Chemical Components in the PDB

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FY5 : Summary

Code

FY5

One-letter code

X

Molecule name

estrone 3-sulfate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Formula

C18 H22 O5 S

Formal charge

0

Molecular weight

350.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
SMILES OpenEye OEToolkits 2.0.6 CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1

IUPAC InChI key

JKKFKPJIXZFSSB-OVWQWFNUSA-N
FY5

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-16

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned