BioLiP

PDB

BioLiP

PDB CCD ID:

TIH

Number of entries in BioLiP:

Chemical formula:

C7 H9 N O2 S

InChI:

InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

InChIKey:

WTOFYLAWDLQMBZ-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(sc1)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(sc1)CC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)Cc1sccc1

Name:

BETA(2-THIENYL)ALANINE

ChEMBL:

CHEMBL1236302

DrugBank:

DB03673

ZINC:

ZINC000004141711

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).