Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TUA : Summary

Code

TUA

One-letter code

X

Molecule name

prednisolone

Synonyms

(11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
OpenEye OEToolkits 2.0.7 (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one

Formula

C21 H28 O5

Formal charge

0

Molecular weight

360.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C
SMILES CACTVS 3.385 C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO
SMILES OpenEye OEToolkits 2.0.7 CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O
Canonical SMILES CACTVS 3.385 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O

IUPAC InChI

InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

IUPAC InChI key

OIGNJSKKLXVSLS-VWUMJDOOSA-N
TUA

wwPDB Information

Atom count

54 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-31

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned