Chemical Components in the PDB

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JZC : Summary

Code

JZC

One-letter code

X

Molecule name

(5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]

Systematic names

ProgramVersionName
ACDLabs 11.02 (5E,9E,11E)-14,16-dihydroxy-11-{[2-oxo-2-(piperidin-1-yl)ethoxy]imino}-3,4,7,8,11,12-hexahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 1.6.1 (3E,4E,8E)-15,17-dihydroxy-3-(2-oxo-2-piperidin-1-yl-ethoxy)imino-12-oxabicyclo[12.4.0]octadeca-1(18),4,8,14,16-pentaen-13-one

Formula

C24 H30 N2 O6

Formal charge

0

Molecular weight

442.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C2OCCC=CCCC=C\C(=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23
SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc2c1)=NOCC(=O)N3CCCCC3
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=CCCOC2=O)O)O
Canonical SMILES CACTVS 3.352 Oc1cc(O)c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1)=N/OCC(=O)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c2c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCOC2=O)O)O

IUPAC InChI

InChI=1S/C24H30N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4,6,10,15-16,27-28H,1,3,5,7-9,11-14,17H2/b4-2+,10-6+,25-19-

IUPAC InChI key

NHVOTZLAUSUFLW-LUHBRQSQSA-N
JZC

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned