BioLiP

PDB

BioLiP

PDB CCD ID:

BXI

Number of entries in BioLiP:

Chemical formula:

C23 H28 Cl2 N6 O2

InChI:

InChI=1S/C23H28Cl2N6O2/c1-23(2,32)13-31-21(25)20(10-27-31)29-22-26-9-15-7-18(24)17(8-19(15)28-22)14-3-5-30(6-4-14)16-11-33-12-16/h7-10,14,16,32H,3-6,11-13H2,1-2H3,(H,26,28,29)

InChIKey:

MYRFCAOJVUFSNI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)C5COC5)c1Cl
OpenEye OEToolkits 2.0.7	CC(C)(Cn1c(c(cn1)Nc2ncc3cc(c(cc3n2)C4CCN(CC4)C5COC5)Cl)Cl)O
ACDLabs 12.01	CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4)c(Cl)cc3cn2)c1Cl

Name:

1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol

ChEMBL:

CHEMBL5073571

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).