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

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Basic information

EntryDatabase: PDB chemical components / ID: 2EL
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrrolidin-3-
Synonyms: DIETGLYCOL-THIO-DADME-IMMUCILLIN-A

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Chemical information

Composition
Formula: C16H25N5O3S / Number of atoms: 50 / Formula weight: 367.466 / Formal charge: 0
Others

4f2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F2P
History
Create componentApr 25, 2013
Modify synonymsApr 25, 2013
Initial releaseMay 1, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01OCCOCCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](CSCCOCCO)C3)c[nH]c12
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCOCCO

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCOCCO)C3)c[nH]c12
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCOCCO

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OXNZLFLPEGTARO-OLZOCXBDSA-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-({[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

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PDB entries

Showing all 1 items

PDB-4f2p:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Salmonella enterica with diEtglycol-thio-DADMe-Immucillin-A

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