Chemical Components in the PDB

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8D7 : Summary

Code

8D7

One-letter code

X

Molecule name

(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
OpenEye OEToolkits 2.0.6 (1~{R})-3-azanyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol

Formula

C17 H29 N O2

Formal charge

0

Molecular weight

279.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1C(O)CCN)OCC(CCC)CCC
SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[CH](O)CCN
SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)C(CCN)O
Canonical SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[C@H](O)CCN
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O

IUPAC InChI

InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1

IUPAC InChI key

LNRJYZXFMPBCCV-QGZVFWFLSA-N
8D7

wwPDB Information

Atom count

49 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-24

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned