BioLiP

PDB

BioLiP

PDB CCD ID:

2VX

Number of entries in BioLiP:

Chemical formula:

C19 H20 F2 N4 O3 S

InChI:

InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3

InChIKey:

WWMXFNLVPRQJSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)F
CACTVS 3.385	CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F
ACDLabs 12.01	O=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC

Name:

N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide

ChEMBL:

CHEMBL3236466

ZINC:

ZINC000098208326

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).