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- ChemComp-4EH: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4EH
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol

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Chemical information

Composition
Formula: C16H19N7OS / Number of atoms: 44 / Formula weight: 357.433 / Formal charge: 0
Others

4ynb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4EH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YNB
History
Create componentMar 9, 2015
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
OpenEye OEToolkits 1.9.2c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
OpenEye OEToolkits 1.9.2c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UMOBRIXOOIFSTP-NEPJUHHUSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4ynb:
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A

PDB-6ayt:
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A

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