BioLiP

PDB

BioLiP

PDB CCD ID:

PJU

Number of entries in BioLiP:

Chemical formula:

C22 H25 Cl F2 N6 O3

InChI:

InChI=1S/C22H25ClF2N6O3/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)34-8-6-30-5-7-33-13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28)/t16-/m1/s1

InChIKey:

XVGSKZXXLKUEIO-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOC[C@H]4CO
CACTVS 3.385	Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[C@H]4CO)C(F)F
CACTVS 3.385	Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[CH]4CO)C(F)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOCC4CO

Name:

[(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol

ChEMBL:

CHEMBL5219830

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).