Chemical Components in the PDB

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EEF : Summary

Code

EEF

One-letter code

X

Molecule name

N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-glutamyl-amide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(biphenyl-4-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-(4-phenylphenyl)propanoylamino]pentanoyl]amino]pentanoic acid

Formula

C25 H29 N3 O7

Formal charge

0

Molecular weight

483.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(N)=O)=O)Cc2ccc(c1ccccc1)cc2
SMILES CACTVS 3.385 NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C25H29N3O7/c26-24(34)19(11-14-22(30)31)28-25(35)20(12-15-23(32)33)27-21(29)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19-20H,8,11-15H2,(H2,26,34)(H,27,29)(H,28,35)(H,30,31)(H,32,33)/t19-,20-/m0/s1

IUPAC InChI key

KGICPKKIUBLFER-PMACEKPBSA-N

Has sub-components

0YF , GLU , NH2
EEF

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-13

Last modified at

2015-04-02

Status

Released

Obsoleted

Not Assigned