Chemical Components in the PDB

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EZT : Summary

Code

EZT

One-letter code

X

Molecule name

(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta,17alpha)-17-{(E)-2-[2-(trifluoromethyl)phenyl]ethenyl}estra-1(10),2,4-triene-3,17-diol
OpenEye OEToolkits 1.5.0 (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Formula

C27 H29 F3 O2

Formal charge

0

Molecular weight

442.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C=Cc5ccccc5C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F)(F)F)O)O

IUPAC InChI

InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1

IUPAC InChI key

WSMPLUQFTPBNJI-NYFISDDFSA-N
EZT

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned