Chemical Components in the PDB

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LPV : Summary

Code

LPV

One-letter code

X

Molecule name

(2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide

Formula

C24 H34 N2 O3

Formal charge

0

Molecular weight

398.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)N)cc1
SMILES OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)OCCC(Cc2ccccc2)NC(=O)C(C(C)N)O
Canonical SMILES CACTVS 3.385 CCCCc1ccc(OCC[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@H](C)N)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)OCC[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)N)O

IUPAC InChI

InChI=1S/C24H34N2O3/c1-3-4-8-19-11-13-22(14-12-19)29-16-15-21(17-20-9-6-5-7-10-20)26-24(28)23(27)18(2)25/h5-7,9-14,18,21,23,27H,3-4,8,15-17,25H2,1-2H3,(H,26,28)/t18-,21-,23+/m0/s1

IUPAC InChI key

NJJDDOXTSSONSJ-AVCGJXAMSA-N
LPV

wwPDB Information

Atom count

63 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned