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2UO : Summary

Code

2UO

One-letter code

X

Molecule name

Mevastatin, Compactin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(1~{S},7~{S},8~{S},8~{a}~{R})-7-methyl-8-[2-[(2~{R},4~{R})-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate

Formula

C23 H34 O5

Formal charge

0

Molecular weight

390.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)[CH]12
SMILES OpenEye OEToolkits 2.0.6 CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O

IUPAC InChI

InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1

IUPAC InChI key

AJLFOPYRIVGYMJ-INTXDZFKSA-N
2UO

wwPDB Information

Atom count

62 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned