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- ChemComp-2V9: Lestaurtinib -

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Basic information

EntryDatabase: PDB chemical components / ID: 2V9
NameName: Lestaurtinib
Synonyms: (5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C26H21N3O4 / Number of atoms: 54 / Formula weight: 439.463 / Formal charge: 0
Others

4otg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2V9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OTG
History
Create componentFeb 24, 2014
Initial releaseAug 27, 2014
Modify synonymsMar 13, 2021
Other modificationDec 1, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
CACTVS 3.385C[C]12O[CH](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
OpenEye OEToolkits 2.0.7CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
OpenEye OEToolkits 2.0.7C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O

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InChI

InChI 1.06InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1

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InChIKey

InChI 1.06UIARLYUEJFELEN-LROUJFHJSA-N

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PDB entries

Showing all 3 items

PDB-4otg:
Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib

PDB-5wnj:
Crystal structure of murine receptor-interacting protein kinase 4 (Ripk4) D143N in complex with lestaurtinib

PDB-8bpw:
Crystal structure of JAK2 JH1 in complex with lestaurtinib

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