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- ChemComp-EYQ: ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EYQ
NameName: ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C25H31N7O2 / Number of atoms: 65 / Formula weight: 461.559 / Formal charge: 0
Others

6ggh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GGH
History
Create componentMay 4, 2018
Initial releaseMay 22, 2019
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 3.385C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)C(C)N4CCN(CC4)C)NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N4CCN(CC4)C)NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1

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InChIKey

InChI 1.03IMKONRLYDLGQAV-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-6ggh:
Human jak1 kinase domain in complex with inhibitor

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