Chemical Components in the PDB

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ZPN : Summary

Code

ZPN

One-letter code

X

Molecule name

(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide

Synonyms

(-)-ZAMPANOLIDE (Bound form)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide
OpenEye OEToolkits 1.7.6 (2Z,4E)-N-[(S)-[(1S,7Z,9E,13S,15E,17S)-7,15-dimethyl-19-methylidene-5,11-bis(oxidanylidene)-12,21-dioxabicyclo[15.3.1]henicosa-7,9,15-trien-13-yl]-oxidanyl-methyl]hexa-2,4-dienamide

Formula

C29 H39 N O6

Formal charge

0

Molecular weight

497.623 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(/C=C\C=C\C)NC(O)C1OC(=O)C=CC=C(CC(=O)CCCC2OC(C=C(C)C1)CC(=C)/C2)C
SMILES CACTVS 3.370 CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CC(=C)C[CH](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C
SMILES OpenEye OEToolkits 1.7.6 CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O
Canonical SMILES CACTVS 3.370 C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2CC(=C)C[C@H](CCCC(=O)CC(=C\C=C\C(=O)O1)/C)O2)/C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CC(=C)C[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O

IUPAC InChI

InChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1

IUPAC InChI key

KNEMNZWQWFRUIB-KZVIXHMTSA-N
ZPN

wwPDB Information

Atom count

75 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned