Chemical Components in the PDB

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FYA : Summary

Code

FYA

One-letter code

X

Molecule name

ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-{[(2S)-2-amino-3-phenylpropyl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 [(2S)-2-amino-3-phenyl-propyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

Formula

C19 H25 N6 O7 P

Formal charge

0

Molecular weight

480.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCC(N)Cc1ccccc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
SMILES CACTVS 3.341 N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(COP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
Canonical SMILES CACTVS 3.341 N[C@H](CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](CO[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N

IUPAC InChI

InChI=1S/C19H25N6O7P/c20-12(6-11-4-2-1-3-5-11)7-30-33(28,29)31-8-13-15(26)16(27)19(32-13)25-10-24-14-17(21)22-9-23-18(14)25/h1-5,9-10,12-13,15-16,19,26-27H,6-8,20H2,(H,28,29)(H2,21,22,23)/t12-,13+,15+,16+,19+/m0/s1

IUPAC InChI key

XNEAAYNJQROQFE-BPAMBQHCSA-N
FYA

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned