BioLiP

PDB

BioLiP

PDB CCD ID:

A1CX4

Number of entries in BioLiP:

Chemical formula:

C18 H18 N8 O3

InChI:

InChI=1S/C18H18N8O3/c1-25-14(7-19)12(8-22-25)13-6-11-15(23-13)20-10-21-16(11)24-26-17(27)29-9-18(26)2-4-28-5-3-18/h6,8,10H,2-5,9H2,1H3,(H2,20,21,23,24)

InChIKey:

KDKJKFKDWOVGNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4C(=O)OCC45CCOCC5)C#N
CACTVS 3.385	Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCOCC5)c3c2)c1C#N
ACDLabs 14.52	N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NN1C(=O)OCC21CCOCC2

Name:

(4M)-1-methyl-4-{4-[(2-oxo-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile

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).