Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LV0 : Summary

Code

LV0

One-letter code

X

Molecule name

~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

Formula

C21 H21 N3 O3 S

Formal charge

0

Molecular weight

395.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(C(=O)NCc2nccs2)O)NC(=O)c3ccccc3
Canonical SMILES CACTVS 3.385 O[C@@H]([C@@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2nccs2)O)NC(=O)c3ccccc3

IUPAC InChI

InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1

IUPAC InChI key

UFZXDNQNUPUWBP-MJGOQNOKSA-N

Has sub-components

 BEZ , 01B , LU3
LV0

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-08

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned