Chemical Components in the PDB

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HA1 : Summary

Code

HA1

One-letter code

X

Molecule name

9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 [5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
OpenEye OEToolkits 1.5.0 [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid

Formula

C10 H14 F2 N5 O4 P

Formal charge

0

Molecular weight

337.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=O)c2nc1)N
SMILES CACTVS 3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)

IUPAC InChI key

JANQQPWTLXUSCD-UHFFFAOYSA-N
HA1

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned