BioLiP

PDB

BioLiP

PDB CCD ID:

UJW

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 S

InChI:

InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16)

InChIKey:

KHPVBZDLURAJCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCc1sc(cc1c2ccccc2)C(N)=N
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cc(c(s1)CCN)c2ccccc2)/N
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2cc(sc2CCN)C(=N)N

Name:

5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide;
5-(2-aminoethyl)-4-phenylthiophene-2-carboximidamide

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).