Chemical Components in the PDB

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TQ5 : Summary

Code

TQ5

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
OpenEye OEToolkits 1.5.0 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine

Formula

C18 H20 N4 S

Formal charge

0

Molecular weight

324.443 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

MNYDVPDMLAJJPB-UHFFFAOYSA-N
TQ5

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned