Chemical Components in the PDB

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DI : Summary

Code

DI

One-letter code

I

Molecule name

2'-DEOXYINOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-5'-inosinic acid
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 N4 O7 P

Formal charge

0

Molecular weight

332.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNC2=O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

IUPAC InChI key

PHNGFPPXDJJADG-RRKCRQDMSA-N
DI

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned