Chemical Components in the PDB

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E3P : Summary

Code

E3P

One-letter code

X

Molecule name

N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
OpenEye OEToolkits 1.7.2 (4S)-5-azanyl-5-oxidanylidene-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid

Formula

C26 H26 N2 O4

Formal charge

0

Molecular weight

430.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
SMILES CACTVS 3.370 NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1

IUPAC InChI key

KNOYHJOPRUTPSQ-QHCPKHFHSA-N
E3P

wwPDB Information

Atom count

58 (32 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