BioLiP

PDB

BioLiP

PDB CCD ID:

OZN

Number of entries in BioLiP:

Chemical formula:

C25 H30 Cl N9 O

InChI:

InChI=1S/C25H30ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H,27,29,30)

InChIKey:

FDWQWRCUIAECJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(Nc3ncc(Cl)c(n3)c4cnn5ccccc45)c2C
OpenEye OEToolkits 2.0.7	Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)Nc3ncc(c(n3)c4cnn5c4cccc5)Cl

Name:

2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide

ChEMBL:

CHEMBL3823095

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).