Chemical Components in the PDB

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F3N : Summary

Code

F3N

One-letter code

A

Molecule name

3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C19 H24 N7 O7 P

Formal charge

0

Molecular weight

493.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4NC(=O)C(N)Cc3ccccc3
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12+,13+,15+,19+/m0/s1

IUPAC InChI key

FGNMGARNYLAFLT-YCOMJZELSA-N
F3N

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2014-05-18

Last modified at

2014-08-15

Status

Released

Obsoleted

Not Assigned