Chemical Components in the PDB

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0SW : Summary

Code

0SW

One-letter code

X

Molecule name

N-(2-phenylethyl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-phenylethyl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 N-(2-phenylethyl)quinazolin-4-amine

Formula

C16 H15 N3

Formal charge

0

Molecular weight

249.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1)c(nc2)NCCc3ccccc3
SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2
Canonical SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2

IUPAC InChI

InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)

IUPAC InChI key

YKOSADJQCBRMRR-UHFFFAOYSA-N
0SW

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned