Chemical Components in the PDB

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0I3 : Summary

Code

0I3

One-letter code

X

Molecule name

Andilesin C

Systematic names

Not Assigned

Formula

C25 H32 O5

Formal charge

0

Molecular weight

412.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)OC(=O)C=C[C]2(C)[CH]1CC[C]34C[C]5(C)C[CH]6C(=O)OC[C]36[C](C)(C[CH]24)C5=O
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CCC34CC5(CC6C3(COC6=O)C(C5=O)(CC4C2(C=CC(=O)O1)C)C)C)C
Canonical SMILES CACTVS 3.385 CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC[C@@]34C[C@@]5(C)C[C@@H]6C(=O)OC[C@@]36[C@@](C)(C[C@@H]24)C5=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12C[C@@H]3C(=O)OC[C@]34[C@](C1=O)(C[C@@H]5[C@@]4(C2)CC[C@@H]6[C@@]5(C=CC(=O)OC6(C)C)C)C

IUPAC InChI

InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1

IUPAC InChI key

UOLOMGXHYRADOZ-HMAPIXHDSA-N
0I3

wwPDB Information

Atom count

62 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-09

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned