Chemical Components in the PDB

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HCY : Summary

Code

HCY

One-letter code

X

Molecule name

(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione

Synonyms

CORTISOL

Systematic names

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

Formula

C21 H30 O5

Formal charge

0

Molecular weight

362.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
SMILES CACTVS 3.341 C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Canonical SMILES CACTVS 3.341 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

IUPAC InChI

InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

IUPAC InChI key

JYGXADMDTFJGBT-VWUMJDOOSA-N
HCY

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned