Chemical Components in the PDB

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MUL : Summary

Code

MUL

One-letter code

X

Molecule name

TIAMULIN

Synonyms

(4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate

Formula

C28 H47 N O4 S

Formal charge

0

Molecular weight

493.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN(CC)CC)C(C(CC1)C)(C)C23)C
SMILES CACTVS 3.341 CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C(=O)CC3
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C
Canonical SMILES CACTVS 3.341 CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C

IUPAC InChI

InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1

IUPAC InChI key

UURAUHCOJAIIRQ-QGLSALSOSA-N
MUL

wwPDB Information

Atom count

81 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned