Chemical Components in the PDB

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6MS : Summary

Code

6MS

One-letter code

X

Molecule name

[6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid

Synonyms

9-[7-(phosphonoheptyl]guanine

Systematic names

ProgramVersionName
ACDLabs 12.01 [6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid
OpenEye OEToolkits 2.0.4 6-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)hexylphosphonic acid

Formula

C11 H18 N5 O4 P

Formal charge

0

Molecular weight

315.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N
SMILES CACTVS 3.385 NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C11H18N5O4P/c12-11-14-9-8(10(17)15-11)13-7-16(9)5-3-1-2-4-6-21(18,19)20/h7H,1-6H2,(H2,18,19,20)(H3,12,14,15,17)

IUPAC InChI key

CULYTKHWSUTBGY-UHFFFAOYSA-N
6MS

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned