BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXT

Number of entries in BioLiP:

Chemical formula:

C17 H18 N8 O

InChI:

InChI=1S/C17H18N8O/c1-17(2)5-4-14(26)25(17)23-16-10-6-12(22-15(10)19-9-20-16)11-8-21-24(3)13(11)7-18/h6,8-9H,4-5H2,1-3H3,(H2,19,20,22,23)

InChIKey:

HLTQWVQKXBCSKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(c2[nH]c3ncnc(NN4C(=O)CCC4(C)C)c3c2)c1C#N
ACDLabs 14.52	N#Cc1n(C)ncc1c1cc2c(ncnc2[NH]1)NN1C(=O)CCC1(C)C
OpenEye OEToolkits 3.1.0.0	CC1(CCC(=O)N1Nc2c3cc([nH]c3ncn2)c4cnn(c4C#N)C)C

Name:

(4M)-4-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-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).