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- ChemComp-T6X: (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-y... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: T6X
NameName: (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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Chemical information

Composition
Formula: C27H36N6O / Number of atoms: 70 / Formula weight: 460.614 / Formal charge: 0
Others

8bum

Type: non-polymer / PDB classification: HETAIN / Three letter code: T6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUM
History
Create componentDec 21, 2022
Initial releaseSep 20, 2023
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

CACTVS 3.385CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4

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InChI

InChI 1.06InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1

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InChIKey

InChI 1.06VMZLWLKLMRYJFQ-JOCHJYFZSA-N

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PDB entries

Showing all 1 items

PDB-8bum:
Structure of DDB1 bound to DS15-engaged CDK12-cyclin K

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