Chemical Components in the PDB

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PZN : Summary

Code

PZN

One-letter code

X

Molecule name

3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-({(2S)-2-[5-tert-butyl-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxopyrazin-1(2H)-yl]butanoyl}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate
OpenEye OEToolkits 1.5.0 (3S)-3-[[(2S)-2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxo-pyrazin-1-yl]butanoyl]amino]-5-(hexyl-methyl-amino)-4-oxo-pentanoate

Formula

C28 H44 N7 O6

Formal charge

-1

Molecular weight

574.692 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC(C(=O)CN(CCCCCC)C)NC(=O)C(N1C(=O)C(=NC(=C1)C(C)(C)C)NCc2nonc2C)CC
SMILES CACTVS 3.341 CCCCCCN(C)CC(=O)[CH](CC([O-])=O)NC(=O)[CH](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CCCCCCN(C)CC(=O)C(CC(=O)[O-])NC(=O)C(CC)N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C
Canonical SMILES CACTVS 3.341 CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC[N@](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C

IUPAC InChI

InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p-1/t19-,21-/m0/s1

IUPAC InChI key

XIMITGPWYYFUQF-FPOVZHCZSA-M
PZN

wwPDB Information

Atom count

85 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned