BioLiP

PDB

BioLiP

PDB CCD ID:

EDP

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O2 S

InChI:

InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1

InChIKey:

IUJDSEJGGMCXSG-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O
CACTVS 3.370	CCC[CH](C)C1(CC)C(=O)NC(=S)NC1=O
OpenEye OEToolkits 1.7.0	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC
OpenEye OEToolkits 1.7.0	CCC[C@@H](C)C1(C(=O)NC(=S)NC1=O)CC
ACDLabs 12.01	O=C1NC(=S)NC(=O)C1(C(C)CCC)CC

Name:

5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;
Thiopental

ZINC:

ZINC000000968353

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).