BioLiP

PDB

BioLiP

PDB CCD ID:

N94

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl F N6 O3 S

InChI:

InChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24)

InChIKey:

SKKINZODGXHKJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)N4CCCC4)Cl)ncnc2N
CACTVS 3.385	Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F
ACDLabs 12.01	c3(ccc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)(=O)N4CCCC4

Name:

4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide

ChEMBL:

CHEMBL4780489

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).