BioLiP

PDB

BioLiP

PDB CCD ID:

IH9

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O4 S

InChI:

InChI=1S/C9H13NO4S/c11-9-3-1-2-8(6-9)7-10-4-5-15(12,13)14/h1-3,6,10-11H,4-5,7H2,(H,12,13,14)

InChIKey:

QKFDBIPXENWQPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1cccc(CNCC[S](O)(=O)=O)c1
ACDLabs 12.01	O=S(=O)(O)CCNCc1cc(O)ccc1
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)O)CNCCS(=O)(=O)O

Name:

2-[(3-hydroxybenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000083358078

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).