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BioLiP

PDB CCD ID: VAZ
Number of entries in BioLiP: 1
Chemical formula: C13 H22 N2 O9 S2
InChI: InChI=1S/C13H22N2O9S2/c1-25-13(22)9(11(19)20)24-12(21)7(5-26-23)15-8(16)4-2-3-6(14)10(17)18/h6-7,9,13,22,26H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t6-,7-,9-,13-/m0/s1
InChIKey: CRQOTISMRKWURZ-LOSGYTSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CS[C@@H]([C@H](C(=O)O)OC(=O)[C@H](C[S@H]=O)NC(=O)CCC[C@@H](C(=O)O)N)O
CACTVS 3.341CS[C@H](O)[C@@H](OC(=O)[C@H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
ACDLabs 10.04O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(C(=O)O)N)CS=O
OpenEye OEToolkits 1.5.0CSC(C(C(=O)O)OC(=O)C(CS=O)NC(=O)CCCC(C(=O)O)N)O
Name:N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine;
(S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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