Chemical Components in the PDB

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7EC : Summary

Code

7EC

One-letter code

X

Molecule name

4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 2.0.6 (4-bromophenyl) (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Formula

C31 H32 Br N O6 S

Formal charge

0

Molecular weight

626.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)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)OCCN6CCCCC6)O

IUPAC InChI

InChI=1S/C31H32BrNO6S/c32-23-8-14-26(15-9-23)39-40(35,36)28-20-27-29(21-4-10-24(34)11-5-21)30(31(28)38-27)22-6-12-25(13-7-22)37-19-18-33-16-2-1-3-17-33/h4-15,27-28,31,34H,1-3,16-20H2/t27-,28+,31+/m0/s1

IUPAC InChI key

HDHZSSXXZAIHCP-WTNLLYQRSA-N
7EC

wwPDB Information

Atom count

72 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-14

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned