Chemical Components in the PDB

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LAR : Summary

Code

LAR

One-letter code

X

Molecule name

LATRUNCULIN A

Synonyms

4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13.3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
OpenEye OEToolkits 1.5.0 (4R)-4-[(1R,4S,5Z,7E,11Z,15R,17R)-17-hydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,7,11-trien-17-yl]-1,3-thiazolidin-2-one

Formula

C22 H31 N O5 S

Formal charge

0

Molecular weight

421.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CC=CCCC(=C3)C)C
SMILES CACTVS 3.385 C[CH]1CC[CH]2C[CH](C[C](O)(O2)[CH]3CSC(=O)N3)OC(=O)C=C(C)CCC=CC=C1
SMILES OpenEye OEToolkits 1.7.5 CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C
Canonical SMILES CACTVS 3.385 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\C=C\1
Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C

IUPAC InChI

InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1

IUPAC InChI key

DDVBPZROPPMBLW-IZGXTMSKSA-N
LAR

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned