BioLiP

PDB

BioLiP

PDB CCD ID:

NWJ

Number of entries in BioLiP:

Chemical formula:

C18 H16 N6 O

InChI:

InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)

InChIKey:

YJUYKLYWYFTFQN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O
CACTVS 3.385	Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4
ACDLabs 12.01	O=Cc1cccc(c1)c3c(C#N)c2c(nc(nc2n3)N)N4CCCC4

Name:

2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL3318494

ZINC:

ZINC000263621280

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).