BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3I

Number of entries in BioLiP:

Chemical formula:

C13 H16 N6 O S

InChI:

InChI=1S/C13H16N6OS/c14-2-4-16-13(20)10-7-19(5-6-21-10)12-9-1-3-15-11(9)17-8-18-12/h1,3,7-8H,2,4-6,14H2,(H,16,20)(H,15,17,18)

InChIKey:

CTPKBBPXVZYOPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCSC(=C3)C(=O)NCCN
CACTVS 3.385	NCCNC(=O)C1=CN(CCS1)c2ncnc3[nH]ccc23
ACDLabs 14.52	NCCNC(=O)C1=CN(CCS1)c1ncnc2[NH]ccc12

Name:

N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-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).