BioLiP

PDB

BioLiP

PDB CCD ID:

XAA

Number of entries in BioLiP:

Chemical formula:

C6 H10 N2 O S

InChI:

InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

InChIKey:

QWDNYLFSFTUIKH-UHNVWZDZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	OC(C(N)c1nccs1)C
OpenEye OEToolkits 1.5.0	CC(C(c1nccs1)N)O
OpenEye OEToolkits 1.5.0	C[C@H]([C@@H](c1nccs1)N)O
CACTVS 3.341	C[CH](O)[CH](N)c1sccn1
CACTVS 3.341	C[C@@H](O)[C@H](N)c1sccn1

Name:

(1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL

DrugBank:

DB03724

ZINC:

ZINC000031976670

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).