BioLiP

PDB

BioLiP

PDB CCD ID:

QAB

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O2 S

InChI:

InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)

InChIKey:

WYOLDVOOOYZSJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1sc2CCCCc2c1C(O)=O
ACDLabs 12.01	O=C(O)c1c2c(sc1N)CCCC2
OpenEye OEToolkits 1.7.2	C1CCc2c(c(c(s2)N)C(=O)O)C1

Name:

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

ZINC:

ZINC000004713681

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).