Chemical Components in the PDB

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CFE : Summary

Code

CFE

One-letter code

X

Molecule name

(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol

Synonyms

Coformycin

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C11 H16 N4 O5

Formal charge

0

Molecular weight

284.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC[C@H]2O

IUPAC InChI

InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1

IUPAC InChI key

YOOVTUPUBVHMPG-LODYRLCVSA-N
CFE

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned