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- ChemComp-ESK: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: ESK
NameName: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide

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Chemical information

Composition
Formula: C27H28ClN5O4 / Number of atoms: 65 / Formula weight: 521.995 / Formal charge: 0
Others

6g9k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ESK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G9K
History
Create componentApr 11, 2018
Initial releaseMay 30, 2018
External linksUniChem / ChemSpider / 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

CACTVS 3.385OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@H](CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

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InChI

InChI 1.03InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m1/s1

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InChIKey

InChI 1.03MWUVKGXBEJSWSJ-HSZRJFAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6g9k:
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2

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