BioLiP

PDB

BioLiP

PDB CCD ID:

IL9

Number of entries in BioLiP:

Chemical formula:

C21 H25 N9 O3

InChI:

InChI=1S/C21H25N9O3/c1-21(2,33)10-25-20(32)17-15(9-26-30(17)3)29-19(31)16-18(27-13-6-22-11-23-7-13)24-8-14(28-16)12-4-5-12/h6-9,11-12,33H,4-5,10H2,1-3H3,(H,24,27)(H,25,32)(H,29,31)

InChIKey:

FCCVUUNSJVFWLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1C(=O)NCC(C)(C)O
ACDLabs 12.01	O=C(Nc1cnn(C)c1C(=O)NCC(C)(C)O)c1nc(cnc1Nc1cncnc1)C1CC1
OpenEye OEToolkits 2.0.7	CC(C)(CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4)O

Name:

6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

ChEMBL:

CHEMBL3685542

ZINC:

ZINC000169701745

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).