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

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Basic information

EntryDatabase: PDB chemical components / ID: 3QA
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
Synonyms: 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A

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Chemical information

Composition
Formula: C17H27N5O3S / Number of atoms: 53 / Formula weight: 381.493 / Formal charge: 0
Others

4wkp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3QA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WKP
History
Create componentOct 6, 2014
Initial releaseNov 25, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CCSCCOCCO)C3)c[nH]c12
OpenEye OEToolkits 1.9.2c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CCSCCOCCO

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CCSCCOCCO)C3)c[nH]c12
OpenEye OEToolkits 1.9.2c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CCSCCOCCO

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InChI

InChI 1.03InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1

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InChIKey

InChI 1.03NLPFBCRTOQVKFZ-JSGCOSHPSA-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-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
OpenEye OEToolkits 1.9.2(3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[2-[2-(2-hydroxyethyloxy)ethylsulfanyl]ethyl]pyrrolidin-3-ol

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PDB entries

Showing all 1 items

PDB-4wkp:
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with 2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A

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