BioLiP

PDB

BioLiP

PDB CCD ID:

AQX

Number of entries in BioLiP:

Chemical formula:

C19 H13 Br F N5 O2 S

InChI:

InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)

InChIKey:

VCFXXKDAPCCCGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br
CACTVS 3.385	Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
ACDLabs 12.01	Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1

Name:

N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

ChEMBL:

CHEMBL1476011

ZINC:

ZINC000002457639

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).