BioLiP

PDB

BioLiP

PDB CCD ID:

WBL

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O2 S2

InChI:

InChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10)/t5-/m0/s1

InChIKey:

PXHOAHBFHLENRB-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1nnc(SC(C)C(=O)OCCC)s1
OpenEye OEToolkits 2.0.7	CCCOC(=O)C(C)Sc1nnc(s1)N
CACTVS 3.385	CCCOC(=O)[C@H](C)Sc1sc(N)nn1
CACTVS 3.385	CCCOC(=O)[CH](C)Sc1sc(N)nn1
OpenEye OEToolkits 2.0.7	CCCOC(=O)[C@H](C)Sc1nnc(s1)N

Name:

propyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

ZINC:

ZINC000040939770

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).