BioLiP

PDB

BioLiP

PDB CCD ID:

OQS

Number of entries in BioLiP:

Chemical formula:

C21 H15 Cl F3 N5 O3

InChI:

InChI=1S/C21H15ClF3N5O3/c1-33-14-5-3-13(4-6-14)30-19-15(9-27-30)20(32)29(11-26-19)10-18(31)28-17-8-12(21(23,24)25)2-7-16(17)22/h2-9,11H,10H2,1H3,(H,28,31)

InChIKey:

VVMPLFOVCSRJQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c3c(cn2)C(=O)N(C=N3)CC(=O)Nc4cc(ccc4Cl)C(F)(F)F
CACTVS 3.385	COc1ccc(cc1)n2ncc3C(=O)N(CC(=O)Nc4cc(ccc4Cl)C(F)(F)F)C=Nc23
ACDLabs 12.01	c4c(n3ncc2C(N(CC(Nc1c(ccc(C(F)(F)F)c1)Cl)=O)C=Nc23)=O)ccc(c4)OC

Name:

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide

ChEMBL:

CHEMBL4739922

ZINC:

ZINC000001330777

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).