Chemical Components in the PDB

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3DU : Summary

Code

3DU

One-letter code

X

Molecule name

4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(4-oxidanyl-2-oxidanylidene-pyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H14 N O9 P

Formal charge

0

Molecular weight

323.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=CC2=O)O
SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)C=C1O)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=CC2=O)O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=CN(C(=O)C=C1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1

IUPAC InChI key

BMAAJONJGSMHCR-PEBGCTIMSA-N
3DU

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned