Chemical Components in the PDB

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0B4 : Summary

Code

0B4

One-letter code

X

Molecule name

(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.6 (6S)-2-azanyl-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5H-pyrimidin-4-one

Formula

C15 H19 N3 O

Formal charge

0

Molecular weight

257.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N(C(=NC(C2CC2c1ccccc1)(C3)C)N)C
SMILES CACTVS 3.385 CN1C(=O)C[C](C)(N=C1N)[CH]2C[CH]2c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)N(C(=N1)N)C)C2CC2c3ccccc3
Canonical SMILES CACTVS 3.385 CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C[C@H]2c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c3ccccc3

IUPAC InChI

InChI=1S/C15H19N3O/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17)/t11-,12+,15-/m0/s1

IUPAC InChI key

YBXYDJCRBQOXMI-ZOWXZIJZSA-N
0B4

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned