BioLiP

PDB

BioLiP

PDB CCD ID:

TQ5

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 S

InChI:

InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)

InChIKey:

MNYDVPDMLAJJPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)N
OpenEye OEToolkits 1.5.0	CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
CACTVS 3.341	CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1

Name:

5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE

ChEMBL:

CHEMBL329985

DrugBank:

DB01958

ZINC:

ZINC000008657832

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).