Chemical Components in the PDB

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LXT : Summary

Code

LXT

One-letter code

X

Molecule name

(2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-N-[(2S)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxo-4-phenylbutan-2-yl]-4-phenylbutanamide
OpenEye OEToolkits 1.7.0 (2S)-2-[[(2S)-2-azanyl-4-phenyl-butanoyl]amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]-4-phenyl-butanamide

Formula

C38 H44 N4 O3

Formal charge

0

Molecular weight

604.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2ccccc2)CCc3ccccc3)C(N)CCc4ccccc4
SMILES CACTVS 3.370 Cc1ccc(CNC(=O)[CH](CCc2ccccc2)NC(=O)[CH](CCc3ccccc3)NC(=O)[CH](N)CCc4ccccc4)cc1
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc3ccccc3)NC(=O)C(CCc4ccccc4)N
Canonical SMILES CACTVS 3.370 Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CCc4ccccc4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](CCc4ccccc4)N

IUPAC InChI

InChI=1S/C38H44N4O3/c1-28-17-19-32(20-18-28)27-40-37(44)34(25-22-30-13-7-3-8-14-30)42-38(45)35(26-23-31-15-9-4-10-16-31)41-36(43)33(39)24-21-29-11-5-2-6-12-29/h2-20,33-35H,21-27,39H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t33-,34-,35-/m0/s1

IUPAC InChI key

GHNMGCXFOUDURA-IMKBVMFZSA-N
LXT

wwPDB Information

Atom count

89 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned