Chemical Components in the PDB

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R18 : Summary

Code

R18

One-letter code

X

Molecule name

(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one
OpenEye OEToolkits 1.5.0 (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Formula

C19 H24 O2

Formal charge

0

Molecular weight

284.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
SMILES CACTVS 3.341 C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O
Canonical SMILES CACTVS 3.341 C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O

IUPAC InChI

InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

IUPAC InChI key

CCCIJQPRIXGQOE-XWSJACJDSA-N
R18

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned