Chemical Components in the PDB

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ESZ : Summary

Code

ESZ

One-letter code

X

Molecule name

(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 1.9.2 (8R,9S,13S,14S,16R,17R)-16-bromanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Formula

C18 H23 Br O2

Formal charge

0

Molecular weight

351.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
SMILES OpenEye OEToolkits 1.9.2 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O

IUPAC InChI

InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

IUPAC InChI key

ICCJJRSEGGYXMX-ZXXIGWHRSA-N
ESZ

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-20

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned