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- ChemComp-OS3: (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: OS3
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol

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Chemical information

Composition
Formula: C17H23N5OS / Number of atoms: 47 / Formula weight: 345.462 / Formal charge: 0
Others

6dyv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OS3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DYV
History
Create componentJul 3, 2018
Initial releaseMar 20, 2019
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 12.01Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCC#C)C3)c[nH]c12
OpenEye OEToolkits 2.0.6C#CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12
OpenEye OEToolkits 2.0.6C#CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

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InChI

InChI 1.03InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1

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InChIKey

InChI 1.03QRFSYYUFBJRRLL-KGLIPLIRSA-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-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol
OpenEye OEToolkits 2.0.6(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pent-4-ynylsulfanylmethyl)pyrrolidin-3-ol

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PDB entries

Showing all 2 items

PDB-6dyv:
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol

PDB-6dz0:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol

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