Chemical Components in the PDB

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NIU : Summary

Code

NIU

One-letter code

X

Molecule name

6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydrocyclohepta[b]pyran-2(5H)-one
OpenEye OEToolkits 1.5.0 4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[e]pyran-2-one

Formula

C19 H22 O3

Formal charge

0

Molecular weight

298.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
SMILES CACTVS 3.341 CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
SMILES OpenEye OEToolkits 1.5.0 CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
Canonical SMILES CACTVS 3.341 CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O

IUPAC InChI

InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

IUPAC InChI key

YKJXQZGJGDTEOC-AWEZNQCLSA-N
NIU

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned