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- ChemComp-XJX: Onalespib -

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Basic information

EntryDatabase: PDB chemical components / ID: XJX
NameName: Onalespib / Synonyms: AT13387

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Chemical information

Composition
Formula: C24H31N3O3 / Number of atoms: 61 / Formula weight: 409.521 / Formal charge: 0
Others

2xjx

Type: non-polymer / PDB classification: HETAIN / Three letter code: XJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XJX
History
Create componentJul 6, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameFeb 6, 2015
Modify formulaFeb 6, 2015
Modify synonymsFeb 6, 2015
Other modificationFeb 6, 2015
Modify synonymsJun 5, 2020
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 12.01O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccc(cc2C3)CN4CCN(CC4)C
CACTVS 3.385CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

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InChIKey

InChI 1.03IFRGXKKQHBVPCQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2,4-dihydroxy-5-(propan-2-yl)phenyl]{5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydro-2H-isoindol-2-yl}methanone
OpenEye OEToolkits 1.7.6[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-2xjx:
Structure of HSP90 with small molecule inhibitor bound

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