BioLiP

PDB

BioLiP

PDB CCD ID:

94I

Number of entries in BioLiP:

Chemical formula:

C16 H21 N9 O

InChI:

InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)

InChIKey:

BIKUTIAECDVFLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
OpenEye OEToolkits 2.0.6	c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
OpenEye OEToolkits 2.0.6	[H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N

Name:

3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide

ChEMBL:

CHEMBL4212068

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).