Chemical Components in the PDB

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STG : Summary

Code

STG

One-letter code

X

Molecule name

ESTRIOL 3-(B-D-GLUCURONIDE)

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta,16alpha,17alpha)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid
OpenEye OEToolkits 1.5.0 (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid

Formula

C24 H32 O9

Formal charge

0

Molecular weight

464.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C5OC(Oc1ccc2c(c1)CCC3C4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1C[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

IUPAC InChI key

UZKIAJMSMKLBQE-JRSYHJKYSA-N
STG

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned