data_V10 # _chem_comp.id V10 _chem_comp.name "N^6^-[(1R)-2-[(1R)-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 2007-09-10 _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 V10 _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 2VBD _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 V10 O O O 0 1 N N N 18.270 36.354 6.365 7.799 2.032 1.232 O V10 1 V10 C C C 0 1 N N N 17.282 36.244 5.577 7.598 0.853 0.623 C V10 2 V10 OXT OXT O 0 1 N N N 17.378 35.962 4.361 8.397 -0.042 0.761 OXT V10 3 V10 CA CA C 0 1 N N S 15.872 36.419 6.070 6.375 0.646 -0.233 CA V10 4 V10 N N N 0 1 N N N 15.733 36.479 7.528 6.601 -0.484 -1.145 N V10 5 V10 CB CB C 0 1 N N N 15.304 37.674 5.401 5.171 0.346 0.662 CB V10 6 V10 CAJ CAJ C 0 1 N N N 13.872 37.938 5.959 3.907 0.259 -0.196 CAJ V10 7 V10 CAL CAL C 0 1 N N N 13.372 39.231 5.331 2.703 -0.042 0.699 CAL V10 8 V10 CAT CAT C 0 1 N N N 12.008 39.673 5.729 1.458 -0.128 -0.146 CAT V10 9 V10 OAE OAE O 0 1 N N N 11.747 40.020 6.880 1.527 0.035 -1.346 OAE V10 10 V10 NAO NAO N 0 1 N N N 11.095 39.669 4.752 0.268 -0.385 0.432 NAO V10 11 V10 CAW CAW C 0 1 N N R 9.744 40.129 5.143 -0.942 -0.469 -0.390 CAW V10 12 V10 CAK CAK C 0 1 N N N 9.133 40.791 3.915 -1.077 -1.883 -0.957 CAK V10 13 V10 SAI SAI S 0 1 N N N 9.302 39.738 2.441 0.374 -2.266 -1.977 SAI V10 14 V10 CAU CAU C 0 1 N N N 8.919 38.977 5.616 -2.147 -0.151 0.457 CAU V10 15 V10 OAF OAF O 0 1 N N N 9.366 37.858 5.831 -2.009 0.118 1.627 OAF V10 16 V10 OAP OAP O 0 1 N N N 7.552 39.300 5.807 -3.374 -0.166 -0.088 OAP V10 17 V10 CAX CAX C 0 1 N N R 6.686 38.386 6.418 -4.488 0.150 0.788 CAX V10 18 V10 CAS CAS C 0 1 N N N 5.588 38.084 5.451 -5.004 -1.116 1.422 CAS V10 19 V10 OAD OAD O 0 1 N N N 4.601 37.404 5.857 -6.039 -1.066 2.275 OAD V10 20 V10 OAH OAH O 0 1 N N N 5.722 38.535 4.291 -4.485 -2.176 1.163 OAH V10 21 V10 CAN CAN C 0 1 N N N 6.098 39.122 7.602 -5.606 0.805 -0.026 CAN V10 22 V10 SAQ SAQ S 0 1 N N N 7.202 39.232 8.938 -4.985 2.329 -0.789 SAQ V10 23 V10 CAA CAA C 0 1 N N N 7.964 37.623 9.214 -6.430 2.949 -1.695 CAA V10 24 V10 H H H 0 1 N N N 19.075 36.190 5.889 8.597 2.118 1.770 H V10 25 V10 HA HA H 0 1 N N N 15.302 35.520 5.792 6.181 1.548 -0.813 HA V10 26 V10 HN1 1HN H 0 1 N N N 16.640 36.493 7.949 6.784 -1.332 -0.631 HN1 V10 27 V10 HN2 2HN H 0 1 N N N 15.235 37.308 7.781 5.821 -0.603 -1.774 HN2 V10 28 V10 HBC1 1HBC H 0 0 N N N 15.952 38.536 5.620 5.327 -0.603 1.175 HBC1 V10 29 V10 HBC2 2HBC H 0 0 N N N 15.259 37.528 4.312 5.057 1.142 1.397 HBC2 V10 30 V10 HAJ1 1HAJ H 0 0 N N N 13.203 37.105 5.697 3.750 1.207 -0.710 HAJ1 V10 31 V10 HAJ2 2HAJ H 0 0 N N N 13.892 38.022 7.056 4.021 -0.538 -0.931 HAJ2 V10 32 V10 HAL1 1HAL H 0 0 N N N 14.072 40.028 5.624 2.859 -0.990 1.212 HAL1 V10 33 V10 HAL2 2HAL H 0 0 N N N 13.317 39.035 4.250 2.589 0.755 1.434 HAL2 V10 34 V10 HAO HAO H 0 1 N N N 11.311 39.375 3.821 0.213 -0.516 1.391 HAO V10 35 V10 HAW HAW H 0 1 N N N 9.789 40.845 5.977 -0.875 0.247 -1.209 HAW V10 36 V10 HAK1 1HAK H 0 0 N N N 8.064 40.970 4.103 -1.144 -2.599 -0.138 HAK1 V10 37 V10 HAK2 2HAK H 0 0 N N N 9.664 41.736 3.729 -1.977 -1.945 -1.569 HAK2 V10 38 V10 HAI HAI H 0 1 N N N 9.342 40.484 1.377 0.123 -3.517 -2.403 HAI V10 39 V10 HAX HAX H 0 1 N N N 7.188 37.454 6.718 -4.155 0.837 1.566 HAX V10 40 V10 HAN1 1HAN H 0 0 N N N 5.837 40.142 7.282 -5.939 0.118 -0.804 HAN1 V10 41 V10 HAN2 2HAN H 0 0 N N N 5.217 38.558 7.942 -6.443 1.043 0.631 HAN2 V10 42 V10 HAD HAD H 0 1 N N N 3.981 37.290 5.147 -6.334 -1.904 2.657 HAD V10 43 V10 HAA1 1HAA H 0 0 N N N 8.119 37.120 8.248 -6.169 3.878 -2.202 HAA1 V10 44 V10 HAA2 2HAA H 0 0 N N N 8.933 37.758 9.717 -6.742 2.209 -2.432 HAA2 V10 45 V10 HAA3 3HAA H 0 0 N N N 7.305 37.009 9.845 -7.246 3.133 -0.996 HAA3 V10 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 V10 O C SING N N 1 V10 C OXT DOUB N N 2 V10 C CA SING N N 3 V10 CA N SING N N 4 V10 CA CB SING N N 5 V10 CB CAJ SING N N 6 V10 CAJ CAL SING N N 7 V10 CAL CAT SING N N 8 V10 CAT OAE DOUB N N 9 V10 CAT NAO SING N N 10 V10 NAO CAW SING N N 11 V10 CAW CAK SING N N 12 V10 CAW CAU SING N N 13 V10 CAK SAI SING N N 14 V10 CAU OAF DOUB N N 15 V10 CAU OAP SING N N 16 V10 OAP CAX SING N N 17 V10 CAX CAS SING N N 18 V10 CAX CAN SING N N 19 V10 CAS OAD SING N N 20 V10 CAS OAH DOUB N N 21 V10 CAN SAQ SING N N 22 V10 SAQ CAA SING N N 23 V10 O H SING N N 24 V10 CA HA SING N N 25 V10 N HN1 SING N N 26 V10 N HN2 SING N N 27 V10 CB HBC1 SING N N 28 V10 CB HBC2 SING N N 29 V10 CAJ HAJ1 SING N N 30 V10 CAJ HAJ2 SING N N 31 V10 CAL HAL1 SING N N 32 V10 CAL HAL2 SING N N 33 V10 NAO HAO SING N N 34 V10 CAW HAW SING N N 35 V10 CAK HAK1 SING N N 36 V10 CAK HAK2 SING N N 37 V10 SAI HAI SING N N 38 V10 CAX HAX SING N N 39 V10 CAN HAN1 SING N N 40 V10 CAN HAN2 SING N N 41 V10 OAD HAD SING N N 42 V10 CAA HAA1 SING N N 43 V10 CAA HAA2 SING N N 44 V10 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 V10 SMILES ACDLabs 10.04 "O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC" V10 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" V10 SMILES CACTVS 3.341 "CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O" V10 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" V10 SMILES "OpenEye OEToolkits" 1.5.0 "CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N" V10 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" V10 InChIKey InChI 1.03 ZBJXRZZOCYDPEK-CIUDSAMLSA-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 V10 "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine" V10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R)-1-[(2R)-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 V10 "Create component" 2007-09-10 RCSB V10 "Modify descriptor" 2011-06-04 RCSB #