Chemical Components in the PDB

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8E4 : Summary

Code

8E4

One-letter code

X

Molecule name

(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol
OpenEye OEToolkits 2.0.6 (3~{S})-3-[[3-[(1~{R})-3-azanyl-1-oxidanyl-propyl]phenoxy]methyl]hexan-1-ol

Formula

C16 H27 N O3

Formal charge

0

Molecular weight

281.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(CCO)COc1cccc(c1)C(CCN)O)C
SMILES CACTVS 3.385 CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN
SMILES OpenEye OEToolkits 2.0.6 CCCC(CCO)COc1cccc(c1)C(CCN)O
Canonical SMILES CACTVS 3.385 CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O

IUPAC InChI

InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1

IUPAC InChI key

UARCALHUUKLSEU-XJKSGUPXSA-N
8E4

wwPDB Information

Atom count

47 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-26

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned