BioLiP

PDB

BioLiP

PDB CCD ID:

N45

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O2

InChI:

InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

InChIKey:

HKTBYUWLRDZAJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
CACTVS 3.385	CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
OpenEye OEToolkits 2.0.6	CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3

Name:

6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

ChEMBL:

CHEMBL4073443

DrugBank:

DB15219

ZINC:

ZINC000575623807

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).