Chemical Components in the PDB

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IRF : Summary

Code

IRF

One-letter code

X

Molecule name

1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL

Synonyms

8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)

Systematic names

ProgramVersionName
ACDLabs 10.04 1-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.5.0 8-iodo-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

Formula

C16 H17 I N4 O6

Formal charge

0

Molecular weight

488.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO
SMILES CACTVS 3.341 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1I
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.341 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1I
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1

IUPAC InChI key

GXUZMSUHTJJUNU-LOWVWBTDSA-N
IRF

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned