BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBN

Number of entries in BioLiP:

Chemical formula:

C15 H20 N4 O

InChI:

InChI=1S/C15H20N4O/c20-15(7-10-1-3-11(15)4-2-10)8-17-14-12-5-6-16-13(12)18-9-19-14/h5-6,9-11,20H,1-4,7-8H2,(H2,16,17,18,19)/t10-,11+,15-/m0/s1

InChIKey:

JKQJOCULWFLWGT-RWSFTLGLSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OC1(CC2CCC1CC2)CNc1ncnc2[NH]ccc21
CACTVS 3.385	O[C@]1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NCC3(CC4CCC3CC4)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC[C@]3(CC4CCC3CC4)O
CACTVS 3.385	O[C]1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4

Name:

(1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-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).