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- ChemComp-TDI: (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(M... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDI
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-D]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
Synonyms: (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE

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Chemical information

Composition
Formula: C13H19N5OS / Number of atoms: 39 / Formula weight: 293.388 / Formal charge: 0
Others

1y6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDI / Model coordinates PDB-ID: 1Y6Q
History
Create componentDec 13, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O
CACTVS 3.341CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N

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SMILES CANONICAL

CACTVS 3.341CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

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InChI

InChI 1.03InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1

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InChIKey

InChI 1.03NTHMDFGHOCNNOE-ZJUUUORDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.5.0(1S,3R,4S)-1-[(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

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PDB entries

Showing all 7 items

1y6q

4f2w

4wkb

4wkn

4x24

5tc8

6ayq

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