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- ChemComp-79D: 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 79D
NameName: 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C30H37N9O2 / Number of atoms: 78 / Formula weight: 555.674 / Formal charge: 0
Others

5ta6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 79D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TA6
History
Create componentSep 15, 2016
Initial releaseFeb 22, 2017
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

ACDLabs 12.01C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N
CACTVS 3.385CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
OpenEye OEToolkits 2.0.6CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
OpenEye OEToolkits 2.0.6CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N

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InChI

InChI 1.03InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1

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InChIKey

InChI 1.03UJEXFMKGBVBXPF-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 2.0.64-[[(6~{R})-7-cyano-5-cyclopentyl-6-ethyl-6~{H}-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-5ta6:
Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor.

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