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- ChemComp-CJM: 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: CJM
NameName: 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol

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Chemical information

Composition
Formula: C22H26F2N8O / Number of atoms: 59 / Formula weight: 456.492 / Formal charge: 0
Others

6b3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B3E
History
Create componentSep 26, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F
CACTVS 3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[CH]5CCO
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCCC5CCO

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SMILES CANONICAL

CACTVS 3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCC[C@H]5CCO

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InChI

InChI 1.03InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1

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InChIKey

InChI 1.03HVFVQLFPRQYJTR-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
OpenEye OEToolkits 2.0.62-[(2~{S})-1-[6-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-ethyl-purin-2-yl]piperidin-2-yl]ethanol

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PDB entries

Showing all 1 items

PDB-6b3e:
Crystal structure of human CDK12/CyclinK in complex with an inhibitor

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