Chemical Components in the PDB

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1NB : Summary

Code

1NB

One-letter code

X

Molecule name

2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal
OpenEye OEToolkits 1.5.0 (2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal

Formula

C10 H16 O2

Formal charge

0

Molecular weight

168.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(C/C=C)C1CCCC1O
SMILES CACTVS 3.341 O[CH]1CCC[CH]1[CH](CC=C)C=O
SMILES OpenEye OEToolkits 1.5.0 C=CCC(C=O)C1CCCC1O
Canonical SMILES CACTVS 3.341 O[C@H]1CCC[C@@H]1[C@@H](CC=C)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C=CC[C@@H](C=O)[C@H]1CCC[C@@H]1O

IUPAC InChI

InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1

IUPAC InChI key

NEWBFDLFXDTFGD-AEJSXWLSSA-N
1NB

wwPDB Information

Atom count

28 (12 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

2021-03-01

Status

Released

Obsoleted

Not Assigned