Chemical Components in the PDB

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C0R : Summary

Code

C0R

One-letter code

X

Molecule name

CORTICOSTERONE

Synonyms

(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE

Systematic names

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

Formula

C21 H30 O4

Formal charge

0

Molecular weight

346.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CO)C3C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
SMILES CACTVS 3.341 C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Canonical SMILES CACTVS 3.341 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
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@@H]4C(=O)CO)C)O

IUPAC InChI

InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

IUPAC InChI key

OMFXVFTZEKFJBZ-HJTSIMOOSA-N
C0R

wwPDB Information

Atom count

55 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-18

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned