Chemical Components in the PDB

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LAB : Summary

Code

LAB

One-letter code

X

Molecule name

LATRUNCULIN B

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
OpenEye OEToolkits 1.5.0 (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

Formula

C20 H29 N O5 S

Formal charge

0

Molecular weight

395.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
SMILES CACTVS 3.341 C[CH]1CC[CH]2C[CH](C[C](O)(O2)[CH]3CSC(=O)N3)OC(=O)C=C(C)CCC=C1
SMILES OpenEye OEToolkits 1.5.0 CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
Canonical SMILES CACTVS 3.341 C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C1)\C

IUPAC InChI

InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

IUPAC InChI key

NSHPHXHGRHSMIK-JRIKCGFMSA-N
LAB

wwPDB Information

Atom count

56 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned