Chemical Components in the PDB

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I : Summary

Code

I

One-letter code

I

Molecule name

INOSINIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(5-O-phosphono-alpha-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 N4 O8 P

Formal charge

0

Molecular weight

348.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1

IUPAC InChI key

GRSZFWQUAKGDAV-CRKDRTNXSA-N
I

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2013-06-19

Status

Released

Obsoleted

Not Assigned