Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8AA : Summary

Code

8AA

One-letter code

G

Molecule name

8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[8-[anthracen-2-yl(ethanoyl)amino]-2-azanyl-6-oxidanylidene-3H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

Formula

C26 H25 N6 O7 P

Formal charge

0

Molecular weight

564.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O
SMILES CACTVS 3.385 CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[CH]6C[CH](O)[CH](COP(O)O)O6
SMILES OpenEye OEToolkits 1.7.6 CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4C6CC(C(O6)COP(O)O)O)NC(=NC5=O)N
Canonical SMILES CACTVS 3.385 CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C@H]6C[C@H](O)[C@@H](COP(O)O)O6
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O)O)O)NC(=NC5=O)N

IUPAC InChI

InChI=1S/C26H25N6O7P/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(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1

IUPAC InChI key

RRBSUYWZIMIROG-PWRODBHTSA-N
8AA

wwPDB Information

Atom count

65 (40 without Hydrogen)

Polymer type

Ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

G

Defined at

2016-05-13

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned