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- ChemComp-JIJ: 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine -

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Basic information

EntryDatabase: PDB chemical components / ID: JIJ
NameName: 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

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Chemical information

Composition
Formula: C10H12N4 / Number of atoms: 26 / Formula weight: 188.229 / Formal charge: 0
Others

5shq

Type: non-polymer / PDB classification: HETAIN / Three letter code: JIJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHQ
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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 12.01n1cnc(c2cc[NH]c12)N1CCCC1
CACTVS 3.385C1CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC3

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SMILES CANONICAL

CACTVS 3.385C1CCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC3

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InChI

InChI 1.03InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

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InChIKey

InChI 1.03IWEVZVZLDUSNNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.74-pyrrolidin-1-yl-7~{H}-pyrrolo[2,3-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-5shq:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(ncnc1[nH]cc2)N3CCCC3, micromolar IC50=>10

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