BioLiP

PDB

BioLiP

PDB CCD ID:

TWH

Number of entries in BioLiP:

Chemical formula:

C13 H16 N6

InChI:

InChI=1S/C13H16N6/c1-8-4-3-5-19(8)13-9(6-14)10-11(15)16-7-17-12(10)18(13)2/h7-8H,3-5H2,1-2H3,(H2,15,16,17)/t8-/m1/s1

InChIKey:

DCOXMFDDEKIJAR-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CCCN1c2c(c3c(ncnc3n2C)N)C#N
CACTVS 3.385	C[C@@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N
OpenEye OEToolkits 2.0.7	CC1CCCN1c2c(c3c(ncnc3n2C)N)C#N
CACTVS 3.385	C[CH]1CCCN1c2n(C)c3ncnc(N)c3c2C#N

Name:

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

ChEMBL:

CHEMBL5086513

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).