Chemical Components in the PDB

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1F5 : Summary

Code

1F5

One-letter code

X

Molecule name

(1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5-diol

Synonyms

Cotylenin A

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name)

Formula

C33 H50 O11

Formal charge

0

Molecular weight

622.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O4C(C5OC6C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC(C46O5)COC)(C7OC7)C
SMILES CACTVS 3.370 COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)[CH]7CO7
SMILES OpenEye OEToolkits 1.7.6 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O)C(C)C)C)(COC)O
Canonical SMILES CACTVS 3.370 COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]\3CC[C@](O)(COC)C\3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7CO7)O)C(C)C)C)(COC)O

IUPAC InChI

InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21+,22-,24-,25-,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1

IUPAC InChI key

SMQRKTIIIYTOTN-XWJJHAMOSA-N
1F5

wwPDB Information

Atom count

94 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-11

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned