BioLiP

PDB

BioLiP

PDB CCD ID:

EXR

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O2 S

InChI:

InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1

InChIKey:

GAUUPDQWKHTCAX-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)CC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)N
CACTVS 3.385	N[CH](Cc1csc2ccccc12)C(O)=O
CACTVS 3.385	N[C@H](Cc1csc2ccccc12)C(O)=O

Name:

(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid;
3-(3-Benzothienyl)-D-alanine

ZINC:

ZINC000000403160

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).