Chemical Components in the PDB

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0W3 : Summary

Code

0W3

One-letter code

X

Molecule name

(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid

Synonyms

Ionomycin

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
OpenEye OEToolkits 1.7.6 (Z,4R,6S,8S,12R,14R,18R,19R,20S,21S)-4,6,8,12,14,18,20-heptamethyl-22-[(2S,5S)-5-methyl-5-[(2R,5S)-5-methyl-5-[(1R)-1-oxidanylethyl]oxolan-2-yl]oxolan-2-yl]-19,21-bis(oxidanyl)-9,11-bis(oxidanylidene)docos-16-enoic acid

Formula

C41 H72 O9

Formal charge

0

Molecular weight

709.005 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=C\C(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
SMILES CACTVS 3.370 C[CH](CCC(O)=O)C[CH](C)C[CH](C)C(=O)CC(=O)[CH](C)C[CH](C)CC=C[CH](C)[CH](O)[CH](C)[CH](O)C[CH]1CC[C](C)(O1)[CH]2CC[C](C)(O2)[CH](C)O
SMILES OpenEye OEToolkits 1.7.6 CC(CCC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O
Canonical SMILES CACTVS 3.370 C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C/C=C\[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O

IUPAC InChI

InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1

IUPAC InChI key

OQWWWMDCZGMEFT-PUAVNTAHSA-N
0W3

wwPDB Information

Atom count

122 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-17

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned