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ZK5 : Summary

Code

ZK5

One-letter code

X

Molecule name

9ALPHA-FLUOROCORTISOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (11alpha)-9-fluoro-11,17,21-trihydroxypregn-4-ene-3,20-dione
OpenEye OEToolkits 1.5.0 (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Formula

C21 H29 F O5

Formal charge

0

Molecular weight

380.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
SMILES CACTVS 3.341 C[C]12C[CH](O)[C]3(F)[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[C]2(O)C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F
Canonical SMILES CACTVS 3.341 C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F

IUPAC InChI

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

IUPAC InChI key

AAXVEMMRQDVLJB-BULBTXNYSA-N
ZK5

wwPDB Information

Atom count

56 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned