BioLiP

PDB

BioLiP

PDB CCD ID:

0CS

Number of entries in BioLiP:

Chemical formula:

C3 H7 N O5 S

InChI:

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(8)9-7/h2,7H,1,4H2,(H,5,6)/t2-,10-/m0/s1

InChIKey:

XWVCSZNIYHRFRC-HWEYBBGXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C(C(=O)O)N)S(=O)OO
CACTVS 3.341	N[CH](C[S](=O)OO)C(O)=O
CACTVS 3.341	N[C@@H](C[S@@](=O)OO)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CS(=O)OO
OpenEye OEToolkits 1.5.0	C([C@@H](C(=O)O)N)[S@@](=O)OO

Name:

3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE

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).