BioLiP

PDB

BioLiP

PDB CCD ID:

HEF

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O4 S

InChI:

InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

InChIKey:

HDMHBHNRWDNNCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
ACDLabs 10.04	O=C2C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C
CACTVS 3.341	CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O

Name:

1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

ChEMBL:

CHEMBL31871

DrugBank:

DB07892

ZINC:

ZINC000006143164

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).