BioLiP

PDB

BioLiP

PDB CCD ID:

JT2

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 S2

InChI:

InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1

InChIKey:

QYPDCDACLUDSPR-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN)/N
CACTVS 3.385	C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
OpenEye OEToolkits 2.0.7	CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS
CACTVS 3.385	C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N

Name:

4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-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).