BioLiP

PDB

BioLiP

PDB CCD ID:

VC2

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O2 S3

InChI:

InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1

InChIKey:

IKSIYRPSHTUWIX-XVMARJQXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C(N2C(S1)CSC2CS)C(=O)O)C
OpenEye OEToolkits 1.7.6	CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C
CACTVS 3.385	CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O
CACTVS 3.385	CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O
ACDLabs 12.01	O=C(O)C1N2C(SCC2SC1(C)C)CS

Name:

(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid

ChEMBL:

CHEMBL5176024

ZINC:

ZINC000219081868

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).