BioLiP

PDB

BioLiP

PDB CCD ID:

60F

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O4 S

InChI:

InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1

InChIKey:

RIXZOZKLGOTDHO-YVGDHZEHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1/C=C/C(=O)SC[C@@H](C(=O)O)N)O
CACTVS 3.385	N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O
CACTVS 3.385	N[C@@H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 2.0.4	c1cc(ccc1C=CC(=O)SCC(C(=O)O)N)O

Name:

(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid

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).