Chemical Components in the PDB

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FBN : Summary

Code

FBN

One-letter code

X

Molecule name

5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine

Synonyms

N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihy droxy-5-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 11.02 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine
OpenEye OEToolkits 1.6.1 N-[[1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-2,3-dihydroxy-5-nitro-benzamide

Formula

C20 H20 N10 O8

Formal charge

0

Molecular weight

528.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 [O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NCc2nnn(c2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O
SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[CH]3O[CH](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NCc2cn(nn2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.352 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](Cn4cc(CNC(=O)c5cc(cc(O)c5O)[N+]([O-])=O)nn4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1C(=O)NCc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C20H20N10O8/c21-17-13-18(24-6-23-17)29(7-25-13)20-16(34)15(33)12(38-20)5-28-4-8(26-27-28)3-22-19(35)10-1-9(30(36)37)2-11(31)14(10)32/h1-2,4,6-7,12,15-16,20,31-34H,3,5H2,(H,22,35)(H2,21,23,24)/t12-,15-,16-,20-/m1/s1

IUPAC InChI key

KWTYQIOJSHGBKG-VXHCAWKWSA-N
FBN

wwPDB Information

Atom count

58 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned