BioLiP

PDB

BioLiP

PDB CCD ID:

KPY

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O4 S

InChI:

InChI=1S/C8H14N2O4S/c1-5(7(11)12)10-2-3-15-4-6(9)8(13)14/h6H,2-4,9H2,1H3,(H,11,12)(H,13,14)/b10-5+/t6-/m0/s1

InChIKey:

GXEFLMSEGCZSFI-UEEORIODSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C/C(=N\CCSC[C@@H](C(=O)O)N)/C(=O)O
CACTVS 3.385	CC(=NCCSC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2	CC(=NCCSCC(C(=O)O)N)C(=O)O
CACTVS 3.385	CC(=NCCSC[C@H](N)C(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CSCC/N=C(/C(=O)O)C

Name:

(2R)-2-AZANYL-3-[2-[(E)-(1-OXIDANYL-1-OXIDANYLIDENE-PROPAN-2-YLIDENE)AMINO]ETHYLSULFANYL]PROPANOIC ACID;
PYRUVOYL-L-THIALYSINE

ZINC:

ZINC000098209086

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).