Chemical Components in the PDB

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7J9 : Summary

Code

7J9

One-letter code

X

Molecule name

6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid
OpenEye OEToolkits 2.0.6 6-[4-[(1~{S},4~{S},6~{R})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]hexanoic acid

Formula

C30 H29 Br O8 S

Formal charge

0

Molecular weight

629.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=C(c1ccc(cc1)OCCCCCC(=O)O)C3C(CC2O3)S(=O)(Oc4ccc(cc4)Br)=O)c5ccc(cc5)O
SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)O)O

IUPAC InChI

InChI=1S/C30H29BrO8S/c31-21-9-15-24(16-10-21)39-40(35,36)26-18-25-28(19-5-11-22(32)12-6-19)29(30(26)38-25)20-7-13-23(14-8-20)37-17-3-1-2-4-27(33)34/h5-16,25-26,30,32H,1-4,17-18H2,(H,33,34)/t25-,26+,30+/m0/s1

IUPAC InChI key

OYYHCTSLZWUYHC-LUXHBGHRSA-N
7J9

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-01

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned