Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

L2T : Summary

Code

L2T

One-letter code

X

Molecule name

4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.0 N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2-methylphenyl)methylamino]-1-oxo-4-phenyl-butan-2-yl]amino]-1-oxo-butan-2-yl]-4-phenylmethoxy-benzamide

Formula

C36 H39 N3 O5

Formal charge

0

Molecular weight

593.712 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)c3ccc(OCc2ccccc2)cc3)C(O)C)CCc4ccccc4
SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4ccccc4C
SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4

IUPAC InChI

InChI=1S/C36H39N3O5/c1-25-11-9-10-16-30(25)23-37-35(42)32(22-17-27-12-5-3-6-13-27)38-36(43)33(26(2)40)39-34(41)29-18-20-31(21-19-29)44-24-28-14-7-4-8-15-28/h3-16,18-21,26,32-33,40H,17,22-24H2,1-2H3,(H,37,42)(H,38,43)(H,39,41)/t26-,32+,33+/m1/s1

IUPAC InChI key

PXUPYVNAOYVXDS-DJDPXSJISA-N
L2T

wwPDB Information

Atom count

83 (44 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