Chemical Components in the PDB

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9NV : Summary

Code

9NV

One-letter code

V

Molecule name

DANSYL-L-NORVALINE

Systematic names

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

Formula

C17 H22 N2 O4 S

Formal charge

0

Molecular weight

350.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCC
SMILES CACTVS 3.352 CCC[CH](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Canonical SMILES CACTVS 3.352 CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CCC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C

IUPAC InChI

InChI=1S/C17H22N2O4S/c1-4-7-14(17(20)21)18-24(22,23)16-11-6-8-12-13(16)9-5-10-15(12)19(2)3/h5-6,8-11,14,18H,4,7H2,1-3H3,(H,20,21)/t14-/m0/s1

IUPAC InChI key

XRCZZVVWVGSUGJ-AWEZNQCLSA-N
9NV

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

VAL

Defined at

2010-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned