BioLiP

PDB

BioLiP

PDB CCD ID:

A1CFW

Number of entries in BioLiP:

Chemical formula:

C7 H9 N S

InChI:

InChI=1S/C7H9NS/c1-6-2-3-7(9-6)4-5-8/h2-5H,8H2,1H3/b5-4+

InChIKey:

MXSLNNGXMQLNAY-SNAWJCMRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(C=CN)cc1
OpenEye OEToolkits 3.1.0.0	Cc1ccc(s1)C=CN
OpenEye OEToolkits 3.1.0.0	Cc1ccc(s1)/C=C/N
CACTVS 3.385	Cc1sc(/C=C/N)cc1
ACDLabs 14.52	Cc1ccc(\C=C\N)s1

Name:

(E)-2-(5-methylthiophen-2-yl)ethen-1-amine

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).