Chemical Components in the PDB

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MBP : Summary

Code

MBP

One-letter code

X

Molecule name

1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-BUTANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
OpenEye OEToolkits 1.5.0 1-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one

Formula

C10 H13 N5 O2

Formal charge

0

Molecular weight

235.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(C)C)COc1nc(nc2ncnc12)N
SMILES CACTVS 3.341 CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)COc1c2c(nc[nH]2)nc(n1)N
Canonical SMILES CACTVS 3.341 CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)COc1c2c(nc[nH]2)nc(n1)N

IUPAC InChI

InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

IUPAC InChI key

BEXUQVHWMLPYKY-UHFFFAOYSA-N
MBP

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned