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- ChemComp-QVY: 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: QVY
NameName: 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol

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Chemical information

Composition
Formula: C15H16N2O2 / Number of atoms: 35 / Formula weight: 256.3 / Formal charge: 0
Others

6vbn

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VBN
History
Create componentJan 2, 2020
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
CACTVS 3.385O[CH]1COCC[CH]1[CH]2n3cncc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cncn3C2C4CCOCC4O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O

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InChI

InChI 1.03InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1

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InChIKey

InChI 1.03WENBZVXOQQBSHR-BPLDGKMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
OpenEye OEToolkits 2.0.7(3~{S},4~{S})-4-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]oxan-3-ol

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PDB entries

Showing all 1 items

PDB-6vbn:
Crystal Structure of hTDO2 bound to inhibitor GNE1

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