BioLiP

PDB

BioLiP

PDB CCD ID:

9TC

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O2

InChI:

InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)

InChIKey:

VGRLXWFIXGZRMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
OpenEye OEToolkits 2.0.7	c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
CACTVS 3.385	O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3

Name:

(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone

ChEMBL:

CHEMBL4802040

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).