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- ChemComp-VQE: (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopenta... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQE
NameName: (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

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Chemical information

Composition
Formula: C16H25N5 / Number of atoms: 46 / Formula weight: 287.403 / Formal charge: 0
Others

8k5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K5R
History
Create componentAug 3, 2023
Initial releaseDec 6, 2023
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC(C3)N

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SMILES CANONICAL

CACTVS 3.385CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N

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InChI

InChI 1.06InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3

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InChIKey

InChI 1.06VYKCLMALANGCDF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8k5r:
CDK9/cyclin T1 in complex with KB-0742

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