Chemical Components in the PDB

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EEC : Summary

Code

EEC

One-letter code

X

Molecule name

N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
OpenEye OEToolkits 1.7.6 (4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]pentanoyl]amino]pentanoic acid

Formula

C22 H26 N4 O8

Formal charge

0

Molecular weight

474.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
SMILES CACTVS 3.370 NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1

IUPAC InChI key

LIIRZRQVACDFBI-HOTGVXAUSA-N

Has sub-components

 0YE
EEC

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-18

Last modified at

2012-09-13

Status

Released

Obsoleted

Not Assigned