BioLiP

PDB

BioLiP

PDB CCD ID:

A1AN9

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl F2 N4 O3 S

InChI:

InChI=1S/C19H19ClF2N4O3S/c1-11-13(6-7-14-16(11)19(27)26(2)10-23-14)24-18-12(22)4-5-15(17(18)20)25-30(28,29)9-3-8-21/h4-7,10,24-25H,3,8-9H2,1-2H3

InChIKey:

VVLVISDSGRHLMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)F
CACTVS 3.385	CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O
ACDLabs 12.01	FCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2C)c1Cl

Name:

N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide

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).