Chemical Components in the PDB

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WN6 : Summary

Code

WN6

One-letter code

X

Molecule name

(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[[(1R)-1-azanylethyl]-oxidanyl-phosphoryl]methyl]-4-phenyl-butanoic acid

Formula

C13 H20 N O4 P

Formal charge

0

Molecular weight

285.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C
SMILES CACTVS 3.385 C[CH](N)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(N)P(=O)(CC(CCc1ccccc1)C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@H](N)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](N)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O

IUPAC InChI

InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1

IUPAC InChI key

CTQZPTWALRVXQN-ZYHUDNBSSA-N
WN6

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-17

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned