BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQY

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl2 F2 N5 O3 S

InChI:

InChI=1S/C18H15Cl2F2N5O3S/c1-26-8-23-11-4-5-12(15(19)14(11)18(26)28)24-17-10(22)2-3-13(16(17)20)25-31(29,30)27-6-9(21)7-27/h2-5,8-9,24-25H,6-7H2,1H3

InChIKey:

SHENFUUACGRLOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O
OpenEye OEToolkits 2.0.7	CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F
ACDLabs 12.01	O=S(=O)(Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2Cl)c1Cl)N1CC(F)C1

Name:

N-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide

ChEMBL:

CHEMBL6068425

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).