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- ChemComp-LVY: S-Lenalidomide -

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Basic information

EntryDatabase: PDB chemical components / ID: LVY
NameName: S-Lenalidomide

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Chemical information

Composition
Formula: C13H13N3O3 / Number of atoms: 32 / Formula weight: 259.261 / Formal charge: 0
Others

4ci2

Type: non-polymer / PDB classification: HETAIN / Three letter code: LVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CI2
History
Create componentDec 5, 2013
Initial releaseJul 16, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Nikkaji / 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=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N
CACTVS 3.385Nc1cccc2C(=O)N(Cc12)[CH]3CCC(=O)NC3=O
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385Nc1cccc2C(=O)N(Cc12)[C@H]3CCC(=O)NC3=O
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03GOTYRUGSSMKFNF-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
OpenEye OEToolkits 1.9.2(3S)-3-(7-azanyl-3-oxidanylidene-1H-isoindol-2-yl)piperidine-2,6-dione

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PDB entries

Showing all 5 items

PDB-4ci2:
Structure of the DDB1-CRBN E3 ubiquitin ligase bound to lenalidomide

PDB-4tz4:
Crystal Structure of Human Cereblon in Complex with DDB1 and Lenalidomide

PDB-4v30:
Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Lenalidomide

PDB-5fqd:
Structural basis of Lenalidomide induced CK1a degradation by the crl4crbn ubiquitin ligase

PDB-8rqa:
Crystal structure of CRBN-midi in complex with Lenalidomide

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