Chemical Components in the PDB

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0V4 : Summary

Code

0V4

One-letter code

X

Molecule name

(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside

Synonyms

16-O-Me-Fusicoccin H

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside

Formula

C27 H44 O8

Formal charge

0

Molecular weight

496.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
SMILES CACTVS 3.370 COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C4=C(CC[C]4(C)C=C12)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)COC
Canonical SMILES CACTVS 3.370 COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)COC

IUPAC InChI

InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1

IUPAC InChI key

ZKINNMSFCCOPQI-MKYFCGQTSA-N
0V4

wwPDB Information

Atom count

79 (35 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-28

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned