BioLiP

PDB

BioLiP

PDB CCD ID:

K8H

Number of entries in BioLiP:

Chemical formula:

C19 H28 N6 O3

InChI:

InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1

InChIKey:

RERIOYBALRXMSF-ATNYBXOESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CCNCC5)O)O
OpenEye OEToolkits 2.0.7	c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O
CACTVS 3.385	Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O

Name:

(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol

ChEMBL:

CHEMBL4595238

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).