Chemical Components in the PDB

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1I4 : Summary

Code

1I4

One-letter code

X

Molecule name

(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid

Formula

C12 H19 N6 O5 P

Formal charge

0

Molecular weight

358.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O

IUPAC InChI

InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1

IUPAC InChI key

KATXUXXXPKCCGG-MRVPVSSYSA-N
1I4

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-10

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned