BioLiP

PDB

BioLiP

PDB CCD ID:

U0N

Number of entries in BioLiP:

Chemical formula:

C18 H23 N9

InChI:

InChI=1S/C18H23N9/c1-10-6-5-7-27(10)17-12(8-19)14-15(20)22-18(23-16(14)26(17)4)21-13-9-25(3)24-11(13)2/h9-10H,5-7H2,1-4H3,(H3,20,21,22,23)/t10-/m1/s1

InChIKey:

HZCHVYOFMPDLIU-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N
CACTVS 3.385	C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N)N

Name:

4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL5083563

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).