BioLiP

PDB

BioLiP

PDB CCD ID:

3EC

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O2 S

InChI:

InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2

InChIKey:

IXLKFYGLYDVEMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCSCc1oc(C=O)cc1
OpenEye OEToolkits 1.7.6	c1cc(oc1CSCCN)C=O
ACDLabs 12.01	O=Cc1oc(cc1)CSCCN

Name:

5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde

ZINC:

ZINC000263620581

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).