BioLiP

PDB

BioLiP

PDB CCD ID:

KM2

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 S

InChI:

InChI=1S/C12H16N4S/c1-7(6-13)16-9-4-2-3-8-5-10(12(14)15)17-11(8)9/h2-5,7,16H,6,13H2,1H3,(H3,14,15)/t7-/m0/s1

InChIKey:

ZAZAVGHCOORPKF-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CN)Nc1cccc2c1sc(c2)C(=N)N
CACTVS 3.385	C[CH](CN)Nc1cccc2cc(sc12)C(N)=N
CACTVS 3.385	C[C@@H](CN)Nc1cccc2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2cccc(c2s1)N[C@@H](C)CN)/N

Name:

7-[[(2~{S})-1-azanylpropan-2-yl]amino]-1-benzothiophene-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).