BioLiP

PDB

BioLiP

PDB CCD ID:

U0T

Number of entries in BioLiP:

Chemical formula:

C21 H27 N9 O

InChI:

InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14+/m1/s1

InChIKey:

QSDVZPULRUJSBC-OCCSQVGLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N
CACTVS 3.385	C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7	Cc1c(cnn1[C@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N
CACTVS 3.385	C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N

Name:

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

ChEMBL:

CHEMBL5092087

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).