Chemical Components in the PDB

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8AG : Summary

Code

8AG

One-letter code

G

Molecule name

8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)

Systematic names

ProgramVersionName
ACDLabs 10.04 8-[acetyl(anthracen-2-yl)amino]-2'-deoxyguanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-5-[2-amino-8-(anthracen-2-yl-ethanoyl-amino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C26 H27 N6 O8 P

Formal charge

0

Molecular weight

582.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(c3cc2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N5)C6OC(C(O)C6)COP(=O)(O)O)C
SMILES CACTVS 3.352 CC(=O)N([CH]1NC2=C(N=C(N)NC2=O)N1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4
SMILES OpenEye OEToolkits 1.6.1 CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4C6CC(C(O6)COP(=O)(O)O)O)N=C(NC5=O)N
Canonical SMILES CACTVS 3.352 CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O)N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)N=C(NC5=O)N

IUPAC InChI

InChI=1S/C26H27N6O8P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(40-21)12-39-41(36,37)38/h2-10,19-21,26,28,34H,11-12H2,1H3,(H2,36,37,38)(H3,27,29,30,35)/t19-,20+,21+,26+/m0/s1

IUPAC InChI key

OCECNASCCDEYBO-GQNXPXPTSA-N
8AG

wwPDB Information

Atom count

68 (41 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2010-06-07

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned