Chemical Components in the PDB

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1L1 : Summary

Code

1L1

One-letter code

A

Molecule name

3-cyclohexyl-N-sulfamoyl-D-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-N-sulfamoyl-D-alanine
OpenEye OEToolkits 1.7.6 (2R)-3-cyclohexyl-2-(sulfamoylamino)propanoic acid

Formula

C9 H18 N2 O4 S

Formal charge

0

Molecular weight

250.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NS(=O)(=O)N)CC1CCCCC1
SMILES CACTVS 3.370 N[S](=O)(=O)N[CH](CC1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)CC(C(=O)O)NS(=O)(=O)N
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)N[C@H](CC1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)C[C@H](C(=O)O)NS(=O)(=O)N

IUPAC InChI

InChI=1S/C9H18N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h7-8,11H,1-6H2,(H,12,13)(H2,10,14,15)/t8-/m1/s1

IUPAC InChI key

LHUDYJGZVNZVTM-MRVPVSSYSA-N
1L1

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2013-03-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned