Chemical Components in the PDB

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1IO : Summary

Code

1IO

One-letter code

X

Molecule name

(S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[2-(6-aminopurin-9-yl)ethoxy]-3-phosphono-propanoic acid

Formula

C10 H14 N5 O6 P

Formal charge

0

Molecular weight

331.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)CCOC(CP(=O)(O)O)C(=O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)CCO[C@H](CP(=O)(O)O)C(=O)O)N

IUPAC InChI

InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1

IUPAC InChI key

AGUNSWPLTCYYSO-ZCFIWIBFSA-N
1IO

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-11

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned