Chemical Components in the PDB

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11D : Summary

Code

11D

One-letter code

X

Molecule name

11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid

Synonyms

11-(Dansylamino)undecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
OpenEye OEToolkits 1.7.0 11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]undecanoic acid

Formula

C23 H34 N2 O4 S

Formal charge

0

Molecular weight

434.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.370 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

IUPAC InChI key

CEPGVMDMVJGHFQ-UHFFFAOYSA-N
11D

wwPDB Information

Atom count

64 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned