Chemical Components in the PDB

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IOO : Summary

Code

IOO

One-letter code

G

Molecule name

N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C17 H19 F2 N5 O8 P

Formal charge

1

Molecular weight

490.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F)F
Canonical SMILES CACTVS 3.385 NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)F)F

IUPAC InChI

InChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1

IUPAC InChI key

BIHPVAUGYOUOAQ-XNIJJKJLSA-O
IOO

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Ribonucleotide

Type description

L-RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

G

Defined at

2022-04-04

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned