BioLiP

PDB

BioLiP

PDB CCD ID:

A1CX3

Number of entries in BioLiP:

Chemical formula:

C16 H16 N8 O2

InChI:

InChI=1S/C16H16N8O2/c1-16(2)7-26-15(25)24(16)22-14-9-4-11(21-13(9)18-8-19-14)10-6-20-23(3)12(10)5-17/h4,6,8H,7H2,1-3H3,(H2,18,19,21,22)

InChIKey:

QOWUTZHTGJXGLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC4(C)C)c3c2)c1C#N
OpenEye OEToolkits 3.1.0.0	CC1(COC(=O)N1Nc2c3cc([nH]c3ncn2)c4cnn(c4C#N)C)C
ACDLabs 14.52	CC1(C)COC(=O)N1Nc1ncnc2[NH]c(cc12)c1cnn(C)c1C#N

Name:

(4M)-4-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-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).