Chemical Components in the PDB

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LSW : Summary

Code

LSW

One-letter code

X

Molecule name

N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-2-[[(2S)-6-azanyl-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid

Formula

C27 H34 N4 O5

Formal charge

0

Molecular weight

494.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O
Canonical SMILES CACTVS 3.352 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O

IUPAC InChI

InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24-/m0/s1

IUPAC InChI key

JXNGDSIPMBNTNL-HJOGWXRNSA-N
LSW

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned