Chemical Components in the PDB

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7E0 : Summary

Code

7E0

One-letter code

X

Molecule name

trichothecene

Synonyms

(11beta)-12,13-epoxytrichothec-9-ene

Systematic names

ProgramVersionName
ACDLabs 12.01 (11beta)-12,13-epoxytrichothec-9-ene
OpenEye OEToolkits 2.0.6 (1~{R},2~{R},7~{R},9~{R},12~{S})-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]

Formula

C15 H22 O2

Formal charge

0

Molecular weight

234.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1=CC2OC3CCC(C2(CC1)C)(C34CO4)C
SMILES CACTVS 3.385 CC1=C[CH]2O[CH]3CC[C](C)([C]2(C)CC1)[C]34CO4
SMILES OpenEye OEToolkits 2.0.6 CC1=CC2C(CC1)(C3(CCC(C34CO4)O2)C)C
Canonical SMILES CACTVS 3.385 CC1=C[C@H]2O[C@@H]3CC[C@](C)([C@@]2(C)CC1)[C@]34CO4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C

IUPAC InChI

InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1

IUPAC InChI key

LZAJKCZTKKKZNT-QMIVOQANSA-N
7E0

wwPDB Information

Atom count

39 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned