BioLiP

PDB

BioLiP

PDB CCD ID:

3R9

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O2 S3

InChI:

InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1

InChIKey:

ZTWVMVSSSBGFHH-NGJCXOISSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C(N2C(S1)CSC2CS)C(=O)O
CACTVS 3.385	OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
ACDLabs 12.01	O=C(O)C1N2C(SCC2SC1)CS
CACTVS 3.385	OC(=O)[CH]1CS[CH]2CS[CH](CS)N12
OpenEye OEToolkits 1.7.6	C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O

Name:

(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

ChEMBL:

CHEMBL5267944

ZINC:

ZINC000219081771

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).