Chemical Components in the PDB

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ZUN : Summary

Code

ZUN

One-letter code

X

Molecule name

(4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-N-[4-(dihydroxyamino)benzyl]-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide
OpenEye OEToolkits 1.9.2 (2S,4R)-N-[[4-[bis(oxidanyl)amino]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Formula

C18 H22 N4 O6

Formal charge

0

Molecular weight

390.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
SMILES CACTVS 3.385 Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)N(O)O)on1
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)N(O)O)O
Canonical SMILES CACTVS 3.385 Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)on1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)O

IUPAC InChI

InChI=1S/C18H22N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1

IUPAC InChI key

WJYVXCQUWDPFNN-ZBFHGGJFSA-N
ZUN

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned