Chemical Components in the PDB

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YNU : Summary

Code

YNU

One-letter code

X

Molecule name

eplerenone

Systematic names

Not Assigned

Formula

C24 H30 O6

Formal charge

0

Molecular weight

414.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
SMILES OpenEye OEToolkits 2.0.6 CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC

IUPAC InChI

InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

IUPAC InChI key

JUKPWJGBANNWMW-VWBFHTRKSA-N
YNU

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-20

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned