BioLiP

PDB

BioLiP

PDB CCD ID:

BB7

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O3 S

InChI:

InChI=1S/C5H9NO3S/c1-9-2-3(10)4(6)5(7)8/h10H,2,6H2,1H3,(H,7,8)/b4-3-

InChIKey:

JPINPMIDZIQLCC-ARJAWSKDSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COCC(S)=C(N)C(O)=O
ACDLabs 10.04	O=C(O)/C(N)=C(/S)COC
CACTVS 3.352	COCC(/S)=C(/N)C(O)=O
OpenEye OEToolkits 1.6.1	COCC(=C(C(=O)O)N)S
OpenEye OEToolkits 1.6.1	COC/C(=C(\C(=O)O)/N)/S

Name:

(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid

ZINC:

ZINC000103533676

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).