Chemical Components in the PDB

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F5J : Summary

Code

F5J

One-letter code

X

Molecule name

7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(~{R})-oxidanyl(phenyl)methyl]oxolane-3,4-diol

Formula

C17 H18 N4 O4

Formal charge

0

Molecular weight

342.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O

IUPAC InChI

InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1

IUPAC InChI key

WWOOWAHTEXIWBO-QFRSUPTLSA-N
F5J

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-28

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned