Chemical Components in the PDB

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1N5 : Summary

Code

1N5

One-letter code

X

Molecule name

(2R,4S)-2,4,7-trihydroxyheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4S)-2,4,7-trihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (2R,4S)-2,4,7-trihydroxyheptanoic acid

Formula

C7 H14 O5

Formal charge

0

Molecular weight

178.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)CC(O)CCCO
SMILES CACTVS 3.341 OCCC[CH](O)C[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(CC(C(=O)O)O)O)CO
Canonical SMILES CACTVS 3.341 OCCC[C@H](O)C[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C[C@H](C(=O)O)O)O)CO

IUPAC InChI

InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1

IUPAC InChI key

UZWBQTOHZVUOKI-NTSWFWBYSA-N
1N5

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned