Chemical Components in the PDB

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QVY : Summary

Code

QVY

One-letter code

X

Molecule name

1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,5-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

Formula

C15 H16 N2 O2

Formal charge

0

Molecular weight

256.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
SMILES CACTVS 3.385 O[CH]1COCC[CH]1[CH]2n3cncc3c4ccccc24
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)-c3cncn3C2C4CCOCC4O
Canonical SMILES CACTVS 3.385 O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O

IUPAC InChI

InChI=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

IUPAC InChI key

WENBZVXOQQBSHR-BPLDGKMQSA-N
QVY

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned