Chemical Components in the PDB

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4EH : Summary

Code

4EH

One-letter code

X

Molecule name

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)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-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.9.2 (3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidin-3-ol

Formula

C16 H19 N7 O S

Formal charge

0

Molecular weight

357.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
SMILES OpenEye OEToolkits 1.9.2 c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
Canonical SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N

IUPAC InChI

InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1

IUPAC InChI key

UMOBRIXOOIFSTP-NEPJUHHUSA-N
4EH

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-09

Last modified at

2015-11-20

Status

Released

Obsoleted

Not Assigned