BioLiP

PDB

BioLiP

PDB CCD ID:

U0Q

Number of entries in BioLiP:

Chemical formula:

C17 H21 N9

InChI:

InChI=1S/C17H21N9/c1-10-5-4-6-26(10)16-12(7-18)13-14(19)22-17(23-15(13)25(16)3)21-11-8-20-24(2)9-11/h8-10H,4-6H2,1-3H3,(H3,19,21,22,23)/t10-/m1/s1

InChIKey:

QQIQPTYOVZSTDB-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7	CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N
OpenEye OEToolkits 2.0.7	C[C@@H]1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N
CACTVS 3.385	C[CH]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N

Name:

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

ChEMBL:

CHEMBL5075978

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).