SING N N 1 V20 C OXT DOUB N N 2 V20 C CA SING N N 3 V20 CA N SING N N 4 V20 CA CB SING N N 5 V20 CB CAJ SING N N 6 V20 CAJ CAL SING N N 7 V20 CAL CAT SING N N 8 V20 CAT OAE DOUB N N 9 V20 CAT NAO SING N N 10 V20 NAO CAW SING N N 11 V20 CAW CAK SING N N 12 V20 CAW CAU SING N N 13 V20 CAK SAI SING N N 14 V20 CAU OAF DOUB N N 15 V20 CAU OAP SING N N 16 V20 OAP CAX SING N N 17 V20 CAX CAS SING N N 18 V20 CAX CAN SING N N 19 V20 CAS OAD SING N N 20 V20 CAS OAH DOUB N N 21 V20 CAN SAQ SING N N 22 V20 SAQ CAA SING N N 23 V20 O H SING N N 24 V20 CA HA SING N N 25 V20 N HN1 SING N N 26 V20 N HN2 SING N N 27 V20 CB HBC1 SING N N 28 V20 CB HBC2 SING N N 29 V20 CAJ HAJ1 SING N N 30 V20 CAJ HAJ2 SING N N 31 V20 CAL HAL1 SING N N 32 V20 CAL HAL2 SING N N 33 V20 NAO HAO SING N N 34 V20 CAW HAW SING N N 35 V20 CAK HAK1 SING N N 36 V20 CAK HAK2 SING N N 37 V20 SAI HAI SING N N 38 V20 CAX HAX SING N N 39 V20 CAN HAN1 SING N N 40 V20 CAN HAN2 SING N N 41 V20 OAD HAD SING N N 42 V20 CAA HAA1 SING N N 43 V20 CAA HAA2 SING N N 44 V20 CAA HAA3 SING N N 45 # 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 V20 SMILES ACDLabs 10.04 "O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC" V20 SMILES_CANONICAL CACTVS 3.341 "CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O" V20 SMILES CACTVS 3.341 "CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" V20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N" V20 SMILES "OpenEye OEToolkits" 1.5.0 "CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" V20 InChI InChI 1.03 "InChI=1S/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9+/m0/s1" V20 InChIKey InChI 1.03 ZBJXRZZOCYDPEK-XHNCKOQMSA-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 V20 "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-[(1S)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" V20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic 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 V20 "Create component" 2007-09-04 RCSB V20 "Modify descriptor" 2011-06-04 RCSB #