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- ChemComp-Y70: S-Pomalidomide -

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Basic information

EntryDatabase: PDB chemical components / ID: Y70
NameName: S-Pomalidomide

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Chemical information

Composition
Formula: C13H11N3O4 / Number of atoms: 31 / Formula weight: 273.244 / Formal charge: 0
Others

4ci3

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y70 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CI3
History
Create componentDec 5, 2013
Initial releaseJul 16, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / 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=O)N
CACTVS 3.385Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)C(=O)N(C2=O)C3CCC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385Nc1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1

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InChIKey

InChI 1.03UVSMNLNDYGZFPF-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.9.24-azanyl-2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione

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