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OHF : Summary

Code

OHF

One-letter code

X

Molecule name

2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-4-[2-(2-hydroxyethyl)pyridin-3-yl]carbonylmorpholin-3-yl]methoxy]-6-oxidanyl-benzaldehyde

Formula

C20 H22 N2 O6

Formal charge

0

Molecular weight

386.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
SMILES CACTVS 3.385 OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O
Canonical SMILES CACTVS 3.385 OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O

IUPAC InChI

InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1

IUPAC InChI key

NIWBSQAKKNNWBT-AWEZNQCLSA-N
OHF

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-02

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned