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8PY : Summary

Code

8PY

One-letter code

G

Molecule name

[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C28 H25 N6 O8 P

Formal charge

0

Molecular weight

604.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N
SMILES OpenEye OEToolkits 2.0.5 CC(=O)N(c1cc2ccc3cccc4c3c2c(c1)cc4)c5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N
Canonical SMILES CACTVS 3.385 CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=O)N(c1cc2ccc3cccc4c3c2c(c1)cc4)c5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N

IUPAC InChI

InChI=1S/C28H25N6O8P/c1-13(35)33(18-9-16-7-5-14-3-2-4-15-6-8-17(10-18)23(16)22(14)15)28-30-24-25(31-27(29)32-26(24)37)34(28)21-11-19(36)20(42-21)12-41-43(38,39)40/h2-10,19-21,36H,11-12H2,1H3,(H2,38,39,40)(H3,29,31,32,37)/t19-,20+,21+/m0/s1

IUPAC InChI key

SOPYCICHZOSXGU-PWRODBHTSA-N
8PY

wwPDB Information

Atom count

68 (43 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2016-04-22

Last modified at

2019-05-07

Status

Released

Obsoleted

Not Assigned