Chemical Components in the PDB

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F3O : Summary

Code

F3O

One-letter code

X

Molecule name

3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-azanyl-3-phenyl-propanoate

Formula

C19 H23 N6 O8 P

Formal charge

0

Molecular weight

494.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4OC(=O)C(N)Cc3ccccc3
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)O[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)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccccc1)C(=O)O[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)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(27)33-15-12(7-31-34(28,29)30)32-18(14(15)26)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26H,6-7,20H2,(H2,21,22,23)(H2,28,29,30)/t11-,12+,14+,15+,18+/m0/s1

IUPAC InChI key

DITNEQHUTYSTHA-URQYDQELSA-N
F3O

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-01

Last modified at

2014-09-26

Status

Released

Obsoleted

Not Assigned