BioLiP

PDB

BioLiP

PDB CCD ID:

6DC

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O3 S

InChI:

InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3

InChIKey:

VBLJFIYCXZTIPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
CACTVS 3.385	CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
OpenEye OEToolkits 2.0.4	CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C

Name:

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

ChEMBL:

CHEMBL3236464

ZINC:

ZINC000143518406

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).