Chemical Components in the PDB

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9NF : Summary

Code

9NF

One-letter code

F

Molecule name

DANSYL-L-PHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine
OpenEye OEToolkits 1.6.1 (2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-phenyl-propanoic acid

Formula

C21 H22 N2 O4 S

Formal charge

0

Molecular weight

398.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3
SMILES CACTVS 3.352 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.352 CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1

IUPAC InChI key

GPIOGTIFRDHWSB-SFHVURJKSA-N
9NF

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2010-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned