Chemical Components in the PDB

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RE5 : Summary

Code

RE5

One-letter code

X

Molecule name

L-Glutamate Tenofovir

Synonyms

(2~{S})-2-[[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-oxidanyl-phosphoryl]amino]pentanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-oxidanyl-phosphoryl]amino]pentanedioic acid

Formula

C14 H21 N6 O7 P

Formal charge

0

Molecular weight

416.326 Da

SMILES

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

IUPAC InChI

InChI=1S/C14H21N6O7P/c1-8(4-20-6-18-11-12(15)16-5-17-13(11)20)27-7-28(25,26)19-9(14(23)24)2-3-10(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)(H2,19,25,26)/t8-,9+/m1/s1

IUPAC InChI key

CIXAAKVRZFPIJB-BDAKNGLRSA-N
RE5

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned