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- ChemComp-OS5: (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: OS5
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol

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Chemical information

Composition
Formula: C24H30N8OS / Number of atoms: 64 / Formula weight: 478.613 / Formal charge: 0
Others

6dyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DYW
History
Create componentJul 3, 2018
Other modificationJul 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 12.01OC3CN(Cc1cnc2c1ncnc2N)CC3CSCCCc4nnn(c4)Cc5ccccc5
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2cc(nn2)CCCSCC3CN(CC3O)Cc4c[nH]c5c4ncnc5N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2cc(nn2)CCCSC[C@H]3CN(C[C@@H]3O)Cc4c[nH]c5c4ncnc5N

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InChI

InChI 1.03InChI=1S/C24H30N8OS/c25-24-23-22(27-16-28-24)18(9-26-23)11-31-12-19(21(33)14-31)15-34-8-4-7-20-13-32(30-29-20)10-17-5-2-1-3-6-17/h1-3,5-6,9,13,16,19,21,26,33H,4,7-8,10-12,14-15H2,(H2,25,27,28)/t19-,21+/m1/s1

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InChIKey

InChI 1.03BROXRHKDLDDNBO-CTNGQTDRSA-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-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]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-[3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]propylsulfanylmethyl]pyrrolidin-3-ol

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PDB entries

Showing all 2 items

PDB-6dyw:
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-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol

PDB-6dz2:
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-(((3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl)thio)methyl)pyrrolidin-3-ol

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