Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CI2 : Summary

Code

CI2

One-letter code

X

Molecule name

(5BETA)-PREGNANE-3,20-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5alpha,8alpha,10alpha,14beta,17alpha)-pregnane-3,20-dione
OpenEye OEToolkits 1.5.0 (5R,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Formula

C21 H32 O2

Formal charge

0

Molecular weight

316.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C
SMILES CACTVS 3.341 CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Canonical SMILES CACTVS 3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C

IUPAC InChI

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

IUPAC InChI key

XMRPGKVKISIQBV-XWOJZHJZSA-N
CI2

wwPDB Information

Atom count

55 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned