Chemical Components in the PDB

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2ZE : Summary

Code

2ZE

One-letter code

X

Molecule name

(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthale ne-3,9-diol

Synonyms

Aphidicolin

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol

Formula

C20 H34 O4

Formal charge

0

Molecular weight

338.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC4(O)C3CC2C(C1(C(C(C)(CO)C(O)CC1)CC2)C)(C3)CC4
SMILES CACTVS 3.385 C[C]1(CO)[CH](O)CC[C]2(C)[CH]1CC[CH]3C[CH]4C[C]23CC[C]4(O)CO
SMILES OpenEye OEToolkits 1.7.6 CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
Canonical SMILES CACTVS 3.385 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O

IUPAC InChI

InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

IUPAC InChI key

NOFOAYPPHIUXJR-APNQCZIXSA-N
2ZE

wwPDB Information

Atom count

58 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned