BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBK

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O2

InChI:

InChI=1S/C13H16N4O2/c18-13(6-19-9-3-8(13)4-9)5-15-12-10-1-2-14-11(10)16-7-17-12/h1-2,7-9,18H,3-6H2,(H2,14,15,16,17)/t8-,9+,13-/m0/s1

InChIKey:

GFKKKQMMGGHAGZ-RWEMILLDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C]1(CNc2ncnc3[nH]ccc23)COC4CC1C4
ACDLabs 14.52	OC1(CNc2ncnc3[NH]ccc32)COC2CC1C2
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NCC3(COC4CC3C4)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC[C@@]3(COC4CC3C4)O
CACTVS 3.385	O[C@@]1(CNc2ncnc3[nH]ccc23)COC4CC1C4

Name:

(1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol

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).