Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0B3 : Summary

Code

0B3

One-letter code

X

Molecule name

(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.6 (6R)-2-azanyl-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one

Formula

C14 H19 N3 O

Formal charge

0

Molecular weight

245.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(C(=NC(CCc1ccccc1)(C2)C)N)C
SMILES CACTVS 3.370 CN1C(=O)C[C](C)(CCc2ccccc2)N=C1N
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)N(C(=N1)N)C)CCc2ccccc2
Canonical SMILES CACTVS 3.370 CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CC(=O)N(C(=N1)N)C)CCc2ccccc2

IUPAC InChI

InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m1/s1

IUPAC InChI key

NHJCZSSEYRWDOJ-CQSZACIVSA-N
0B3

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-23

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned