BioLiP

PDB

BioLiP

PDB CCD ID:

4MT

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O S

InChI:

InChI=1S/C9H11NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,7,11H,5-6H2,(H,10,12)

InChIKey:

LFGRKYYKQLXUDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCNC=S)O
ACDLabs 12.01	S=CNCCc1ccc(O)cc1
CACTVS 3.385	Oc1ccc(CCNC=S)cc1

Name:

N-[2-(4-hydroxyphenyl)ethyl]thioformamide;
N-(4-hydroxyphenethyl)methanethioamide

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).