Chemical Components in the PDB

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E1S : Summary

Code

E1S

One-letter code

X

Molecule name

N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
OpenEye OEToolkits 1.7.2 (4S)-5-azanyl-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxidanylidene-pentanoic acid

Formula

C19 H22 N2 O4 S

Formal charge

0

Molecular weight

374.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2
SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(N)=O)cc2
SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 Cc1sc(cc1)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1

IUPAC InChI key

XNDAUZRSIAEAAR-HNNXBMFYSA-N
E1S

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-30

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned