Chemical Components in the PDB

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2EL : Summary

Code

2EL

One-letter code

X

Molecule name

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3- ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3-ol
OpenEye OEToolkits 1.7.6 (3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[2-(2-hydroxyethyloxy)ethylsulfanylmethyl]pyrrolidin-3-ol

Formula

C16 H25 N5 O3 S

Formal charge

0

Molecular weight

367.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCOCCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILES CACTVS 3.370 Nc1ncnc2c(CN3C[CH](O)[CH](CSCCOCCO)C3)c[nH]c12
SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCOCCO
Canonical SMILES CACTVS 3.370 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCOCCO)C3)c[nH]c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCOCCO

IUPAC InChI

InChI=1S/C16H25N5O3S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-25-4-3-24-2-1-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1

IUPAC InChI key

OXNZLFLPEGTARO-OLZOCXBDSA-N
2EL

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned