Chemical Components in the PDB

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6KZ : Summary

Code

6KZ

One-letter code

X

Molecule name

N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.9.2 N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

Formula

C23 H33 N5 O5

Formal charge

0

Molecular weight

459.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C
SMILES CACTVS 3.385 CC[CH](NC(=O)[CH](CC(C)C)NC(=O)N1CCOCC1)[CH](O)c2noc(n2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CCC(C(c1nc(on1)c2ccccc2)O)NC(=O)C(CC(C)C)NC(=O)N3CCOCC3
Canonical SMILES CACTVS 3.385 CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H]([C@H](c1nc(on1)c2ccccc2)O)NC(=O)[C@H](CC(C)C)NC(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1

IUPAC InChI key

SEDXNAIXMHPLCI-GBESFXJTSA-N
6KZ

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned