Chemical Components in the PDB

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G3L : Summary

Code

G3L

One-letter code

X

Molecule name

Nomilin

Synonyms

[(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

Systematic names

Not Assigned

Formula

C28 H34 O9

Formal charge

0

Molecular weight

514.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)O[CH]1CC(=O)OC(C)(C)[CH]2CC(=O)[C]3(C)[CH](CC[C]4(C)[CH](OC(=O)[CH]5O[C]345)c6cocc6)[C]12C
SMILES OpenEye OEToolkits 2.0.7 CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)c6ccoc6)C)C)(C)C
Canonical SMILES CACTVS 3.385 CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]12C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)c6ccoc6)C)C)(C)C

IUPAC InChI

InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

IUPAC InChI key

KPDOJFFZKAUIOE-WNGDLQANSA-N
G3L

wwPDB Information

Atom count

71 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned