Chemical Components in the PDB

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4PF : Summary

Code

4PF

One-letter code

X

Molecule name

(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
OpenEye OEToolkits 1.9.2 (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

Formula

C9 H21 N O3

Formal charge

0

Molecular weight

191.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COCCOC(C)COCC(C)N
SMILES CACTVS 3.385 COCCO[CH](C)COC[CH](C)N
SMILES OpenEye OEToolkits 1.9.2 CC(COCC(C)OCCOC)N
Canonical SMILES CACTVS 3.385 COCCO[C@H](C)COC[C@@H](C)N
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](COC[C@@H](C)OCCOC)N

IUPAC InChI

InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1

IUPAC InChI key

QZWPAMVDKNPIHV-RKDXNWHRSA-N
4PF

wwPDB Information

Atom count

34 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-01

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned