Chemical Components in the PDB

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DH9 : Summary

Code

DH9

One-letter code

X

Molecule name

(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,5S)-5-[(N-formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid
OpenEye OEToolkits 1.5.0 (2S,3S,5S)-5-[(2S)-2-formamido-4-methyl-pentanoyl]oxy-2-hexyl-3-hydroxy-hexadecanoic acid

Formula

C29 H55 N O6

Formal charge

0

Molecular weight

513.75 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)C(NC=O)CC(C)C
SMILES CACTVS 3.341 CCCCCCCCCCC[CH](C[CH](O)[CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O

IUPAC InChI

InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1

IUPAC InChI key

FKUNIADJSAJLGB-FWEHEUNISA-N
DH9

wwPDB Information

Atom count

91 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned