BioLiP

PDB

BioLiP

PDB CCD ID:

3GE

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O6 S

InChI:

InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1

InChIKey:

RSKLLQJITLFPCX-NFNQMPKISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)=O
ACDLabs 12.01	O=S(O)C(C)(C)C(N\C=C(/CO)C=O)C(=O)O
OpenEye OEToolkits 2.0.7	CC(C)(C(C(=O)O)NC=C(CO)C=O)S(=O)O
CACTVS 3.385	CC(C)([CH](NC=C(CO)C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 2.0.7	CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O

Name:

N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine

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).