Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

OIQ : Summary

Code

OIQ

One-letter code

X

Molecule name

[(1R,3R,4R,7S)-5-[(E)-N,N'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R},3~{R},4~{R},7~{S})-5-[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

Formula

C14 H22 N5 O8 P

Formal charge

0

Molecular weight

419.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=NC)N1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=C(C)C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CN3C(=NC)NC)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CNC(=NC)N1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=C(C)C(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN3/C(=N/C)/NC)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H22N5O8P/c1-7-4-18(13(22)17-10(7)21)11-8-9(20)14(27-11,6-26-28(23,24)25)5-19(8)12(15-2)16-3/h4,8-9,11,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)(H2,23,24,25)/t8-,9+,11-,14-/m1/s1

IUPAC InChI key

UBEWFRLVLLXNDH-SZRLZVLASA-N
OIQ

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-02

Last modified at

2023-08-04

Status

Released

Obsoleted

Not Assigned