BioLiP

PDB

BioLiP

PDB CCD ID:

G7N

Number of entries in BioLiP:

Chemical formula:

C14 H17 N7 O2 S

InChI:

InChI=1S/C14H17N7O2S/c1-6(19-13(16)17)12(23)21-14-20-10(7(2)22)11(24-14)8-3-9(15)5-18-4-8/h3-6H,15H2,1-2H3,(H4,16,17,19)(H,20,21,23)/t6-/m1/s1

InChIKey:

GSSILESOVFXWIC-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)NC(=N)N
CACTVS 3.385	C[CH](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C

Name:

(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide

ChEMBL:

CHEMBL4640700

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).