BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3J

Number of entries in BioLiP:

Chemical formula:

C12 H15 N7 O S

InChI:

InChI=1S/C12H15N7OS/c13-1-2-14-12(20)8-5-19(3-4-21-8)11-9-10(16-6-15-9)17-7-18-11/h5-7H,1-4,13H2,(H,14,20)(H,15,16,17,18)

InChIKey:

VRAFPHRHTNMYTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23
OpenEye OEToolkits 2.0.7	c1[nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN
ACDLabs 14.52	NCCNC(=O)C1=CN(CCS1)c1ncnc2nc[NH]c12

Name:

N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide

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).